From hwsheng at jhu.edu  Tue Oct  1 05:23:25 2002
From: hwsheng at jhu.edu (HW Sheng)
Date: Mon, 30 Sep 2002 23:23:25 -0400
Subject: [CPMD-list] TCPU
Message-ID: <000801c268f9$e8ea2680$a567dc80@mrs.jhu.edu>

Greetings, all.

I am runing an ab intio job on a Linux/Alpha cluster. (10 dual Ev 6 alpha processors + 3com network switch + LAM). I noticed that the TCPU of the output is around 20 seconds (per step), but the real time almost doubles the number. Does that mean that half of the running time was wasted on the data transfer? Did this happen to you before? I used netPIPE to check the network performance, and nothing unusal was detected. Thanks for your input.

Howard Sheng
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://cpmd.org/pipermail/cpmd-list/attachments/20020930/aa19bf22/attachment.html 

From ketajone at yahoo.com  Tue Oct  1 08:32:59 2002
From: ketajone at yahoo.com (Keta Jones)
Date: Mon, 30 Sep 2002 23:32:59 -0700 (PDT)
Subject: [CPMD-list] On periodic boundary conditions
In-Reply-To: <008101c2609d$20ebee20$0201a8c0@SonyLuca>
Message-ID: <20021001063259.36706.qmail@web13108.mail.yahoo.com>

Dear All,

Can anyone help me how to build the PP for my water
system ? I have references of Vanderbilt.But I can not
convert the reference to code.I want to reproduce some
results of 
"Ab initio liquid water. k.laasonen et. JCP 9080 99
1993"

It is required only for my BS project.Basically I need
the PP files for water.In my short term project I may
not
get time to know how to develop the PP libraries.Still
if some one helps me I do can do it.

I will greatly appreciate someone's input.

regards,
keta Jones

__________________________________________________
Do you Yahoo!?
New DSL Internet Access from SBC & Yahoo!
http://sbc.yahoo.com


From atte.sillanpaa at oulu.fi  Tue Oct  1 08:52:25 2002
From: atte.sillanpaa at oulu.fi (=?ISO-8859-1?Q?Atte_Sillanp=E4=E4?=)
Date: Tue, 1 Oct 2002 09:52:25 +0300 (EEST)
Subject: [CPMD-list] On periodic boundary conditions (? -> VDB-PP)
In-Reply-To: <20021001063259.36706.qmail@web13108.mail.yahoo.com>
Message-ID: <Pine.GSO.4.44.0210010945140.1366-100000@paju.oulu.fi>

On Mon, 30 Sep 2002, Keta Jones wrote:

> Dear All,
>
> Can anyone help me how to build the PP for my water system ? I have
> references of Vanderbilt.But I can not convert the reference to
> code.I want to reproduce some results of "Ab initio liquid water.
> k.laasonen et. JCP 9080 99 1993"

Hello Keta,

the Vanderbilt pseudopotential generation code can be downloaded from
here:

http://www.physics.rutgers.edu/~dhv/uspp/

You should also go through the discussion about Vanderbilt pseudos on
this list from the archive. I am sure it is of use. You can download
input files for generation of Vanderbilt pseudopotentials for some
selected atoms (and GGAs) from the same above site. As the generation
code produces binary files, you should create those yourself on your
platform (see earlier discussion). However, if you insist on using
BLYP-as the functional, this is straightforward to change in the
intput file. After any modifications you should check the quality of
the pseudos. A water simulation is pretty ok for this.

Hope this helps.

Cheers,

	atte.sillanpaa at oulu.fi		+358 (0)8 553 1681 (work), KE 368
	Dept. of Physical Chemistry	+358 (0)40 592 7369 (gsm)
	Po-BOX 3000
	FIN-90014 University of Oulu
	FINLAND
                  |   Entropy requires no maintenance.   |




From axel.kohlmeyer at theochem.ruhr-uni-bochum.de  Tue Oct  1 10:21:40 2002
From: axel.kohlmeyer at theochem.ruhr-uni-bochum.de (Axel Kohlmeyer)
Date: Tue, 01 Oct 2002 10:21:40 +0200
Subject: [CPMD-list] TCPU 
In-Reply-To: Your message of "Mon, 30 Sep 2002 23:23:25 EDT."
             <000801c268f9$e8ea2680$a567dc80@mrs.jhu.edu> 
Message-ID: <200210010821.g918LeS16373@yello.theochem.ruhr-uni-bochum.de>

>>> "HW" == HW Sheng <hwsheng at jhu.edu> writes:

HW> This is a multi-part message in MIME format.

HW> ------=_NextPart_000_0005_01C268D8.60999DE0
HW> Content-Type: text/plain;
HW> 	charset="iso-8859-1"
HW> Content-Transfer-Encoding: quoted-printable

HW> Greetings, all.

HW> I am runing an ab intio job on a Linux/Alpha cluster. (10 dual Ev 6 =
HW> alpha processors + 3com network switch + LAM). I noticed that the TCPU =
HW> of the output is around 20 seconds (per step), but the real time almost =
HW> doubles the number. Does that mean that half of the running time was =
HW> wasted on the data transfer? Did this happen to you before? I used =
HW> netPIPE to check the network performance, and nothing unusal was =
HW> detected. Thanks for your input.

HW> Howard Sheng


hi howard!

this is to be expected. running cpmd in parallel needs an extreme amount
of communication bandwith. that means on a (i assume) 100MBit network
you will have to wait rather long for the communications.  

TCPU gives you the amount of cputime used per time step. since the lam
mpi library does not consume cpu time while waiting for communications
(which is a big advantage over the competing mpich library, IMO), you
are _only_ seeing how much time was used for the computations in cpmd.

from my experience - we are running cpmd in parallel over 100MBit
ethernet (rarely), Gigabit ethernet (routinely) and SCI (predomninantly
now) - you can get a reasonable performance over ethernet only for not
too large problems and a small number of compute nodes (up to 4 dual cpu
machines, up to 8 single cpu machines for gigabit ethernet, 2/4 for
100MBit ethernet). if you want to run cpmd on a larger number of
machines efficiently, you need to have a high-speed (and high-price)
network like SCI or myrinet.

all the best,
    axel kohlmeyer.

HW> ------=_NextPart_000_0005_01C268D8.60999DE0--

HW> _______________________________________________
HW> CPMD-list mailing list
HW> CPMD-list at cpmd.org
HW> http://www.cpmd.org/mailman/listinfo/cpmd-list



--

=======================================================================
Axel Kohlmeyer       e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de
Lehrstuhl fuer Theoretische Chemie          Phone: ++49 (0)234/32-26673
Ruhr-Universitaet Bochum - NC 03/53         Fax:   ++49 (0)234/32-14045
D-44780 Bochum                   http://www.theochem.ruhr-uni-bochum.de
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.


From Christian.Boehme at theochem.ruhr-uni-bochum.de  Tue Oct  1 10:48:29 2002
From: Christian.Boehme at theochem.ruhr-uni-bochum.de (Christian.Boehme at theochem.ruhr-uni-bochum.de)
Date: Tue, 1 Oct 2002 10:48:29 +0200 (CEST)
Subject: [CPMD-list] Postdoc opening at RUB
Message-ID: <Pine.LNX.4.44.0210011045540.8867-100000@bruckner.theochem.ruhr-uni-bochum.de>

----------------------------------------------------------------
     POSTDOCTORAL POSITION: Proton Transfer in Biosystems
                Bochum University, Germany 
----------------------------------------------------------------

Applications are invited for a research associate position.
The preferred starting date would be spring 2003.

The ideal candidate would have significant experience in mixed 
quantum/classical, Car-Parrinello, and/or path integral 
simulations. She or he would work primarily on quantum simulations 
of proton transfer along hydrogen-bond networks in complex 
biological systems.  

In addition, a PhD position in electronic structure theory 
(surface science, heterogeneous catalysis, theoretical STM imaging) 
is expected to become available in July/August 2003.  

The Theoretical Chemistry Group at RUB offers an exciting 
interdisciplinary environment with excellent working 
conditions including a 500 GFLOPS parallel machine.
The techniques used and developed in the Marx group are covered in 
http://www.theochem.ruhr-uni-bochum.de/go/cprev.html
and additional information can be obtained from the home page.

Candidates should send a detailed CV and contact information 
for academic references to <office at theochem.ruhr-uni-bochum.de>.
Consideration of candidates will begin immediately and continue
until the position is filled. The University particularly 
welcomes applications from women.

Professor Dominik Marx               
Lehrstuhl fuer Theoretische Chemie    Phone : ++49 234 322 6485 
Ruhr-Universitaet Bochum              Fax   : ++49 234 321 4045
44780 Bochum                 office at theochem.ruhr-uni-bochum.de
Germany                 http://www.theochem.ruhr-uni-bochum.de/
----------------------------------------------------------------




From sebastia at mpip-mainz.mpg.de  Tue Oct  1 10:48:35 2002
From: sebastia at mpip-mainz.mpg.de (Daniel Sebastiani)
Date: Tue, 1 Oct 2002 10:48:35 +0200 (CEST)
Subject: [CPMD-list] TCPU
In-Reply-To: <000801c268f9$e8ea2680$a567dc80@mrs.jhu.edu>
Message-ID: <Pine.LNX.4.44.0210011029410.15346-100000@simu1.mpip-mainz.mpg.de>

Hello,

there are many aspects that determine the overall performance
of a parallel computer, but besides the speed of the
individual computing nodes, the network latency and throughput
is very important. With PC networks, it is usually a good idea
to invest into (expensive) high-performance interconnects
other than Ethernet. I do not know whether anyone already has
concrete experience with the new 1GB-Ethernet standard, but up
to now, one of the few relibale fast communication interfaces
for parallel computing is "MyriNet" (another one is called
"SCI"  but I do not know it very much). It is rated 2
Gigabit/s.

To give you an impression of the overall performance in a
large calculation, I am quoting below the timings for a given
system of about 4 GB total memory. As you can see, even with a
2 GBit/s network interface, a PC will typically spend 20% of
its time in communication, whereas the IBM power4 architecture
will only wait about 7-8%. BTW, the tasks are different, so
that total times cannot be compared.


Daniel.



IBM Regatta, 16 nodes:
 ****************************************************************
 SUBROUTINE            CALLS         CPU TIME        ELAPSED TIME
    FFT-G/S          1899032          5914.30             5942.00
 ...
 ----------------------------------------------------------------
 TOTAL TIME                          39748.15            39872.68
 ****************************************************************
 ================================================================
 = COMMUNICATION TASK  AVERAGE MESSAGE LENGTH  NUMBER OF CALLS  =
 = SEND/RECEIVE               56157. BYTES              48000.  =
 = BROADCAST                   4536. BYTES                231.  =
 = GLOBAL SUMMATION           25152. BYTES             191769.  =
 = GLOBAL MULTIPLICATION          0. BYTES                  1.  =
 = ALL TO ALL COMM           550549. BYTES             633362.  =
 =                             PERFORMANCE          TOTAL TIME  =
 = SEND/RECEIVE              834.526  MB/S           3.230 SEC  =
 = BROADCAST                  52.385  MB/S           0.020 SEC  =
 = GLOBAL SUMMATION           22.770  MB/S         847.320 SEC  =
 = GLOBAL MULTIPLICATION       0.000  MB/S           0.001 SEC  =
 = ALL TO ALL COMM           174.729  MB/S        1995.650 SEC  =
 = SYNCHRONISATION                                   2.580 SEC  =
 ================================================================




12-processor pentium + MyriNet:
 ****************************************************************
 SUBROUTINE            CALLS         CPU TIME        ELAPSED TIME
     FFTCOM           124845          3888.45             3889.89
   S_INVFFT            82000          3312.97             3314.76
 ...
 ----------------------------------------------------------------
 TOTAL TIME                          20782.73            20790.89
 ****************************************************************
 ================================================================
 = COMMUNICATION TASK  AVERAGE MESSAGE LENGTH  NUMBER OF CALLS  =
 = SEND/RECEIVE               74845. BYTES              52822.  =
 = BROADCAST                 319343. BYTES                810.  =
 = GLOBAL SUMMATION           74440. BYTES              17657.  =
 = GLOBAL MULTIPLICATION          0. BYTES                  1.  =
 = ALL TO ALL COMM           797078. BYTES             124845.  =
 =                             PERFORMANCE          TOTAL TIME  =
 = SEND/RECEIVE               75.235  MB/S          52.549 SEC  =
 = BROADCAST                  20.400  MB/S          12.680 SEC  =
 = GLOBAL SUMMATION            9.909  MB/S         475.514 SEC  =
 = GLOBAL MULTIPLICATION       0.000  MB/S           0.001 SEC  =
 = ALL TO ALL COMM            25.596  MB/S        3887.839 SEC  =
 = SYNCHRONISATION                                   1.369 SEC  =
 ================================================================







On Mon, 30 Sep 2002, HW Sheng wrote:

> Greetings, all.
>
> I am runing an ab intio job on a Linux/Alpha cluster. (10
> dual Ev 6 alpha processors + 3com network switch + LAM). I
> noticed that the TCPU of the output is around 20 seconds
> (per step), but the real time almost doubles the number.
> Does that mean that half of the running time was wasted on
> the data transfer? Did this happen to you before? I used
> netPIPE to check the network performance, and nothing unusal
> was detected. Thanks for your input.
>
> Howard Sheng
>

--------------------------------------------------------------
Daniel Sebastiani
Max-Planck-Institut            Dept. Prof. Spiess
f?r Polymerforschung           Phone  +49 6131 379 126
Ackermannweg 10                Fax    +49 6131 379 100
D-55128 Mainz, Germany         sebastia at mpip-mainz.mpg.de
--------------------------------------------------------------



From ketajone at yahoo.com  Tue Oct  1 13:03:44 2002
From: ketajone at yahoo.com (Keta Jones)
Date: Tue, 1 Oct 2002 04:03:44 -0700 (PDT)
Subject: [CPMD-list] On periodic boundary conditions (? -> VDB-PP)
In-Reply-To: <Pine.GSO.4.44.0210010945140.1366-100000@paju.oulu.fi>
Message-ID: <20021001110344.63486.qmail@web13103.mail.yahoo.com>

Could anyone please help for my following querries ?

I want to create the Vanderbilt PP for water using
uusp.
First I am testing with oxygen.Also I do not know how
to build PP for water though I can build for Oxygen
and Hydrogen separately.
I was going through the example input files for
oxygen.
But in file "o_ae_s2p4.adat" in line 5 
I can not know how to entry the keyword like
aasf,bbsf.
I want to know how to calculate that value, though I
have the eqn
r(i) = (1/z) * { exp(-aasf + [i-1]/bbsf) - exp(-aasf)
}

I know my z.Then how to proceed.

Thanks in advance.

=====
Keta
*********************************************************************************************************************
 Keta Jones                                                     
Graduate Student                                            
Xavier Institute                                                
Singapore                                                        
**********************************************************************************************************************

__________________________________________________
Do you Yahoo!?
New DSL Internet Access from SBC & Yahoo!
http://sbc.yahoo.com


From ketajone at yahoo.com  Tue Oct  1 13:08:20 2002
From: ketajone at yahoo.com (Keta Jones)
Date: Tue, 1 Oct 2002 04:08:20 -0700 (PDT)
Subject: [CPMD-list] Vanderbilt Pseudopotential
Message-ID: <20021001110820.94176.qmail@web13104.mail.yahoo.com>

Could anyone please help for my following querries ?

I want to create the Vanderbilt PP for water using
uusp.
First I am testing with oxygen.Also I do not know how
to build PP for water though I can build for Oxygen
and Hydrogen separately.
I was going through the example input files for
oxygen.
But in file "o_ae_s2p4.adat" in line 5 
I can not know how to entry the keyword like
aasf,bbsf.
I want to know how to calculate that value, though I
have the eqn
r(i) = (1/z)*{exp(-aasf + [i-1]/bbsf)-exp(-aasf)}

I know my z.Then how to proceed.

Thanks in advance.


=====
Keta
*********************************************************************************************************************
 Keta Jones                                                     
Graduate Student                                            
Xavier Institute                                                
Singapore                                                        
**********************************************************************************************************************

__________________________________________________
Do you Yahoo!?
New DSL Internet Access from SBC & Yahoo!
http://sbc.yahoo.com


From klein at institut.physiochem.uni-bonn.de  Tue Oct  1 17:48:54 2002
From: klein at institut.physiochem.uni-bonn.de (Roger A. Klein, MA, PhD, MB, BChir, CChem, FRSC, MIFireE)
Date: Tue, 01 Oct 2002 17:48:54 +0200
Subject: [CPMD-list] [Fwd: Re: WWW Form Submission]
Message-ID: <3D99C3E6.2EB43645@institut.physiochem.uni-bonn.de>


-------- Original Message --------
Subject: Re: WWW Form Submission
Date: Tue, 01 Oct 2002 16:39:43 +0200
From: "Roger A. Klein, MA, PhD, MB, BChir, CChem, FRSC, MIFireE"
<klein at institut.physiochem.uni-bonn.de>
Reply-To: klein at institut.physiochem.uni-bonn.de, rogeraklein at yahoo.co.uk
To: Alessandro Curioni <cur at cpmd.org>
References: <200209301211.OAA18062 at cpmd.org>

Dear Alessandro

Thank you for the information.

I wonder if you can answer a query for me. I am trying to compile and
link the source code using the SGI-ORIGIN script on an SGI-OCTANE (both
use 64-bit F90 for IRIX 6.5) but keep getting errors messages to do with
Fortran programming issues, e.g., IMAG needs to be DIMAG, some problems
with the Hollerith editing, use of (variable,'(4I)'), etc.

Could you tell me please what version of the F90 compiler has been used
for the SGI-ORIGIN script? Very many thanks for your help.

With best wishes and kind regards
Yours sincerely

Dr. Roger A. Klein

==============

Alessandro Curioni wrote:
> 
> Thank you for your submission.
> 
> Here are the information you need to get cpmdV3.5:
> userid: Roger
> passwd: cp2knea
> 
> Please contact cpmd at cpmd.org in case of problems.
> 
> We suggest to subscribe to our mailing list
> 
> Your cpmd.org team.


From hwsheng at jhu.edu  Wed Oct  2 00:51:00 2002
From: hwsheng at jhu.edu (HW Sheng)
Date: Tue, 01 Oct 2002 18:51:00 -0400
Subject: [CPMD-list] TCPU
References: <Pine.LNX.4.44.0210011029410.15346-100000@simu1.mpip-mainz.mpg.de>
Message-ID: <003901c2699d$05885d40$a567dc80@mrs.jhu.edu>

Hi, Axel and Daniel,

Many thanks! Now I have a better picture of the network computing. Still, I
am concerned about the latency. I reckon, there might be a way to reduce the
overhead (in my case, it's an outrageous 50%) spent on the inter-connetion.
But, anyways, I appriciate your help.

Howard



From hwsheng at jhu.edu  Wed Oct  2 01:10:59 2002
From: hwsheng at jhu.edu (HW Sheng)
Date: Tue, 01 Oct 2002 19:10:59 -0400
Subject: [CPMD-list] help on compiling
Message-ID: <004601c2699f$cdea5c00$a567dc80@mrs.jhu.edu>

Hi, there. Sorry to bother you again.

When comiling cpmd 3.5.3 on my Linux/Alpha cluster, where compaq fortran 1.2  is used, I encountered the following problem:

>make
....
fort -fast -arch host -c ./rwswap.f -o ./rwswap.o
..
f90: Info: ./swap.inc line28: Symbol in Block Data program unit is not in a COMMON block. [IUNITSW]
    INTEGER    ISWFIRST,NSWBLOCK,IUNITSW,ISIDISW,ISWRES
f90: Info: ./swap.inc line28: Symbol in Block Data program unit is not in a COMMON block. [ISIDISW]
    INTEGER    ISWFIRST,NSWBLOCK,IUNITSW,ISIDISW,ISWRES
f90: Info: ./swap.inc line28: Symbol in Block Data program unit is not in a COMMON block. [ISWRES]
    INTEGER    ISWFIRST,NSWBLOCK,IUNITSW,ISIDISW,ISWRES
f90:Info: ./swap.inc, line 51: Symbol in Block Data program unit is not in a COMMON block. [ISWMEM]
...

Despite the above errors(are they serious errors?), the excutable runs okay in first several tens of timesteps. However, the system crashes after that, as the memory runs out. I figure, there might be something wrong with the subroutine rwswap.F. Can anyone help me work out a quick solution to this problem? I have spent some time on it, but, no luck. Your help will be greatly appreciated. 

Howard Sheng
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://cpmd.org/pipermail/cpmd-list/attachments/20021001/96886f06/attachment.html 

From iivanov at cmm.chem.upenn.edu  Wed Oct  2 02:44:12 2002
From: iivanov at cmm.chem.upenn.edu (Ivaylo Ivanov)
Date: 01 Oct 2002 20:44:12 -0400
Subject: [CPMD-list] problem with USPP for Fe
Message-ID: <1033519452.487.57.camel@quicksilver>

Hello all,
I'm having problems using some of the ultrasoft pseudopotentials from
the PP library (for instance 026-Fe-gpbe-sp-bm.uspp).I noticed that
there have been some related messages posted to the mailing list.I tried
also the O and H pseudopotentials which seemed to work fine.As soon as I
switch to LSD and try iron I get very strange behavior in the
wavefunction optimization. Initially it looks OK but then there is a
sudden jump in the gradient and the energy increases too.I have attached
the input and output files from the run in case anyone is curious enough
to look.I would like to know if anyone has managed to get that
particular PP working and how.It wasn't clear from the previous
message(shown below) if the working PP is the same as the one in the
library (the numbers definitely look the same).Thanks very much in
advance.
--Ivaylo Ivanov
======================================================================
  Hi

this is the PP report printed in CPMD for an iron USPP
that works on my computer. Any noticable differences to
your USPP's?

   ------------------------------------------------------------
   |  iron                 PBE - GGA           exchange-corr  |
   |  z =  26.00  zv =  16.00  exfact =   5.00000             |
   |                            etot  =-252.61135             |
   |  index    orbital      occupation    energy              |
   |    1        300           2.00       -7.01               |
   |    2        310           6.00       -4.52               |
   |    3        320           6.50        -.69               |
   |    4        400           1.00        -.59               |
   |    5        410            .00        -.28               |
   |  keyps = 3     ifpcor = 0                                |
   |  rinner =      1.50     for L=    1                      |
   |  rinner =      1.50     for L=    2                      |
   |  rinner =      1.50     for L=    3                      |
   |  rinner =      1.50     for L=    4                      |
   |  rinner =      1.50     for L=    5                      |
   |    new generation scheme:                                |
   |    nbeta =  6     kkbeta =  599     rcloc =    2.0000    |
   |    ibeta     l     epsilon   rcut iptype                 |
   |       1      0      -7.01   2.00      2                  |
   |       2      0       -.59   2.00      2                  |
   |       3      1      -4.52   2.00      2                  |
   |       4      1       -.28   2.00      2                  |
   |       5      2       -.69   2.00      2                  |
   |       6      2        .60   2.00      2                  |
   |  npf    = 8  ptryc =  10.000                             |
   |  lloc   = 3  eloc   =    .000                            |
   |  ifqopt = 3  nqf    = 8  qtryc =  10.000                 |
   |  all electron calculation used koelling-harmon equation  |
   |         ************logarithmic mesh************         |
   ============================================================

Juerg

----------------------------------------------------------
Juerg Hutter                   Phone : ++41 1 635 4491
Physical Chemistry Institute   FAX   : ++41 1 635 6838
University of Zurich           E-mail: hutter at pci.unizh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland
----------------------------------------------------------

-- 
Ivaylo Ivanov
Center for Molecular Modeling | University of Pennsylvania
231 S.34 Street,              | Philadelphia,PA 19104-6323
tel: (215) 573 8697           | fax: (215) 573 6233 
e-mail: iivanov at cmm.chem.upenn.edu
-------------- next part --------------
 &CPMD  
    OPTIMIZE GEOMETRY 
    PCG MINIMIZE
    HESSIAN UNIT
    LSD
    STRUCTURE BONDS ANGLES
    MAXSTEP
     600
 &END
 &DFT  
 FUNCTIONAL PBE
  GC-CUTOFF
  1.0D-7
 &END
 &SYSTEM    
   SYMMETRY
    0
   CELL
    12.0 1.0 1.0  0. 0. 0.
   CUTOFF
    30.
   CHARGE
    0.
   MULTIPLICITY
    5
&END  
&ATOMS
*008-O-gpbe--bm.uspp NEWF BINARY
   0 0 0
1
0.0  0.0 3.40
*026-Fe-gpbe-sp-bm.uspp NEWF BINARY
   0 0 0
1
0.0 0.0 0.0
&END

-------------- next part --------------
 PROGRAM CPMD STARTED AT: Tue Oct  1 20:14:38 2002  


               ******  ******    ****  ****  ******   
              *******  *******   **********  *******  
             ***       **   ***  ** **** **  **   *** 
             **        **   ***  **  **  **  **    ** 
             **        *******   **      **  **    ** 
             ***       ******    **      **  **   *** 
              *******  **        **      **  *******  
               ******  **        **      **  ******   

                           VERSION 3.5.3

                            COPYRIGHT               
                      IBM RESEARCH DIVISION         
                MPI FESTKOERPERFORSCHUNG STUTTGART  

                       The CPMD consortium      
                    WWW:   http://www.cpmd.org
                 Mailinglist:   cpmd-list at cpmd.org
                     E-mail:   cpmd at cpmd.org


                  ***  Oct  1 2002 -- 18:34:11  ***

 THE INPUT FILE IS:                   /scratch2/6/ivanov/Mn/mn.in
 THIS JOB RUNS ON:                                         iam735
 THE CURRENT DIRECTORY IS: 
                                            /scratch2/6/ivanov/Mn
 THE TEMPORARY DIRECTORY IS: 
                                            /scratch2/6/ivanov/Mn
 THE PROCESS ID IS:                                      16833328
 

 OPTIMIZATION OF IONIC POSITIONS


 LOCAL SPIN DENSITY APPROXIMATION
 PATH TO THE RESTART FILES:                                    ./
 GRAM-SCHMIDT ORTHOGONALIZATION
 MAXIMUM NUMBER OF STEPS:                              6000 STEPS
 PRINT INTERMEDIATE RESULTS EVERY                     10001 STEPS
 STORE INTERMEDIATE RESULTS EVERY                     10001 STEPS
 STORE INTERMEDIATE RESULTS EVERY      6001 SELF-CONSISTENT STEPS
 NUMBER OF DISTINCT RESTART FILES:                              1
 TEMPERATURE IS CALCULATED ASSUMING EXTENDED BULK BEHAVIOR 
 FICTITIOUS ELECTRON MASS:                               900.0000
 TIME STEP:                                                5.0000
 CONVERGENCE CRITERIA FOR WAVEFUNCTION OPTIMIZATION:   1.0000E-05
 WAVEFUNCTION OPTIMIZATION BY PRECONDITIONED CG
 THRESHOLD FOR THE HESSIAN IS                              0.5000
 PERFORM QUADRATIC LINE SEARCH
 FULL ELECTRONIC GRADIENT IS USED 
 CONVERGENCE CRITERIA FOR GEOMETRY OPTIMIZATION:     5.000000E-04
 GEOMETRY OPTIMIZATION BY GDIIS/BFGS      
   SIZE OF GDIIS MATRIX:                                        5
 INITIAL HESSIAN IS UNIT MATRIX 
 SPLINE INTERPOLATION IN G-SPACE FOR PSEUDOPOTENTIAL FUNCTIONS
    NUMBER OF SPLINE POINTS:                                  501
 
 EXCHANGE CORRELATION FUNCTIONALS 
    LDA EXCHANGE:                                            NONE
    LDA XC THROUGH PADE APPROXIMATION
    S.GOEDECKER, J.HUTTER, M.TETER PRB 54 1703 (1996)
    GRADIENT CORRECTED FUNCTIONAL
    DENSITY THRESHOLD:                                1.00000E-07
    EXCHANGE ENERGY
       [PBE: J.P. PERDEW ET AL. PRL 77, 3865 (1996)]
    CORRELATION ENERGY 
       [PBE: J.P. PERDEW ET AL. PRL 77, 3865 (1996)]
 
 ***     DETSP| THE NEW SIZE OF THE PROGRAM IS  306618 kBYTES ***

 >>>>>>>> CENTER OF MASS HAS BEEN MOVED TO CENTER OF BOX <<<<<<<<


 ***************************** ATOMS ****************************
   NR   TYPE        X(bohr)        Y(bohr)        Z(bohr)     MBL
    1      O       6.000000       6.000000       8.642858       3
    2     Fe       6.000000       6.000000       5.242858       3
 ****************************************************************

 NUMBER OF STATES:                                             22
 NUMBER OF ELECTRONS:                                    22.00000
 CHARGE:                                                  0.00000
 ELECTRON TEMPERATURE(KELVIN):                            0.00000
 SPIN MULTIPLICITY:                                       QUINTET
 NUMBER OF ALPHA STATES:                                        9
 NUMBER OF BETA STATES:                                        13
 ALPHA OCCUPATION
  1.0  1.0  1.0  1.0  1.0  1.0  1.0  1.0  1.0
 BETA OCCUPATION
  1.0  1.0  1.0  1.0  1.0  1.0  1.0  1.0  1.0  1.0  1.0  1.0  1.0
 
   ============================================================   
   |  pseudopotential report: version  7.3.4 date 10- 1-2002  |   
   ------------------------------------------------------------   
   |  oxygen               PBE - GGA           exchange-corr  |   
   |  z =   8.00  zv =   6.00  exfact =   5.00000             |   
   |                            etot  = -31.58339             |   
   |  index    orbital      occupation    energy              |   
   |    1        200           2.00       -1.76               |   
   |    2        210           4.00       -0.66               |   
   |  keyps = 3     ifpcor = 0                                |   
   |  rinner =      0.80     for L=    1                      |   
   |  rinner =      0.80     for L=    2                      |   
   |  rinner =      0.80     for L=    3                      |   
   |    new generation scheme:                                |   
   |    nbeta =  4     kkbeta =  507     rcloc =    1.0000    |   
   |    ibeta     l     epsilon   rcut iptype                 |   
   |       1      0      -1.76   1.10      2                  |   
   |       2      0      -0.20   1.10      2                  |   
   |       3      1      -0.80   1.10      2                  |   
   |       4      1       0.20   1.10      2                  |   
   |  npf    = 8  ptryc =  10.000                             |   
   |  lloc   = 2  eloc   =   0.000                            |   
   |  ifqopt = 3  nqf    = 8  qtryc =  10.000                 |   
   |  all electron calculation used schroedinger equation     |   
   |         ************logarithmic mesh************         |   
   ============================================================   
 
   ============================================================   
   |  pseudopotential report: version  7.3.4 date 10- 1-2002  |   
   ------------------------------------------------------------   
   |  iron                 PBE - GGA           exchange-corr  |   
   |  z =  26.00  zv =  16.00  exfact =   5.00000             |   
   |                            etot  =-252.41280             |   
   |  index    orbital      occupation    energy              |   
   |    1        300           2.00       -7.01               |   
   |    2        310           6.00       -4.52               |   
   |    3        320           6.50       -0.69               |   
   |    4        400           1.00       -0.59               |   
   |    5        410           0.00       -0.28               |   
   |  keyps = 3     ifpcor = 0                                |   
   |  rinner =      1.50     for L=    1                      |   
   |  rinner =      1.50     for L=    2                      |   
   |  rinner =      1.50     for L=    3                      |   
   |  rinner =      1.50     for L=    4                      |   
   |  rinner =      1.50     for L=    5                      |   
   |    new generation scheme:                                |   
   |    nbeta =  6     kkbeta =  599     rcloc =    2.0000    |   
   |    ibeta     l     epsilon   rcut iptype                 |   
   |       1      0      -7.01   2.00      2                  |   
   |       2      0      -0.59   2.00      2                  |   
   |       3      1      -4.52   2.00      2                  |   
   |       4      1      -0.28   2.00      2                  |   
   |       5      2      -0.69   2.00      2                  |   
   |       6      2       0.60   2.00      2                  |   
   |  npf    = 8  ptryc =  10.000                             |   
   |  lloc   = 3  eloc   =   0.000                            |   
   |  ifqopt = 3  nqf    = 8  qtryc =  10.000                 |   
   |  all electron calculation used koelling-harmon equation  |   
   |         ************logarithmic mesh************         |   
   ============================================================   
 
 ****************************************************************
 *   ATOM       MASS   RAGGIO NLCC              PSEUDOPOTENTIAL *
 *     O     15.9994   1.2000   NO              VANDERBILT      *
 *    Fe     55.8470   1.2000   NO              VANDERBILT      *
 ****************************************************************
 

 PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
  NCPU     NGW     NHG  PLANES  GXRAYS  HXRAYS ORBITALS Z-PLANES
     0     597    4815      12      86     342       5      24
     1     602    4801      12      88     342       6      24
     2     604    4797      12      88     342       5      24
     3     598    4788      12      87     343       6      24
                G=0 COMPONENT ON PROCESSOR :     3
 PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA

 ***    LOADPA| THE NEW SIZE OF THE PROGRAM IS  310894 kBYTES ***
 ***     RGGEN| THE NEW SIZE OF THE PROGRAM IS  311083 kBYTES ***

 ************************** SUPERCELL ***************************
 THIS IS AN ISOLATED SYSTEM CALCULATION 
 POISSON EQUATION SOLVER  :                               HOCKNEY
 COULOMB SMOOTHING RADIUS :                                 0.857
 SYMMETRY:                                           SIMPLE CUBIC
 LATTICE CONSTANT(a.u.):                                 12.00000
 CELL DIMENSION:  12.0000  1.0000  1.0000  0.0000  0.0000  0.0000
 VOLUME(OMEGA IN BOHR^3):                              1728.00000
 LATTICE VECTOR A1(BOHR):           12.0000     0.0000     0.0000
 LATTICE VECTOR A2(BOHR):            0.0000    12.0000     0.0000
 LATTICE VECTOR A3(BOHR):            0.0000     0.0000    12.0000
 RECIP. LAT. VEC. B1(2Pi/BOHR):      0.0833     0.0000     0.0000
 RECIP. LAT. VEC. B2(2Pi/BOHR):      0.0000     0.0833     0.0000
 RECIP. LAT. VEC. B3(2Pi/BOHR):      0.0000     0.0000     0.0833
 REAL SPACE MESH:                    48           48           48
 WAVEFUNCTION CUTOFF(RYDBERG):                           30.00000
 DENSITY CUTOFF(RYDBERG):          (DUAL= 4.00)         120.00000
 NUMBER OF PLANE WAVES FOR WAVEFUNCTION CUTOFF:              2401
 NUMBER OF PLANE WAVES FOR DENSITY CUTOFF:                  19201
 ****************************************************************
 
 ***  RINFORCE| THE NEW SIZE OF THE PROGRAM IS  314236 kBYTES ***
 ***    FFTPRP| THE NEW SIZE OF THE PROGRAM IS  314236 kBYTES ***
 ***   CLUSTER| THE NEW SIZE OF THE PROGRAM IS  316194 kBYTES ***

 GENERATE ATOMIC BASIS SET
      O        SLATER ORBITALS
        2S        ALPHA=   2.2458      OCCUPATION= 2.00
        2P        ALPHA=   2.2266      OCCUPATION= 4.00
     Fe        SLATER ORBITALS
        3S        ALPHA=   4.9167      OCCUPATION= 2.00
        3P        ALPHA=   4.9167      OCCUPATION= 6.00
        3D        ALPHA=   4.7500      OCCUPATION= 6.00
        4S        ALPHA=   1.0135      OCCUPATION= 2.00
 

 INITIALIZATION TIME:                                7.71 SECONDS

 ***    GMOPTS| THE NEW SIZE OF THE PROGRAM IS  316194 kBYTES ***
 ***    ATOMWF| THE NEW SIZE OF THE PROGRAM IS  322011 kBYTES ***
 ***     PHFAC| THE NEW SIZE OF THE PROGRAM IS  322011 kBYTES ***
  ATRHO| CHARGE(R-SPACE):   22.000000      (G-SPACE):   22.000000

 ****************************************************************
 *                      ATOMIC COORDINATES                      *
 ****************************************************************
       1       O           6.000000       6.000000       8.642858
       2      Fe           6.000000       6.000000       5.242858
 ****************************************************************


 DEGREES OF FREEDOM FOR SYSTEM:                                 3
 

 ****************************************************************
 *                      ATOMIC COORDINATES                      *
 ****************************************************************
       1       O           6.000000       6.000000       8.642858
       2      Fe           6.000000       6.000000       5.242858
 ****************************************************************

 CPU TIME FOR INITIALIZATION                         0.41 SECONDS


 ================================================================
 =                  GEOMETRY OPTIMIZATION                       =
 ================================================================
 NFI      GEMAX       CNORM           ETOT        DETOT      TCPU
 EWALD SUM IN REAL SPACE OVER  1* 1* 1 CELLS
 LINE SEARCH : LAMBDA=.125           ENERGY =          -132.77006    
   1  1.438E-01   3.434E-02    -132.689350   -1.327E+02      1.79
 LINE SEARCH : LAMBDA=.188           ENERGY =          -136.47994    
   2  1.432E-01   3.422E-02    -132.770065   -8.071E-02      1.51
 LINE SEARCH : LAMBDA=.281           ENERGY =          -139.84881    
   3  1.057E-01   2.701E-02    -136.477102   -3.707E+00      1.50
 LINE SEARCH : LAMBDA=.422           ENERGY =          -141.02530    
   4  6.866E-02   1.426E-02    -139.886933   -3.410E+00      1.50
 LINE SEARCH : LAMBDA=.580           ENERGY =          -141.65764    
   5  6.940E-02   9.357E-03    -141.032829   -1.146E+00      1.51
 LINE SEARCH : LAMBDA=.206           ENERGY =          -141.86565    
   6  5.716E-02   7.713E-03    -141.659398   -6.266E-01      1.51
 LINE SEARCH : LAMBDA=.186           ENERGY =          -141.99379    
   7  4.715E-02   7.213E-03    -141.865929   -2.065E-01      1.52
 LINE SEARCH : LAMBDA=.368           ENERGY =          -142.11109    
   8  3.489E-02   6.710E-03    -141.995212   -1.293E-01      1.54
 LINE SEARCH : LAMBDA=.238           ENERGY =          -111.05319    
   9  2.481E+00   4.358E-01    -142.110466   -1.153E-01      1.52
 LINE SEARCH : LAMBDA=.548           ENERGY =          -118.81753    
  10  6.327E-01   8.356E-02    -114.462778    2.765E+01      1.51
 LINE SEARCH : LAMBDA=.818           ENERGY =          -122.73105    
  11  5.010E-01   6.841E-02    -118.382169   -3.919E+00      1.51
 LINE SEARCH : LAMBDA=1.23           ENERGY =          -126.14988    
  12  3.510E-01   5.154E-02    -122.288256   -3.906E+00      1.51
 LINE SEARCH : LAMBDA=1.84           ENERGY =          -129.11315    
  13  1.984E-01   3.572E-02    -125.754387   -3.466E+00      1.50
 LINE SEARCH : LAMBDA=2.79           ENERGY =          -132.05253    
  14  1.459E-01   2.509E-02    -128.771567   -3.017E+00      1.51
 LINE SEARCH : LAMBDA=4.20           ENERGY =          -135.15705    
  15  1.198E-01   2.118E-02    -131.731493   -2.960E+00      1.61
 LINE SEARCH : LAMBDA=6.26           ENERGY =          -137.59082    
  16  2.026E-01   1.645E-02    -134.828317   -3.097E+00      1.51
 LINE SEARCH : LAMBDA=9.12           ENERGY =          -137.47414    
  17  8.360E+04   1.331E+04    -137.318525   -2.490E+00      1.51
 LINE SEARCH : LAMBDA=13.7           ENERGY =          -137.45685    
  18  1.452E+05   1.579E+04    -137.456846   -1.383E-01      1.51
 LINE SEARCH : LAMBDA=20.5           ENERGY =          -137.45685    
  19  1.452E+05   1.578E+04    -137.456846   -5.688E-08      1.50
 LINE SEARCH : LAMBDA=30.8           ENERGY =          -137.45685    
  20  1.452E+05   1.578E+04    -137.456846   -5.654E-08      1.61
 LINE SEARCH : LAMBDA=46.2           ENERGY =          -137.45685    
  21  1.452E+05   1.578E+04    -137.456846   -5.828E-08      1.51
 LINE SEARCH : LAMBDA=69.3           ENERGY =          -137.45685    
  22  1.452E+05   1.578E+04    -137.456846   -5.705E-08      1.51
 LINE SEARCH : LAMBDA=104.           ENERGY =          -137.45685    
  23  1.452E+05   1.578E+04    -137.456846   -5.727E-08      1.50
 LINE SEARCH : LAMBDA=156.           ENERGY =          -137.45685    
  24  1.451E+05   1.578E+04    -137.456847   -5.752E-08      1.51
 LINE SEARCH : LAMBDA=234.           ENERGY =          -137.45685    
  25  1.451E+05   1.578E+04    -137.456847   -5.731E-08      1.50
 LINE SEARCH : LAMBDA=351.           ENERGY =          -137.45685    
  26  1.451E+05   1.578E+04    -137.456847   -5.609E-08      1.51
 LINE SEARCH : LAMBDA=526.           ENERGY =          -137.45685    
  27  1.451E+05   1.578E+04    -137.456847   -5.831E-08      1.51
 LINE SEARCH : LAMBDA=789.           ENERGY =          -137.45685    
  28  1.451E+05   1.578E+04    -137.456847   -5.634E-08      1.50
 LINE SEARCH : LAMBDA=.118E+04       ENERGY =          -137.45685    
  29  1.451E+05   1.577E+04    -137.456847   -5.737E-08      1.51
 LINE SEARCH : LAMBDA=.178E+04       ENERGY =          -137.45685    
  30  1.451E+05   1.577E+04    -137.456847   -5.814E-08      1.51
 LINE SEARCH : LAMBDA=.266E+04       ENERGY =          -137.45685    
  31  1.451E+05   1.577E+04    -137.456847   -5.711E-08      1.51
 LINE SEARCH : LAMBDA=.399E+04       ENERGY =          -137.45685    
  32  1.451E+05   1.577E+04    -137.456847   -5.820E-08      1.51
 LINE SEARCH : LAMBDA=.599E+04       ENERGY =          -137.45685    
  33  1.451E+05   1.577E+04    -137.456847   -5.689E-08      1.51
 LINE SEARCH : LAMBDA=.899E+04       ENERGY =          -137.45685    
  34  1.451E+05   1.577E+04    -137.456847   -5.735E-08      1.51
 LINE SEARCH : LAMBDA=.135E+05       ENERGY =          -137.45685    
  35  1.450E+05   1.577E+04    -137.456847   -5.765E-08      1.51
 LINE SEARCH : LAMBDA=.202E+05       ENERGY =          -137.45685    
  36  1.450E+05   1.577E+04    -137.456847   -5.775E-08      1.50
 LINE SEARCH : LAMBDA=.303E+05       ENERGY =          -137.45685    
  37  1.450E+05   1.577E+04    -137.456847   -5.603E-08      1.51
 LINE SEARCH : LAMBDA=.455E+05       ENERGY =          -137.45685    
  38  1.450E+05   1.577E+04    -137.456847   -5.863E-08      1.50
 LINE SEARCH : LAMBDA=.683E+05       ENERGY =          -137.45685    
  39  1.450E+05   1.576E+04    -137.456847   -5.675E-08      1.50
 LINE SEARCH : LAMBDA=.102E+06       ENERGY =          -137.45685    
  40  1.450E+05   1.576E+04    -137.456847   -5.742E-08      1.54
 LINE SEARCH : LAMBDA=.154E+06       ENERGY =          -137.45685    
  41  1.450E+05   1.576E+04    -137.456847   -5.708E-08      1.51
 LINE SEARCH : LAMBDA=.230E+06       ENERGY =          -137.45685    
  42  1.450E+05   1.576E+04    -137.456848   -5.704E-08      1.50
 LINE SEARCH : LAMBDA=.346E+06       ENERGY =          -137.45685    
  43  1.450E+05   1.576E+04    -137.456848   -5.688E-08      1.53
 LINE SEARCH : LAMBDA=.518E+06       ENERGY =          -137.45685    
  44  1.450E+05   1.576E+04    -137.456848   -5.792E-08      1.50
 LINE SEARCH : LAMBDA=.777E+06       ENERGY =          -137.45685    
  45  1.450E+05   1.576E+04    -137.456848   -5.705E-08      1.50
 LINE SEARCH : LAMBDA=.117E+07       ENERGY =          -137.45685    
  46  1.450E+05   1.576E+04    -137.456848   -5.728E-08      1.50
 LINE SEARCH : LAMBDA=.175E+07       ENERGY =          -137.45685    
  47  1.449E+05   1.576E+04    -137.456848   -5.707E-08      1.51
 LINE SEARCH : LAMBDA=.262E+07       ENERGY =          -137.45685    
  48  1.449E+05   1.575E+04    -137.456848   -5.681E-08      1.51
 LINE SEARCH : LAMBDA=.394E+07       ENERGY =          -137.45685    
  49  1.449E+05   1.575E+04    -137.456848   -5.711E-08      1.51
 LINE SEARCH : LAMBDA=.590E+07       ENERGY =          -137.45685    
  50  1.449E+05   1.575E+04    -137.456848   -5.801E-08      1.51
 LINE SEARCH : LAMBDA=.886E+07       ENERGY =          -137.45685    
  51  1.449E+05   1.575E+04    -137.456848   -5.738E-08      1.50
 LINE SEARCH : LAMBDA=.133E+08       ENERGY =          -137.45685    
  52  1.449E+05   1.575E+04    -137.456848   -5.710E-08      1.52
 LINE SEARCH : LAMBDA=.199E+08       ENERGY =          -137.45685    
  53  1.449E+05   1.575E+04    -137.456848   -5.775E-08      1.62
 LINE SEARCH : LAMBDA=.299E+08       ENERGY =          -137.45685    
  54  1.449E+05   1.575E+04    -137.456848   -5.706E-08      1.51
 LINE SEARCH : LAMBDA=.448E+08       ENERGY =          -137.45685    
  55  1.449E+05   1.575E+04    -137.456848   -5.764E-08      1.50
 LINE SEARCH : LAMBDA=.672E+08       ENERGY =          -137.45685    
  56  1.449E+05   1.575E+04    -137.456848   -5.758E-08      1.51
 LINE SEARCH : LAMBDA=.101E+09       ENERGY =          -137.45685    
  57  1.449E+05   1.575E+04    -137.456848   -5.613E-08      1.50
 LINE SEARCH : LAMBDA=.151E+09       ENERGY =          -137.45685    
  58  1.448E+05   1.574E+04    -137.456848   -5.832E-08      1.50
 LINE SEARCH : LAMBDA=.227E+09       ENERGY =          -137.45685    
  59  1.448E+05   1.574E+04    -137.456849   -5.743E-08      1.50
 LINE SEARCH : LAMBDA=.340E+09       ENERGY =          -137.45685    
  60  1.448E+05   1.574E+04    -137.456849   -5.833E-08      1.54
 LINE SEARCH : LAMBDA=.511E+09       ENERGY =          -137.45685    
  61  1.448E+05   1.574E+04    -137.456849   -5.618E-08      1.52
 LINE SEARCH : LAMBDA=.766E+09       ENERGY =          -137.45685    
  62  1.448E+05   1.574E+04    -137.456849   -5.748E-08      1.51
 LINE SEARCH : LAMBDA=.115E+10       ENERGY =          -137.45685    
  63  1.448E+05   1.574E+04    -137.456849   -5.695E-08      1.50
 LINE SEARCH : LAMBDA=.172E+10       ENERGY =          -137.45685    
  64  1.448E+05   1.574E+04    -137.456849   -5.734E-08      1.51
 LINE SEARCH : LAMBDA=.259E+10       ENERGY =          -137.45685    
  65  1.448E+05   1.574E+04    -137.456849   -5.739E-08      1.51
 LINE SEARCH : LAMBDA=.388E+10       ENERGY =          -137.45685    
  66  1.448E+05   1.574E+04    -137.456849   -5.713E-08      1.51
 LINE SEARCH : LAMBDA=.582E+10       ENERGY =          -137.45685    
  67  1.448E+05   1.574E+04    -137.456849   -5.714E-08      1.52
 LINE SEARCH : LAMBDA=.873E+10       ENERGY =          -137.45685    
  68  1.448E+05   1.573E+04    -137.456849   -5.731E-08      1.51
 LINE SEARCH : LAMBDA=.131E+11       ENERGY =          -137.45685    
  69  1.447E+05   1.573E+04    -137.456849   -5.756E-08      1.51
 LINE SEARCH : LAMBDA=.196E+11       ENERGY =          -137.45685    
  70  1.447E+05   1.573E+04    -137.456849   -5.665E-08      1.51
 LINE SEARCH : LAMBDA=.294E+11       ENERGY =          -137.45685    
  71  1.447E+05   1.573E+04    -137.456849   -5.850E-08      1.51
 LINE SEARCH : LAMBDA=.442E+11       ENERGY =          -137.45685    
  72  1.447E+05   1.573E+04    -137.456849   -5.627E-08      1.52
 LINE SEARCH : LAMBDA=.663E+11       ENERGY =          -137.45685    
  73  1.447E+05   1.573E+04    -137.456849   -5.711E-08      1.50
 LINE SEARCH : LAMBDA=.994E+11       ENERGY =          -137.45685    
  74  1.447E+05   1.573E+04    -137.456849   -5.754E-08      1.51
 LINE SEARCH : LAMBDA=.149E+12       ENERGY =          -137.45685    
  75  1.447E+05   1.573E+04    -137.456849   -5.689E-08      1.53
 LINE SEARCH : LAMBDA=.224E+12       ENERGY =          -137.45685    
  76  1.447E+05   1.573E+04    -137.456849   -5.716E-08      1.51
 LINE SEARCH : LAMBDA=.335E+12       ENERGY =          -137.45685    
  77  1.447E+05   1.573E+04    -137.456850   -5.766E-08      1.51
 LINE SEARCH : LAMBDA=.503E+12       ENERGY =          -137.45685    
  78  1.447E+05   1.572E+04    -137.456850   -5.725E-08      1.51
 LINE SEARCH : LAMBDA=.755E+12       ENERGY =          -137.45685    
  79  1.447E+05   1.572E+04    -137.456850   -5.689E-08      1.51
 LINE SEARCH : LAMBDA=.113E+13       ENERGY =          -137.45685    
  80  1.447E+05   1.572E+04    -137.456850   -5.812E-08      1.53
 LINE SEARCH : LAMBDA=.170E+13       ENERGY =          -137.45685    
  81  1.446E+05   1.572E+04    -137.456850   -5.662E-08      1.51
 LINE SEARCH : LAMBDA=.255E+13       ENERGY =          -137.45685    
  82  1.446E+05   1.572E+04    -137.456850   -5.858E-08      1.51
 LINE SEARCH : LAMBDA=.382E+13       ENERGY =          -137.45685    
  83  1.446E+05   1.572E+04    -137.456850   -5.673E-08      1.51
 LINE SEARCH : LAMBDA=.573E+13       ENERGY =          -137.45685    
  84  1.446E+05   1.572E+04    -137.456850   -5.659E-08      1.51
 LINE SEARCH : LAMBDA=.860E+13       ENERGY =          -137.45685    
  85  1.446E+05   1.572E+04    -137.456850   -5.821E-08      1.51
 LINE SEARCH : LAMBDA=.129E+14       ENERGY =          -137.45685    
  86  1.446E+05   1.572E+04    -137.456850   -5.685E-08      1.51
 LINE SEARCH : LAMBDA=.193E+14       ENERGY =          -137.45685    
  87  1.446E+05   1.572E+04    -137.456850   -5.693E-08      1.51
 LINE SEARCH : LAMBDA=.290E+14       ENERGY =          -137.45685    
  88  1.446E+05   1.571E+04    -137.456850   -5.801E-08      1.51
 LINE SEARCH : LAMBDA=.435E+14       ENERGY =          -137.45685    
  89  1.446E+05   1.571E+04    -137.456850   -5.687E-08      1.51
 LINE SEARCH : LAMBDA=.653E+14       ENERGY =          -137.45685    
  90  1.446E+05   1.571E+04    -137.456850   -5.574E-08      1.51
 LINE SEARCH : LAMBDA=.979E+14       ENERGY =          -137.45685    
  91  1.446E+05   1.571E+04    -137.456850   -5.849E-08      1.62
 LINE SEARCH : LAMBDA=.147E+15       ENERGY =          -137.45685    
  92  1.445E+05   1.571E+04    -137.456850   -5.712E-08      1.50
 LINE SEARCH : LAMBDA=.220E+15       ENERGY =          -137.45685    
  93  1.445E+05   1.571E+04    -137.456850   -5.762E-08      1.50
 LINE SEARCH : LAMBDA=.330E+15       ENERGY =          -137.45685    
  94  1.445E+05   1.571E+04    -137.456851   -5.706E-08      1.52
 LINE SEARCH : LAMBDA=.496E+15       ENERGY =          -137.45685    
  95  1.445E+05   1.571E+04    -137.456851   -5.755E-08      1.51
 LINE SEARCH : LAMBDA=.744E+15       ENERGY =          -137.45685    
  96  1.445E+05   1.571E+04    -137.456851   -5.776E-08      1.51
 LINE SEARCH : LAMBDA=.112E+16       ENERGY =          -137.45685    
  97  1.445E+05   1.570E+04    -137.456851   -5.702E-08      1.51
 LINE SEARCH : LAMBDA=.167E+16       ENERGY =          -137.45685    
  98  1.445E+05   1.570E+04    -137.456851   -5.710E-08      1.50
 LINE SEARCH : LAMBDA=.251E+16       ENERGY =          -137.45685    
  99  1.445E+05   1.570E+04    -137.456851   -5.655E-08      1.51
 LINE SEARCH : LAMBDA=.376E+16       ENERGY =          -137.45685    
 100  1.445E+05   1.570E+04    -137.456851   -5.748E-08      1.50
 LINE SEARCH : LAMBDA=.565E+16       ENERGY =          -137.45685    
 101  1.445E+05   1.570E+04    -137.456851   -5.660E-08      1.51
 LINE SEARCH : LAMBDA=.847E+16       ENERGY =          -137.45685    
 102  1.445E+05   1.570E+04    -137.456851   -5.732E-08      1.51
 LINE SEARCH : LAMBDA=.127E+17       ENERGY =          -137.45685    
 103  1.445E+05   1.570E+04    -137.456851   -5.703E-08      1.52
 LINE SEARCH : LAMBDA=.191E+17       ENERGY =          -137.45685    
 104  1.444E+05   1.570E+04    -137.456851   -5.823E-08      1.51
 LINE SEARCH : LAMBDA=.286E+17       ENERGY =          -137.45685    
 105  1.444E+05   1.570E+04    -137.456851   -5.627E-08      1.50
 LINE SEARCH : LAMBDA=.429E+17       ENERGY =          -137.45685    
 106  1.444E+05   1.570E+04    -137.456851   -5.766E-08      1.50
 LINE SEARCH : LAMBDA=.643E+17       ENERGY =          -137.45685    


From axel.kohlmeyer at theochem.ruhr-uni-bochum.de  Wed Oct  2 10:09:24 2002
From: axel.kohlmeyer at theochem.ruhr-uni-bochum.de (Axel Kohlmeyer)
Date: Wed, 02 Oct 2002 10:09:24 +0200
Subject: [CPMD-list] TCPU 
In-Reply-To: <003901c2699d$05885d40$a567dc80@mrs.jhu.edu> 
Message-ID: <200210020809.g9289Oi25396@yello.theochem.ruhr-uni-bochum.de>

On Tue, 01 Oct 2002 18:51:00 -0400  HW Sheng wrote:

> Hi, Axel and Daniel,
> 
> Many thanks! Now I have a better picture of the network computing. Still, I
> am concerned about the latency. I reckon, there might be a way to reduce the
> overhead (in my case, it's an outrageous 50%) spent on the inter-connetion.

hi howard.

that is because you are using _dual_ machines, 
so you only have half of each ethernet for each cpu and 
a single cpu is already saturating the network bandwith 
(latencies usually don't matter so much for large cpmd jobs).

try running the exact same job on 4 machines while using a
single cpu and on 2 machines with both cpus and compare the timings.

also the network timing results at the end of the job are 
not reliable on linux machines when using lam, since they don't 
use wall time but cpu+system times as base for the timings.

best regards,
	axel.

> But, anyways, I appriciate your help.
> 
> Howard
> 
> _______________________________________________
> CPMD-list mailing list
> CPMD-list at cpmd.org
> http://www.cpmd.org/mailman/listinfo/cpmd-list
> 

--

=======================================================================
Axel Kohlmeyer      e-mail:  axel.kohlmeyer at theochem.ruhr-uni-bochum.de
Lehrstuhl fuer Theoretische Chemie          Phone: ++49 (0)234/32-26673
Ruhr-Universitaet Bochum - NC 03/53         Fax:   ++49 (0)234/32-14045
D-44780 Bochum                   http://www.theochem.ruhr-uni-bochum.de
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.


From axel.kohlmeyer at theochem.ruhr-uni-bochum.de  Wed Oct  2 10:19:20 2002
From: axel.kohlmeyer at theochem.ruhr-uni-bochum.de (Axel Kohlmeyer)
Date: Wed, 02 Oct 2002 10:19:20 +0200
Subject: [CPMD-list] help on compiling 
In-Reply-To: Your message of "Tue, 01 Oct 2002 19:10:59 EDT."
             <004601c2699f$cdea5c00$a567dc80@mrs.jhu.edu> 
Message-ID: <200210020819.g928JKM25914@yello.theochem.ruhr-uni-bochum.de>

>>> "HW" == HW Sheng <hwsheng at jhu.edu> writes:


HW> Hi, there. Sorry to bother you again.

HW> When comiling cpmd 3.5.3 on my Linux/Alpha cluster, where compaq fortran =
HW> 1.2  is used, I encountered the following problem:

>> make
HW> ....
HW> fort -fast -arch host -c ./rwswap.f -o ./rwswap.o
HW> ..
HW> f90: Info: ./swap.inc line28: Symbol in Block Data program unit is not =
HW> in a COMMON block. [IUNITSW]
HW>     INTEGER    ISWFIRST,NSWBLOCK,IUNITSW,ISIDISW,ISWRES
HW> f90: Info: ./swap.inc line28: Symbol in Block Data program unit is not =
HW> in a COMMON block. [ISIDISW]
HW>     INTEGER    ISWFIRST,NSWBLOCK,IUNITSW,ISIDISW,ISWRES
HW> f90: Info: ./swap.inc line28: Symbol in Block Data program unit is not =
HW> in a COMMON block. [ISWRES]
HW>     INTEGER    ISWFIRST,NSWBLOCK,IUNITSW,ISIDISW,ISWRES
HW> f90:Info: ./swap.inc, line 51: Symbol in Block Data program unit is not =
HW> in a COMMON block. [ISWMEM]
HW> ...

HW> Despite the above errors(are they serious errors?), the excutable runs =
HW> okay in first several tens of timesteps. However, the system crashes =
HW> after that, as the memory runs out. I figure, there might be something =
HW> wrong with the subroutine rwswap.F. Can anyone help me work out a quick =
HW> solution to this problem? I have spent some time on it, but, no luck. =
HW> Your help will be greatly appreciated.=20

HW> Howard Sheng

hi howard.

did you check, that you run a job, that will fit into your machines?

also, please check the data segment size and the stack size limits
with 'ulimit -a'.

it should read something like this (works fine on our dual alpha
machines with 4 GiBytes of memory each):

core file size (blocks)     500000
data seg size (kbytes)      unlimited
file size (blocks)          unlimited
max locked memory (kbytes)  unlimited
max memory size (kbytes)    unlimited
open files                  1024
pipe size (512 bytes)       8
stack size (kbytes)         327680
cpu time (seconds)          unlimited
max user processes          8191
virtual memory (kbytes)     unlimited

best regards,
     axel kohlmeyer.

--

=======================================================================
Axel Kohlmeyer       e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de
Lehrstuhl fuer Theoretische Chemie          Phone: ++49 (0)234/32-26673
Ruhr-Universitaet Bochum - NC 03/53         Fax:   ++49 (0)234/32-14045
D-44780 Bochum                   http://www.theochem.ruhr-uni-bochum.de
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.


From klein at institut.physiochem.uni-bonn.de  Wed Oct  2 11:19:53 2002
From: klein at institut.physiochem.uni-bonn.de (Roger A. Klein, MA, PhD, MB, BChir, CChem, FRSC, MIFireE)
Date: Wed, 02 Oct 2002 11:19:53 +0200
Subject: [CPMD-list] Binary of CPMD for SGI IRIX 6.5
Message-ID: <3D9ABA39.301A29D5@institut.physiochem.uni-bonn.de>

Dear Colleagues

Does anyone have available a pre-compiled binary of CPMD to run under
64-bit SGI IRIX 6.5?

Many thanks for your help.

Dr. Roger A. Klein


From ketajone at yahoo.com  Wed Oct  2 13:43:10 2002
From: ketajone at yahoo.com (Keta Jones)
Date: Wed, 2 Oct 2002 04:43:10 -0700 (PDT)
Subject: [CPMD-list] RECPNEW| &ATOM SECTION NOT FOUND
In-Reply-To: <Pine.LNX.4.44.0209301545540.26734-100000@amore5.icmat.mlib.cnr.it>
Message-ID: <20021002114310.99458.qmail@web13108.mail.yahoo.com>

I had tried to run CPMD for water. I and using
vanderbilt
PP.my problem is my programme stops at SUBROUTINE
RECPNEW.I will appreciate if some one gives some
inputs.I am attaching my input file.
=======
&CPMD
   OPTIMIZE GEOMETRY
   CONVERGENCE
    1.D-6 5.D-4
   MOVIE
&END
&DFT
  FUNCTIONAL HCTH
&END

&SYSTEM
  SYMMETRY
  0
  CELL
  27.9025   0.865908160639909   1.0    0.0  0.0  0.0
  CUTOFF
  70.
  sURFACE
&END

&ATOMS
*O-ca--bm
   LMAX=P
   1
   11.811 10.000 10.000   O
*H-ca--bm
   LMAX=S
   2
   10.000 10.000 10.000  H
   12.265 10.111  8.250  H
&END 
=========

My out put file is

PATH TO THE RESTART FILES:                            
       ./
 GRAM-SCHMIDT ORTHOGONALIZATION
 MAXIMUM NUMBER OF STEPS:                            
10000
 PRINT INTERMEDIATE RESULTS EVERY                    
10001 STEPS
 STORE INTERMEDIATE RESULTS EVERY                    
10001 STEPS
 STORE INTERMEDIATE RESULTS EVERY     10001
SELF-CONSISTENT STEPS
 NUMBER OF DISTINCT RESTART FILES:                    
         1
 TEMPERATURE IS CALCULATED ASSUMING EXTENDED BULK
BEHAVIOR
 FICTITIOUS ELECTRON MASS:                            
  400.0000
 TIME STEP:                                           
    5.0000
 CONVERGENCE CRITERIA FOR WAVEFUNCTION OPTIMIZATION:  
1.0000E-06
 WAVEFUNCTION OPTIMIZATION BY PRECONDITIONED DIIS
 THRESHOLD FOR THE WF-HESSIAN IS                      
    0.5000
 MAXIMUM NUMBER OF VECTORS RETAINED FOR DIIS:         
        10
 FULL ELECTRONIC GRADIENT IS USED
 CONVERGENCE CRITERIA FOR GEOMETRY OPTIMIZATION:    
5.000000E-04
 GEOMETRY OPTIMIZATION BY GDIIS/BFGS
   SIZE OF GDIIS MATRIX:                              
         5
 EMPIRICAL INITIAL HESSIAN (DISCO PARAMETRISATION)
 SPLINE INTERPOLATION IN G-SPACE FOR PSEUDOPOTENTIAL
FUNCTIONS
    NUMBER OF SPLINE POINTS:                          
       501

 EXCHANGE CORRELATION FUNCTIONALS
    LDA EXCHANGE:                                     
      NONE
    LDA CORRELATION:                                  
      NONE
    GRADIENT CORRECTED FUNCTIONAL
    DENSITY THRESHOLD:                               
1.00000E-08
    HCTH XC FUNCTIONAL  [HCTH: N.C. HANDY ET AL. JCP
109, 6264 (1998)]

***     DETSP| THE NEW SIZE OF THE PROGRAM IS  7636
KBytes ***
  RECPNEW| &ATOM SECTION NOT FOUND


 PROGRAM STOPS IN SUBROUTINE RECPNEW|


=======


=====
Keta
*********************************************************************************************************************
Keta Jones                                                     
Graduate Student                                            
Xavier Institute                                                
Singapore                                                        
**********************************************************************************************************************

__________________________________________________
Do you Yahoo!?
New DSL Internet Access from SBC & Yahoo!
http://sbc.yahoo.com


From ketajone at yahoo.com  Wed Oct  2 13:43:35 2002
From: ketajone at yahoo.com (Keta Jones)
Date: Wed, 2 Oct 2002 04:43:35 -0700 (PDT)
Subject: [CPMD-list] RECPNEW| &ATOM SECTION NOT FOUND
In-Reply-To: <Pine.LNX.4.44.0209301545540.26734-100000@amore5.icmat.mlib.cnr.it>
Message-ID: <20021002114336.81941.qmail@web13103.mail.yahoo.com>

I had tried to run CPMD for water. I and using
vanderbilt
PP.my problem is my programme stops at SUBROUTINE
RECPNEW.I will appreciate if some one gives some
inputs.I am attaching my input file.
=======
&CPMD
   OPTIMIZE GEOMETRY
   CONVERGENCE
    1.D-6 5.D-4
   MOVIE
&END
&DFT
  FUNCTIONAL HCTH
&END

&SYSTEM
  SYMMETRY
  0
  CELL
  27.9025   0.865908160639909   1.0    0.0  0.0  0.0
  CUTOFF
  70.
  sURFACE
&END

&ATOMS
*O-ca--bm
   LMAX=P
   1
   11.811 10.000 10.000   O
*H-ca--bm
   LMAX=S
   2
   10.000 10.000 10.000  H
   12.265 10.111  8.250  H
&END 
=========

My out put file is

PATH TO THE RESTART FILES:                            
       ./
 GRAM-SCHMIDT ORTHOGONALIZATION
 MAXIMUM NUMBER OF STEPS:                            
10000
 PRINT INTERMEDIATE RESULTS EVERY                    
10001 STEPS
 STORE INTERMEDIATE RESULTS EVERY                    
10001 STEPS
 STORE INTERMEDIATE RESULTS EVERY     10001
SELF-CONSISTENT STEPS
 NUMBER OF DISTINCT RESTART FILES:                    
         1
 TEMPERATURE IS CALCULATED ASSUMING EXTENDED BULK
BEHAVIOR
 FICTITIOUS ELECTRON MASS:                            
  400.0000
 TIME STEP:                                           
    5.0000
 CONVERGENCE CRITERIA FOR WAVEFUNCTION OPTIMIZATION:  
1.0000E-06
 WAVEFUNCTION OPTIMIZATION BY PRECONDITIONED DIIS
 THRESHOLD FOR THE WF-HESSIAN IS                      
    0.5000
 MAXIMUM NUMBER OF VECTORS RETAINED FOR DIIS:         
        10
 FULL ELECTRONIC GRADIENT IS USED
 CONVERGENCE CRITERIA FOR GEOMETRY OPTIMIZATION:    
5.000000E-04
 GEOMETRY OPTIMIZATION BY GDIIS/BFGS
   SIZE OF GDIIS MATRIX:                              
         5
 EMPIRICAL INITIAL HESSIAN (DISCO PARAMETRISATION)
 SPLINE INTERPOLATION IN G-SPACE FOR PSEUDOPOTENTIAL
FUNCTIONS
    NUMBER OF SPLINE POINTS:                          
       501

 EXCHANGE CORRELATION FUNCTIONALS
    LDA EXCHANGE:                                     
      NONE
    LDA CORRELATION:                                  
      NONE
    GRADIENT CORRECTED FUNCTIONAL
    DENSITY THRESHOLD:                               
1.00000E-08
    HCTH XC FUNCTIONAL  [HCTH: N.C. HANDY ET AL. JCP
109, 6264 (1998)]

***     DETSP| THE NEW SIZE OF THE PROGRAM IS  7636
KBytes ***
  RECPNEW| &ATOM SECTION NOT FOUND


 PROGRAM STOPS IN SUBROUTINE RECPNEW|


=======


=====
Keta
*********************************************************************************************************************
Keta Jones                                                     
Graduate Student                                            
Xavier Institute                                                
Singapore                                                        
**********************************************************************************************************************

__________________________________________________
Do you Yahoo!?
New DSL Internet Access from SBC & Yahoo!
http://sbc.yahoo.com


From hutter at pci.unizh.ch  Wed Oct  2 14:19:51 2002
From: hutter at pci.unizh.ch (Juerg Hutter)
Date: Wed, 2 Oct 2002 14:19:51 +0200 (MEST)
Subject: [CPMD-list] RECPNEW| &ATOM SECTION NOT FOUND
In-Reply-To: <20021002114336.81941.qmail@web13103.mail.yahoo.com>
Message-ID: <Pine.A41.4.44.0210021417540.98866-100000@zisp0104.unizh.ch>

Hi Keta

your problem is that in the PP specification you need the
additional keywords "NEWF BINARY"
>
> &ATOMS
> *O-ca--bm
>    LMAX=P
>    1
>    11.811 10.000 10.000   O

Correct is

*O-ca--bm NEWF BINARY
  LMAX=P
  1
....

Juerg




From ketajone at yahoo.com  Wed Oct  2 14:40:37 2002
From: ketajone at yahoo.com (Keta Jones)
Date: Wed, 2 Oct 2002 05:40:37 -0700 (PDT)
Subject: [CPMD-list] RECPNEW| &ATOM SECTION NOT FOUND
In-Reply-To: <Pine.A41.4.44.0210021417540.98866-100000@zisp0104.unizh.ch>
Message-ID: <20021002124037.63167.qmail@web13114.mail.yahoo.com>

Dear Prof Hutter,
Thanks a lot for your quick reply.Though Vanderbilt
produces Binary ouput I have converted it to human
visible formatted file.I can read that file.Thats why
I have not used "NEWF BINARY".Still respecting your
advice I tryied it.But after trying I got the
following message.

PGFIO-F-217/unformatted read/unit=22/attempt to read
past end of file.
File name =/home/keta/cpmd/PP/O-ca--bm    unformatted,
sequential access   record = 2
In source file readvan.f, at line number 384
[1]+  Exit 1                  ./h2o-vdw

Would you please try to rectify this problem ?

Keta

--- Juerg Hutter <hutter at pci.unizh.ch> wrote:
> Hi Keta
> 
> your problem is that in the PP specification you
> need the
> additional keywords "NEWF BINARY"
> >
> > &ATOMS
> > *O-ca--bm
> >    LMAX=P
> >    1
> >    11.811 10.000 10.000   O
> 
> Correct is
> 
> *O-ca--bm NEWF BINARY
>   LMAX=P
>   1
> ....
> 
> Juerg
> 
> 


=====
Keta
*********************************************************************************************************************

__________________________________________________
Do you Yahoo!?
New DSL Internet Access from SBC & Yahoo!
http://sbc.yahoo.com


From hutter at pci.unizh.ch  Wed Oct  2 14:46:26 2002
From: hutter at pci.unizh.ch (Juerg Hutter)
Date: Wed, 2 Oct 2002 14:46:26 +0200 (MEST)
Subject: [CPMD-list] RECPNEW| &ATOM SECTION NOT FOUND
In-Reply-To: <20021002124037.63167.qmail@web13114.mail.yahoo.com>
Message-ID: <Pine.A41.4.44.0210021445010.98866-100000@zisp0104.unizh.ch>

Hi

have you installed Version 3.5.3 from www.cpmd.org?

On Wed, 2 Oct 2002, Keta Jones wrote:

>
> Dear Prof Hutter,
> Thanks a lot for your quick reply.Though Vanderbilt
> produces Binary ouput I have converted it to human
> visible formatted file.I can read that file.Thats why
> I have not used "NEWF BINARY".Still respecting your
> advice I tryied it.But after trying I got the
> following message.
>
> PGFIO-F-217/unformatted read/unit=22/attempt to read
> past end of file.
> File name =/home/keta/cpmd/PP/O-ca--bm    unformatted,
> sequential access   record = 2
> In source file readvan.f, at line number 384
> [1]+  Exit 1                  ./h2o-vdw
>
> Would you please try to rectify this problem ?
>
> Keta
>
> --- Juerg Hutter <hutter at pci.unizh.ch> wrote:
> > Hi Keta
> >
> > your problem is that in the PP specification you
> > need the
> > additional keywords "NEWF BINARY"
> > >
> > > &ATOMS
> > > *O-ca--bm
> > >    LMAX=P
> > >    1
> > >    11.811 10.000 10.000   O
> >
> > Correct is
> >
> > *O-ca--bm NEWF BINARY
> >   LMAX=P
> >   1
> > ....
> >
> > Juerg
> >
> >
>
>
> =====
> Keta
> *********************************************************************************************************************
>
> __________________________________________________
> Do you Yahoo!?
> New DSL Internet Access from SBC & Yahoo!
> http://sbc.yahoo.com
>



From ketajone at yahoo.com  Wed Oct  2 14:55:06 2002
From: ketajone at yahoo.com (Keta Jones)
Date: Wed, 2 Oct 2002 05:55:06 -0700 (PDT)
Subject: [CPMD-list] RECPNEW| &ATOM SECTION NOT FOUND
In-Reply-To: <Pine.A41.4.44.0210021445010.98866-100000@zisp0104.unizh.ch>
Message-ID: <20021002125506.15951.qmail@web13104.mail.yahoo.com>

Dear Prof Hutter,
If the file format and version is my difficulty, then
I also used thr formatted version of PP.still it is
not working.Formatted file I can read.

regards,

--- Juerg Hutter <hutter at pci.unizh.ch> wrote:
> Hi
> 
> have you installed Version 3.5.3 from www.cpmd.org?
> 
> On Wed, 2 Oct 2002, Keta Jones wrote:
> 
> >
> > Dear Prof Hutter,
> > Thanks a lot for your quick reply.Though
> Vanderbilt
> > produces Binary ouput I have converted it to human
> > visible formatted file.I can read that file.Thats
> why
> > I have not used "NEWF BINARY".Still respecting
> your
> > advice I tryied it.But after trying I got the
> > following message.
> >
> > PGFIO-F-217/unformatted read/unit=22/attempt to
> read
> > past end of file.
> > File name =/home/keta/cpmd/PP/O-ca--bm   
> unformatted,
> > sequential access   record = 2
> > In source file readvan.f, at line number 384
> > [1]+  Exit 1                  ./h2o-vdw
> >
> > Would you please try to rectify this problem ?
> >
> > Keta
> >
> > --- Juerg Hutter <hutter at pci.unizh.ch> wrote:
> > > Hi Keta
> > >
> > > your problem is that in the PP specification you
> > > need the
> > > additional keywords "NEWF BINARY"
> > > >
> > > > &ATOMS
> > > > *O-ca--bm
> > > >    LMAX=P
> > > >    1
> > > >    11.811 10.000 10.000   O
> > >
> > > Correct is
> > >
> > > *O-ca--bm NEWF BINARY
> > >   LMAX=P
> > >   1
> > > ....
> > >
> > > Juerg
> > >
> > >
> >
> >
> > =====
> > Keta
> >
>
*********************************************************************************************************************
> >
> > __________________________________________________
> > Do you Yahoo!?
> > New DSL Internet Access from SBC & Yahoo!
> > http://sbc.yahoo.com
> >
> 


=====
Keta
**************************************************************************************

__________________________________________________
Do you Yahoo!?
New DSL Internet Access from SBC & Yahoo!
http://sbc.yahoo.com


From hutter at pci.unizh.ch  Wed Oct  2 15:06:59 2002
From: hutter at pci.unizh.ch (Juerg Hutter)
Date: Wed, 2 Oct 2002 15:06:59 +0200 (MEST)
Subject: [CPMD-list] RECPNEW| &ATOM SECTION NOT FOUND
In-Reply-To: <20021002125506.15951.qmail@web13104.mail.yahoo.com>
Message-ID: <Pine.A41.4.44.0210021503130.98866-100000@zisp0104.unizh.ch>

Hi

please check that you have done all of the following:

downloaded and installed the latest version 3.5.3 of CPMD
downloaded and installed the version 7.3.4 of the USPP code

compiled both codes on the same computer using the same
compiler options

generated the uspp's and put the binary files in the
pseudopotential directory of CPMD

run CPMD using the keywords

*filename BINARY NEWF


thanks

Juerg

----------------------------------------------------------
Juerg Hutter                   Phone : ++41 1 635 4491
Physical Chemistry Institute   FAX   : ++41 1 635 6838
University of Zurich           E-mail: hutter at pci.unizh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland
----------------------------------------------------------





From ketajone at yahoo.com  Wed Oct  2 15:28:19 2002
From: ketajone at yahoo.com (Keta Jones)
Date: Wed, 2 Oct 2002 06:28:19 -0700 (PDT)
Subject: [CPMD-list] Re: Mailman results for CPMD-list
In-Reply-To: <200209241923.VAA15432@cpmd.org>
Message-ID: <20021002132819.45498.qmail@web13115.mail.yahoo.com>

Can anybody suggest how do get the Goedecker
pseudo-potentials program and  files.

Thanks in advance,



=====
Keta
**************************************************************************************

__________________________________________________
Do you Yahoo!?
New DSL Internet Access from SBC & Yahoo!
http://sbc.yahoo.com


From ketajone at yahoo.com  Wed Oct  2 15:28:44 2002
From: ketajone at yahoo.com (Keta Jones)
Date: Wed, 2 Oct 2002 06:28:44 -0700 (PDT)
Subject: [CPMD-list] Goedecker pseudo-potentials
In-Reply-To: <200209241923.VAA15432@cpmd.org>
Message-ID: <20021002132844.45631.qmail@web13115.mail.yahoo.com>

Can anybody suggest how do get the Goedecker
pseudo-potentials program and  files.

Thanks in advance,



=====
Keta
**************************************************************************************

__________________________________________________
Do you Yahoo!?
New DSL Internet Access from SBC & Yahoo!
http://sbc.yahoo.com


From eyvaz_isaev at yahoo.com  Wed Oct  2 15:43:22 2002
From: eyvaz_isaev at yahoo.com (Eyvaz Isaev)
Date: Wed, 2 Oct 2002 06:43:22 -0700 (PDT)
Subject: [CPMD-list] Goedecker pseudo-potentials
In-Reply-To: <20021002132844.45631.qmail@web13115.mail.yahoo.com>
Message-ID: <20021002134322.44947.qmail@web80303.mail.yahoo.com>

Dear Keta,

It is available from CPMD site. Please see /contrib
directory.
Are you sure that a PsP generated using Goedecker code
is better than Vanderbilt's one?

Regards,
Eyvaz Isaev, PhD
Theoretical Physics Department
Moscow Steel and Alloys Institute
 
--- Keta Jones <ketajone at yahoo.com> wrote:
> Can anybody suggest how do get the Goedecker
> pseudo-potentials program and  files.
> 
> Thanks in advance,
> 
> 
> 
> =====
> Keta
>
**************************************************************************************
> 
> __________________________________________________
> Do you Yahoo!?
> New DSL Internet Access from SBC & Yahoo!
> http://sbc.yahoo.com
> _______________________________________________
> CPMD-list mailing list
> CPMD-list at cpmd.org
> http://www.cpmd.org/mailman/listinfo/cpmd-list


__________________________________________________
Do you Yahoo!?
New DSL Internet Access from SBC & Yahoo!
http://sbc.yahoo.com


From ketajone at yahoo.com  Wed Oct  2 15:46:21 2002
From: ketajone at yahoo.com (Keta Jones)
Date: Wed, 2 Oct 2002 06:46:21 -0700 (PDT)
Subject: [CPMD-list] Goedecker pseudo-potentials program and  files
In-Reply-To: <OF9E41F230.A8E86CB7-ONC1256C46.004A67CA-C1256C46.004A8DBA@ch.ibm.com>
Message-ID: <20021002134621.85137.qmail@web13114.mail.yahoo.com>

Hi,

I have checked all the links in the cpmd.org.But I
failed to find that link for Goedecker pseudo
potentials program and  files.Sorry for my slip sight.
Would you please tell me the exact web address for it.

Thanks,

--- Alessandro Curioni <cur at zurich.ibm.com> wrote:
> 
> 
> 
> 
> Hello.
> You find them in the cpmd web site under contrib.
> 
> Regards.
> 
> Alessandro CURIONI, PhD
> Research Staff Member
> Computational Biochemistry and Material Science
> group
> IBM Research Division - Zurich Research Laboratory
> Saumerstrasse 4
> 8003 Rueschlikon - Switzerland
> e-mail: cur at zurich.ibm.com
> www:    www.zurich.ibm.com
> Tel: +41-1-7248633
> Fax: +41-1-7248958
> 
> 
> 
>                                                     
>                                                     
>                           
>                       Keta Jones                    
>                                                     
>                           
>                       <ketajone at yahoo.c        To:  
>     cpmd-list at cpmd.org                              
>                           
>                       om>                      cc:  
>                                                     
>                           
>                       Sent by:                
> Subject:  [CPMD-list] Re: Mailman results for
> CPMD-list                              
>                       cpmd-list-admin at c             
>                                                     
>                           
>                       pmd.org                       
>                                                     
>                           
>                                                     
>                                                     
>                           
>                                                     
>                                                     
>                           
>                       10/02/2002 03:28              
>                                                     
>                           
>                       PM                            
>                                                     
>                           
>                                                     
>                                                     
>                           
> 
> 
> 
> 
> Can anybody suggest how do get the Goedecker
> pseudo-potentials program and  files.
> 
> Thanks in advance,
> 
> 
> 
> =====
> Keta
>
**************************************************************************************
> 
> 
> __________________________________________________
> Do you Yahoo!?
> New DSL Internet Access from SBC & Yahoo!
> http://sbc.yahoo.com
> _______________________________________________
> CPMD-list mailing list
> CPMD-list at cpmd.org
> http://www.cpmd.org/mailman/listinfo/cpmd-list
> 
> 


=====
Keta
**************************************************************************************

__________________________________________________
Do you Yahoo!?
New DSL Internet Access from SBC & Yahoo!
http://sbc.yahoo.com


From ketajone at yahoo.com  Wed Oct  2 15:51:49 2002
From: ketajone at yahoo.com (Keta Jones)
Date: Wed, 2 Oct 2002 06:51:49 -0700 (PDT)
Subject: [CPMD-list] Goedecker pseudo-potentials
In-Reply-To: <20021002134322.44947.qmail@web80303.mail.yahoo.com>
Message-ID: <20021002135149.54381.qmail@web13115.mail.yahoo.com>

Dear Eyvaz,
It may not be.But I am a pure newbie to this field.
I just want to know how handle these things.Once I had
  used the VDW, but failed to run my programme.So I
started using GPP.Once I got familiar with CPMD I will
go for the option of best choice.Thanks for your
advice.I will do welcome such things in future.

regards
keta
--- Eyvaz Isaev <eyvaz_isaev at yahoo.com> wrote:
> Dear Keta,
> 
> It is available from CPMD site. Please see /contrib
> directory.
> Are you sure that a PsP generated using Goedecker
> code
> is better than Vanderbilt's one?
> 
> Regards,
> Eyvaz Isaev, PhD
> Theoretical Physics Department
> Moscow Steel and Alloys Institute
>  
> --- Keta Jones <ketajone at yahoo.com> wrote:
> > Can anybody suggest how do get the Goedecker
> > pseudo-potentials program and  files.
> > 
> > Thanks in advance,
> > 
> > 
> > 
> > =====
> > Keta
> >
>
**************************************************************************************
> > 
> > __________________________________________________
> > Do you Yahoo!?
> > New DSL Internet Access from SBC & Yahoo!
> > http://sbc.yahoo.com
> > _______________________________________________
> > CPMD-list mailing list
> > CPMD-list at cpmd.org
> > http://www.cpmd.org/mailman/listinfo/cpmd-list
> 
> 
> __________________________________________________
> Do you Yahoo!?
> New DSL Internet Access from SBC & Yahoo!
> http://sbc.yahoo.com
> _______________________________________________
> CPMD-list mailing list
> CPMD-list at cpmd.org
> http://www.cpmd.org/mailman/listinfo/cpmd-list


=====
Keta
**************************************************************************************

__________________________________________________
Do you Yahoo!?
New DSL Internet Access from SBC & Yahoo!
http://sbc.yahoo.com


From hwsheng at jhu.edu  Wed Oct  2 16:49:22 2002
From: hwsheng at jhu.edu (HW Sheng)
Date: Wed, 02 Oct 2002 10:49:22 -0400
Subject: [CPMD-list] help on compiling
References: <200210020819.g928JKM25914@yello.theochem.ruhr-uni-bochum.de>
Message-ID: <001901c26a22$e55ced20$a567dc80@mrs.jhu.edu>

Hi, Axel.

As instructed, I checked the data segment and stack size limit using
"ulimit -a". It reads like this:

core file size (blocks)        0
data seg size (kbytes)        unlimited
file size (blocks)        unlimited
max locked memory (kbytes)        unlimited
max memory size (kbytes)        unlimited
open files                  1024
pipe size (512 bytes)       8
stack size (kbytes)         8192
cpu time (seconds)          unlimited
max user processes          2046
virtual memory (kbytes)     unlimited

The stack size is much smaller than yours. But I am not sure whether or not
this will have a catastrophic effect on running cpmd jobs. Your thoughts?

By the way, are you also using compaq fortran 1.2 to compile cpmd? did you
see the similar problem (see below) while compiling?

f90: Info: ./swap.inc, line 28: Symbol in BLOCK DATA program unit is not in
a COMMON block. [IUNITSW]
    INTEGER       ISWFIRST, NSWBLOCK,IUNITSW,ISIDISW,ISWRES
....

(basically, it's indicating that the definition of line 28 and line 51 in
swap.inc is not in a common block. Here, I use "fort" instead of mpif77. In
fact, if mpif77 is invoked, this problem persists).

Thank you.

Howard

PS: your ideas about TCPU I posted yesterday are very plausible. I'll test
the timing results following your suggestions.





From axel.kohlmeyer at theochem.ruhr-uni-bochum.de  Wed Oct  2 18:43:25 2002
From: axel.kohlmeyer at theochem.ruhr-uni-bochum.de (Axel Kohlmeyer)
Date: Wed, 02 Oct 2002 18:43:25 +0200
Subject: [CPMD-list] help on compiling 
In-Reply-To: Your message of "Wed, 02 Oct 2002 10:49:22 EDT."
             <001901c26a22$e55ced20$a567dc80@mrs.jhu.edu> 
Message-ID: <200210021643.g92GhPE20168@yello.theochem.ruhr-uni-bochum.de>

>>> "HW" == HW Sheng <hwsheng at jhu.edu> writes:


HW> Hi, Axel.

hi howard,

HW> As instructed, I checked the data segment and stack size limit using
HW> "ulimit -a". It reads like this:

HW> core file size (blocks)        0
HW> data seg size (kbytes)        unlimited
HW> file size (blocks)        unlimited
HW> max locked memory (kbytes)        unlimited
HW> max memory size (kbytes)        unlimited
HW> open files                  1024
HW> pipe size (512 bytes)       8
HW> stack size (kbytes)         8192
HW> cpu time (seconds)          unlimited
HW> max user processes          2046
HW> virtual memory (kbytes)     unlimited

HW> The stack size is much smaller than yours. But I am not sure whether or not
HW> this will have a catastrophic effect on running cpmd jobs. Your thoughts?

it may cause crashing jobs in some cases, because the compaq fortran
compilers use the stack extensively. but since cpmd uses dynamical
memory management, i suspect it will happen more often to older fortran
code with static arrays. anyway, i recommend increasing the
stacksize just in case. if you stack is too small, your jobs will
usually crash with a segmentation fault (SIGSEGV) or a bus error (SIGBUS).

BTW, if you want to have it changed permanently for all users
you should, on linux machines, modify the file /etc/security/limits.conf
accordingly.

HW> By the way, are you also using compaq fortran 1.2 to compile cpmd? did you
HW> see the similar problem (see below) while compiling?

we have 1.1.1. last time i looked, 1.2 was still beta, but i have not
looked in a while.

HW> f90: Info: ./swap.inc, line 28: Symbol in BLOCK DATA program unit is not in
HW> a COMMON block. [IUNITSW]
HW>     INTEGER       ISWFIRST, NSWBLOCK,IUNITSW,ISIDISW,ISWRES
HW> ....

HW> (basically, it's indicating that the definition of line 28 and line 51 in
HW> swap.inc is not in a common block. Here, I use "fort" instead of mpif77. In
HW> fact, if mpif77 is invoked, this problem persists).

AFAICT, this is just an informational message. compiling cpmd can cause
many of those on certain platforms, some give hints about problems in
the sourcecode, but some are warnings about perfectly correct code that may
experience a performance degradation or is considered bad programming
style by the compiler authors.

HW> Thank you.

HW> Howard

you're welcome.  cheers,
       axel.

HW> PS: your ideas about TCPU I posted yesterday are very plausible. I'll test
HW> the timing results following your suggestions.



HW> _______________________________________________
HW> CPMD-list mailing list
HW> CPMD-list at cpmd.org
HW> http://www.cpmd.org/mailman/listinfo/cpmd-list



--

=======================================================================
Axel Kohlmeyer       e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de
Lehrstuhl fuer Theoretische Chemie          Phone: ++49 (0)234/32-26673
Ruhr-Universitaet Bochum - NC 03/53         Fax:   ++49 (0)234/32-14045
D-44780 Bochum                   http://www.theochem.ruhr-uni-bochum.de
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.


From eyvaz_isaev at yahoo.com  Wed Oct  2 21:48:00 2002
From: eyvaz_isaev at yahoo.com (Eyvaz Isaev)
Date: Wed, 2 Oct 2002 12:48:00 -0700 (PDT)
Subject: [CPMD-list] Re: /contrib
In-Reply-To: <Pine.SOL.4.43.0210021512030.22962-100000@quartz>
Message-ID: <20021002194800.52590.qmail@web80311.mail.yahoo.com>

Dear Carmen,

I guess that you have your own login to download CPMD
code. Then you should chose "download" section from
the site (www.cpmd.org) menu and log into. Immediately
you reach CPMD repositary where you can find the code
(cpmdv35_3.tar.gz now) and /contrib directory.
Goedecker's code is here.

Regards,
Eyvaz.
 
--- Carmen Domene <carmen.domene at bioch.ox.ac.uk>
wrote:
> 
> Hi,
> 
> could you tell me where the  /contrib  directory is,
> please?
> I was looking for this directory because the example
> files are supposed to
> be there but I could not find it.
> 
> Thanks,
> 
> Carmen
> 
> 
> 
> On Wed, 2 Oct 2002, Eyvaz Isaev wrote:
> 
> > Dear Keta,
> >
> > It is available from CPMD site. Please see
> /contrib
> > directory.
> > Are you sure that a PsP generated using Goedecker
> code
> > is better than Vanderbilt's one?
> >
> > Regards,
> > Eyvaz Isaev, PhD
> > Theoretical Physics Department
> > Moscow Steel and Alloys Institute
> >
> > --- Keta Jones <ketajone at yahoo.com> wrote:
> > > Can anybody suggest how do get the Goedecker
> > > pseudo-potentials program and  files.
> > >
> > > Thanks in advance,
> > >
> > >
> > >
> > > =====
> > > Keta
> > >
> >
>
**************************************************************************************
> > >
> > >
> __________________________________________________
> > > Do you Yahoo!?
> > > New DSL Internet Access from SBC & Yahoo!
> > > http://sbc.yahoo.com
> > > _______________________________________________
> > > CPMD-list mailing list
> > > CPMD-list at cpmd.org
> > > http://www.cpmd.org/mailman/listinfo/cpmd-list
> >
> >
> > __________________________________________________
> > Do you Yahoo!?
> > New DSL Internet Access from SBC & Yahoo!
> > http://sbc.yahoo.com
> > _______________________________________________
> > CPMD-list mailing list
> > CPMD-list at cpmd.org
> > http://www.cpmd.org/mailman/listinfo/cpmd-list
> >
> 


__________________________________________________
Do you Yahoo!?
New DSL Internet Access from SBC & Yahoo!
http://sbc.yahoo.com


From bkiefer at Princeton.EDU  Thu Oct  3 03:34:04 2002
From: bkiefer at Princeton.EDU (Boris Kiefer)
Date: Wed, 02 Oct 2002 21:34:04 -0400
Subject: [CPMD-list] CPMD BUG?
Message-ID: <3D9B9E8C.CDE914A1@princeton.edu>

Dear all:

I am new to business using CPMD - MD.  To familiarize myself with
the code and its variety of options I tried to compile the cpmdv35_3
under pgf90 on linux. The compiler worked fine and generated the
executable cpmd.x.

Running the program for a somewhat artificial test example for
geometry optimization of silicon in the diamond phase (Si-I) I
found that the program stopped with a segmentation fault after
the initial setup and probably when it the SCF loop.
In any case the error seems to be associated with the
BLAS function DDOT. In the routine CSIZE the function DDOT is
called with three arguments. However, DDOT is called from
other routines with 5 arguments. According to the description of
DDOT it needs to be called with 5 arguments. Can anybody
confirm this finding?

After fixing this problem cpmd.x continued just fine.  DDOT
calculated the dot-product of two vectors and in this case the
stride should be one. I think the correct calling sequence for
DDOT should be:

                     DDOT(a,d,c) ==> DDOT(a,b,1,c,1)

Cheers -- Boris
--
--------------------------------------------------------------
Boris Kiefer                 Phone:  USA-609-258-3261
Department of Geosciences        FAX  :  USA-609-258-1274
Princeton University             EMAIL:  bkiefer at princeton.edu
Princeton, NJ 08544-1003
--------------------------------------------------------------




From hwsheng at jhu.edu  Wed Oct  2 23:48:50 2002
From: hwsheng at jhu.edu (HW Sheng)
Date: Wed, 02 Oct 2002 17:48:50 -0400
Subject: [CPMD-list] help on compiling
References: <200210021643.g92GhPE20168@yello.theochem.ruhr-uni-bochum.de>
Message-ID: <000a01c26a5d$7effeec0$a567dc80@mrs.jhu.edu>

Hi, Axel.

Tough luck. my machine keeps crashing even after the stack size is much
enlarged. Now, I set the stack size to be 256000 Kbytes. Could it be
something else? Matter-of-factly, even if it's compiled for a single cpu
(not the parallel version), it still crashes. I am at the wits' end. I am
sorry to pick your brains, and also feel grateful for your patience.

Does someone know how to work around this problem?

Howard



From hwsheng at jhu.edu  Thu Oct  3 05:13:12 2002
From: hwsheng at jhu.edu (HW Sheng)
Date: Wed, 02 Oct 2002 23:13:12 -0400
Subject: [CPMD-list] help on compiling
References: <200210021643.g92GhPE20168@yello.theochem.ruhr-uni-bochum.de>
Message-ID: <002501c26a8a$cf6614c0$a567dc80@mrs.jhu.edu>

Hi, Axel.

I closely followed the usage the memory during a simulation run. It appears
that the used memory in the program has never been released! It's an enigma
as to how this's been caused. As I recall, the little "bug" during compiling
might be the villain of the piece. Is that due to the incompatibility of the
Compaq Fortran compiler? Hope not.

Thanks for your time.

Howard



From ZRLSRB at ch.ibm.com  Thu Oct  3 15:28:01 2002
From: ZRLSRB at ch.ibm.com (Salomon Billeter)
Date: Thu, 3 Oct 2002 09:28:01 -0400
Subject: [CPMD-list] CPMD BUG?
Message-ID: <OF1DBEC192.5F761082-ON85256C47.0048433F-85256C47.0049FA3F@ch.ibm.com>




Dear Boris,

you are right, the increments are missing in these calling sequences (they
are correctly absent in the Gamma-point-only version DOTP). In v.3.5,
direct wavefunction optimization with k-points is not yet fully functional.
If you use k-points, the safe choice is diagonalization of the KS matrix
for the moment.

Best regards,
Salomon



From tdeutsch at cea.fr  Thu Oct  3 10:39:08 2002
From: tdeutsch at cea.fr (Thierry Deutsch)
Date: Thu, 3 Oct 2002 10:39:08 +0200
Subject: [CPMD-list] help on compiling
In-Reply-To: <001901c26a22$e55ced20$a567dc80@mrs.jhu.edu>
References: <200210020819.g928JKM25914@yello.theochem.ruhr-uni-bochum.de>
	<001901c26a22$e55ced20$a567dc80@mrs.jhu.edu>
Message-ID: <15772.556.991373.678788@absinthe.ceng.cea.fr>

Hello everybody,

      The warnings with swap.inc are not the cause of your
trouble. It is due to the fact that we use Cray pointer.
The second point is that you do not use the swap option, I
think, which is only useful for a very big number of kpoints
(band structure).

Could you send me an input file, please for a better
understanding of your problem.

Thierry


From hwsheng at jhu.edu  Thu Oct  3 15:08:46 2002
From: hwsheng at jhu.edu (HW Sheng)
Date: Thu, 03 Oct 2002 09:08:46 -0400
Subject: [CPMD-list] help on compiling
References: <200210020819.g928JKM25914@yello.theochem.ruhr-uni-bochum.de>
 <001901c26a22$e55ced20$a567dc80@mrs.jhu.edu>
 <15772.556.991373.678788@absinthe.ceng.cea.fr>
Message-ID: <000f01c26ade$02366b40$a567dc80@mrs.jhu.edu>

Hi, Thierry.

For a test run, I used the input file w32_pbe.wf, which comes with source
code. The same problem, i.e., the computer keeps crashing, exists for larger
systems, and does not seem to be relevant to the input files.

Thanks for enlightening me as to the knowledge of "swap.inc".

Howard



From masroor at chemie.uni-siegen.de  Thu Oct  3 15:06:13 2002
From: masroor at chemie.uni-siegen.de (Masroor Ahmad)
Date: Thu, 03 Oct 2002 15:06:13 +0200
Subject: [CPMD-list] floating point exception & unconverged geometry
Message-ID: <3D9C40C5.1010102@chemie.uni-siegen.de>

Hi all,
I'm having problem with version 3.5.3 binary compiled on cray-t3e.With 
option CONJUGATE GRADIENTS IONS,optimization of an isolated system 
aborts with floating point exception.Some initial lines of input 
alongwith final error messages are reproduced here.
And Second may somebody please guide me as to how to hatch a strategy in 
CPMD to converge geometry of isolated system.Because in my case by any 
means geometry refuses to converge beyond a gradinet of approximately 
10-3,after which successive iterations just go on infinitely without any 
improvement in geometry.I want to know as to what actually affects in 
CPMD,the convergence or non-convergence of geometry ogf isolated systems.
Thanks in Advance
With regards
Masroor Ahmad
Universit?t Siegen


 THE INPUT FILE IS:                                   vo2oh2_ge_3
 THIS JOB RUNS ON:                                         zam003
 THE CURRENT DIRECTORY IS:
                                      /usr_HLRZ/hbi10/hbi103/cpmd
 THE TEMPORARY DIRECTORY IS:
                                      /usr_HLRZ/hbi10/hbi103/cpmd
 THE PROCESS ID IS:                                         89042
 THE JOB WAS SUBMITTED BY:                                 hbi103


 OPTIMIZATION OF IONIC POSITIONS

 PATH TO THE RESTART FILES:                                    ./
 RESTART WITH OLD ORBITALS
 RESTART WITH OLD ION POSITIONS
 GRAM-SCHMIDT ORTHOGONALIZATION
 MAXIMUM NUMBER OF STEPS:                             10000 STEPS
 PRINT INTERMEDIATE RESULTS EVERY                     10001 STEPS
 STORE INTERMEDIATE RESULTS EVERY                     10001 STEPS
 STORE INTERMEDIATE RESULTS EVERY     10001 SELF-CONSISTENT STEPS
 NUMBER OF DISTINCT RESTART FILES:                              1
 TEMPERATURE IS CALCULATED ASSUMING EXTENDED BULK BEHAVIOR
 FICTITIOUS ELECTRON MASS:                               400.0000
 TIME STEP:                                                5.0000
 CONVERGENCE CRITERIA FOR WAVEFUNCTION OPTIMIZATION:   1.0000E-05
 WAVEFUNCTION OPTIMIZATION BY PRECONDITIONED DIIS
 THRESHOLD FOR THE WF-HESSIAN IS                           0.5000
 MAXIMUM NUMBER OF VECTORS RETAINED FOR DIIS:                  10
                                                                                                           
42,2          To
 THE TEMPORARY DIRECTORY IS:
                                
 THE PROCESS ID IS:                                         89042
 THE JOB WAS SUBMITTED BY:                                 hbi103


 OPTIMIZATION OF IONIC POSITIONS

 PATH TO THE RESTART FILES:                                    ./
 RESTART WITH OLD ORBITALS
 RESTART WITH OLD ION POSITIONS
 GRAM-SCHMIDT ORTHOGONALIZATION
 MAXIMUM NUMBER OF STEPS:                             10000 STEPS
 PRINT INTERMEDIATE RESULTS EVERY                     10001 STEPS
 STORE INTERMEDIATE RESULTS EVERY                     10001 STEPS
 STORE INTERMEDIATE RESULTS EVERY     10001 SELF-CONSISTENT STEPS
 NUMBER OF DISTINCT RESTART FILES:                              1
 TEMPERATURE IS CALCULATED ASSUMING EXTENDED BULK BEHAVIOR
 FICTITIOUS ELECTRON MASS:                               400.0000
 TIME STEP:                                                5.0000
 CONVERGENCE CRITERIA FOR WAVEFUNCTION OPTIMIZATION:   1.0000E-05
 WAVEFUNCTION OPTIMIZATION BY PRECONDITIONED DIIS
 THRESHOLD FOR THE WF-HESSIAN IS                           0.5000
 MAXIMUM NUMBER OF VECTORS RETAINED FOR DIIS:                  10
    
                                                                                                           
42,2          Top

 FULL ELECTRONIC GRADIENT IS USED
 CONVERGENCE CRITERIA FOR GEOMETRY OPTIMIZATION:     5.000000E-04
 GEOMETRY OPTIMIZATION BY CONJUGATE GRADIENT
 EMPIRICAL INITIAL HESSIAN (DISCO PARAMETRISATION)
 SPLINE INTERPOLATION IN G-SPACE FOR PSEUDOPOTENTIAL FUNCTIONS
    NUMBER OF SPLINE POINTS:                                  501

 EXCHANGE CORRELATION FUNCTIONALS
    LDA EXCHANGE:                        SLATER (ALPHA = 0.66667)
    LDA CORRELATION:                              PERDEW & ZUNGER
       [J.P. PERDEW AND A ZUNGER, PRB 23 5048 (1981)]

 ***     DETSP|   CURRENT HEAP LENGTH               98 KWords ***

 >>>>>>>> CENTER OF MASS HAS BEEN MOVED TO CENTER OF BOX <<<<<<<<


 ***************************** ATOMS ****************************
   NR   TYPE        X(bohr)        Y(bohr)        Z(bohr)     MBL
    1      C       5.146604      10.699854       8.668279       3
    2      C       2.439328       7.494208       8.606200       3
    3      C       4.877387       6.629337       8.614501       3
    4      N       2.636183      10.108638       8.641351       3
    5      N       6.517312       8.638552       8.653203       3
    6      O      10.109395      12.059025       8.630318       3
    7      O      10.688439       6.572043       6.323184       3
    8      O      10.632381       6.933133      11.404820       3
    9      O      14.398624       9.409931       8.570936       3
   10      H       5.949931      12.573831       8.693617       3
   11      H       0.641957       6.539167       8.579723       3
   12      H       5.578584       4.717955       8.592834       3
   13      H       1.196612      11.350629       8.644801       3
   14      H      11.733532      12.868453       8.515440       3
   15      H      15.112509       8.651960       7.083971       3
   16      V      10.929648       8.460442       8.753126       3
 ****************************************************************



 NUMBER OF STATES:                                             29
 NUMBER OF ELECTRONS:                                    58.00000
 CHARGE:                                                 -1.00000
                                                                                                           
84,108         5%

 CHARGE:                                                 -1.00000
 ELECTRON TEMPERATURE(KELVIN):                            0.00000
 OCCUPATION
  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0
  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0  2.0
  2.0  2.0  2.0

   Goedecker/Hartwigsen s ? PP

   Goedecker/Hartwigsen s ? PP

   Goedecker/Hartwigsen s ? PP

   Goedecker/Hartwigsen s ? PP

   Goedecker/Hartwigsen s ? PP

 ****************************************************************
 *   ATOM       MASS   RAGGIO NLCC              PSEUDOPOTENTIAL *
 *      C    12.0112   1.2000   NO   GOEDECKER      S  NONLOCAL *
 *                                                  P  NONLOCAL *
 *                                                  D     LOCAL *
 *      N    14.0067   1.2000   NO   GOEDECKER      S  NONLOCAL *
                                                                                                           
189,2          8%
..............................................................................................................................................................
.............................................................................................................................................................
SIGNAL: Floating point exception (invalid floating point operation)

 Beginning of Traceback (PE 0):
  Interrupt at address 0x8006a62ac in routine 'SDION'.
  Called from line 582 (address 0x8006561e0) in routine 'RGMOPT'.
  Called from line 99 (address 0x80063e73c) in routine 'GMOPTS'.
  Called from line 120 (address 0x800003aa8) in routine 'CPMD'.
  Called from line 3 (address 0x8000016dc) in routine 'CPMD_STUTTGART'.
  Called from line 495 (address 0x800000ce8) in routine '$START$'.
 End of Traceback.
cpmd[5]: 89042 Floating exception(coredump)



From hwsheng at jhu.edu  Fri Oct  4 05:44:21 2002
From: hwsheng at jhu.edu (HW Sheng)
Date: Thu, 03 Oct 2002 23:44:21 -0400
Subject: [CPMD-list] MPI jobs hang...for ever.
Message-ID: <001401c26b58$541ee480$a567dc80@mrs.jhu.edu>

Dear all, 

On my Linux/Alpha cluster (10 dual alpha processors with LAM/MPI), MPI programs often crash without warnings. Each time, a different node gets crashed. The program (cpmd), however, runs without any problem on singular machines (at least, it appears to be running okay). Could someone point me to a tutorial so that I might get a feel of MPI/LAM and shoot the problems?

I am sorry being a pest.

Howard
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://cpmd.org/pipermail/cpmd-list/attachments/20021003/5f7cedf6/attachment.html 

From ZRLSRB at ch.ibm.com  Fri Oct  4 16:09:52 2002
From: ZRLSRB at ch.ibm.com (Salomon Billeter)
Date: Fri, 4 Oct 2002 10:09:52 -0400
Subject: [CPMD-list] floating point exception & unconverged geometry
Message-ID: <OF356C665A.3E014501-ON85256C48.00490F9B-85256C48.004DCEE0@ch.ibm.com>




Dear Masroor,

due to its scaling properties with system size, the conjugate gradient
geometry optimizer it is mainly used for large systems. A drawback is its
slower convergence than many other algorithms. For your system, I would try
another optimizer.

The next version of CPMD will have a new, linear scaling geometry optimizer
based on the L-BFGS algorithm which is also suitable for smaller systems.
It has a trust radius algorithm based on the Wolfe conditions ensuring that
the trial moves are neither too small nor too big to reach convergence
quickly.

In the meantime, you can use one of the other geometry optimizers in CPMD,
e.g. GDIIS with BFGS update. It can give you very fast convergence, but the
trust region it is using does not always ensure convergence (experimenting
with the time step can help). If you see the total energy rising, it's a
good idea to stop the optimization and to restart from the saved
wavefunction and coordinates.

Best regards,
Salomon



From axel.kohlmeyer at theochem.ruhr-uni-bochum.de  Fri Oct  4 11:02:57 2002
From: axel.kohlmeyer at theochem.ruhr-uni-bochum.de (Axel Kohlmeyer)
Date: Fri, 04 Oct 2002 11:02:57 +0200
Subject: [CPMD-list] MPI jobs hang...for ever. 
In-Reply-To: Your message of "Thu, 03 Oct 2002 23:44:21 EDT."
             <001401c26b58$541ee480$a567dc80@mrs.jhu.edu> 
Message-ID: <200210040902.g9492vg13058@yello.theochem.ruhr-uni-bochum.de>

>>> "HW" == HW Sheng <hwsheng at jhu.edu> writes:


HW> Dear all,=20

HW> On my Linux/Alpha cluster (10 dual alpha processors with LAM/MPI), MPI =
HW> programs often crash without warnings. Each time, a different node gets =
HW> crashed. The program (cpmd), however, runs without any problem on =
HW> singular machines (at least, it appears to be running okay). Could =
HW> someone point me to a tutorial so that I might get a feel of MPI/LAM and =
HW> shoot the problems?

HW> I am sorry being a pest.

HW> Howard

hi howard,

for tutorials on LAM/MPI just have a closer look at the lam homepage
under the url http://www.lam-mpi.org/.

but i doubt, that your problem is lam related (if the lam package has
been compiled properly). more likely are hardware/driver problems.

so: what kind of network connection are you using exactly? 
and what brand of ethernet cards (try running '/sbin/lspci | grep -i ether')?

the reason for this question is, that some ethernet cards (and their
linux drivers) are not well suited for the extreme load parallel cpmd
jobs will create. we have made some bad experiences with 3com 3c905
cards (in pc's though) and especially with the intel chipset based
ethernet cards that originally came with our linux/alphas (i replaced them
with then over 3 year old dec tulip chipset cards and they are very
reliable).

also, if you only have a 100MBit connection, you should better try
to run 10 jobs, each on only a single smp node, or you will waste
most of the available cpu power. 

if you cannot do this, you should seriously consider hooking up those
machines with a small SCI or myrinet network, and you will probably more
than double the 'usable' cpu power for large jobs. compared to the cost
of the machines itself the high-speed interconnect will come rather cheap.

all the best,
    axel kohlmeyer.

--

=======================================================================
Axel Kohlmeyer       e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de
Lehrstuhl fuer Theoretische Chemie          Phone: ++49 (0)234/32-26673
Ruhr-Universitaet Bochum - NC 03/53         Fax:   ++49 (0)234/32-14045
D-44780 Bochum                   http://www.theochem.ruhr-uni-bochum.de
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.


From hwsheng at jhu.edu  Fri Oct  4 20:30:47 2002
From: hwsheng at jhu.edu (HW Sheng)
Date: Fri, 04 Oct 2002 14:30:47 -0400
Subject: [CPMD-list] MPI jobs hang...for ever.
References: <200210040902.g9492vg13058@yello.theochem.ruhr-uni-bochum.de>
Message-ID: <002f01c26bd4$29061b20$a567dc80@mrs.jhu.edu>

Hi, Axel.

> the reason for this question is, that some ethernet cards (and their
> linux drivers) are not well suited for the extreme load parallel cpmd
> jobs will create. we have made some bad experiences with 3com 3c905
> cards (in pc's though) and especially with the intel chipset based
> ethernet cards that originally came with our linux/alphas (i replaced them
> with then over 3 year old dec tulip chipset cards and they are very
> reliable).
>

Indeed, we are using 3com ethernet cards (precisely, 3com 3c905-TX, fast
etherlink) that came with the cluster. Had you experienced what we are
experiencing - the constant crashes? Thanks for pointing that out for us. We
apparently benefited a lot from your "bad experiences".

Axel, can you think of other remedies without replacing hardware components?
Would a different compiler other than Fortran Compaq work wonders?

> also, if you only have a 100MBit connection, you should better try
> to run 10 jobs, each on only a single smp node, or you will waste
> most of the available cpu power.
>

Ditto. Currently, we are testing CPMD on the smp mode.  It's slightly
faster.

> if you cannot do this, you should seriously consider hooking up those
> machines with a small SCI or myrinet network, and you will probably more
> than double the 'usable' cpu power for large jobs. compared to the cost
> of the machines itself the high-speed interconnect will come rather cheap.

Sad to say, this revamp has to be deferred to a later time because of the
budget cap. But, we are looking forward to it.

I know it's tedious to maintain a cluster. Your input is invaluable to us,
and I am making progress.  Kudos to you, Axel.

Howard




From hwsheng at jhu.edu  Fri Oct  4 22:40:24 2002
From: hwsheng at jhu.edu (HW Sheng)
Date: Fri, 04 Oct 2002 16:40:24 -0400
Subject: [CPMD-list] MPI jobs hang...for ever.
References: <200210040902.g9492vg13058@yello.theochem.ruhr-uni-bochum.de>
Message-ID: <000d01c26be6$456e45a0$a567dc80@mrs.jhu.edu>

> but i doubt, that your problem is lam related (if the lam package has
> been compiled properly). more likely are hardware/driver problems.
>
Oddly enough, the program runs seamlessly at the beginning. It hangs up
after several tens (sometimes hundreds) of timesteps. The memory is not
hogged up either.



From Veronique.VanSpeybroeck at rug.ac.be  Mon Oct  7 16:27:34 2002
From: Veronique.VanSpeybroeck at rug.ac.be (Veronique Van Speybroeck)
Date: Mon, 7 Oct 2002 16:27:34 +0200 (MEST)
Subject: [CPMD-list] WAVEFUNCTION OPTIMIZATION
Message-ID: <Pine.GSO.4.31.0210071623530.9566-100000@allserv.rug.ac.be>

Dear all,

I am studying a system that contains 32 atoms, among which are O, N, P, H,
and use therefore Vanderbilt pseudopotentials.  I'm doing now the initial
optimization of the wavefunction.  How many steps are common for the
initial wavefunction optimization.  I have already done 1500 steps still
the convergence is not reached.  Is this normal.  The total energy does
not systematically decrease.  As an illustration I give the TOTAL ENERGY
quantity for some of the last steps :
(K+E1+L+N+X)           TOTAL ENERGY =         -137.29507284 A.U.
 (K+E1+L+N+X)           TOTAL ENERGY =         -137.29556795 A.U.
 (K+E1+L+N+X)           TOTAL ENERGY =         -137.29535927 A.U.
 (K+E1+L+N+X)           TOTAL ENERGY =         -137.29511531 A.U.
 (K+E1+L+N+X)           TOTAL ENERGY =         -137.29560496 A.U.
 (K+E1+L+N+X)           TOTAL ENERGY =         -137.29543130 A.U.
 (K+E1+L+N+X)           TOTAL ENERGY =         -137.29523925 A.U.
 (K+E1+L+N+X)           TOTAL ENERGY =         -137.29551439 A.U.
 (K+E1+L+N+X)           TOTAL ENERGY =         -137.29553778 A.U.
 (K+E1+L+N+X)           TOTAL ENERGY =         -137.29524706 A.U.
 (K+E1+L+N+X)           TOTAL ENERGY =         -137.29508326 A.U.
 (K+E1+L+N+X)           TOTAL ENERGY =         -137.29423680 A.U.
 (K+E1+L+N+X)           TOTAL ENERGY =         -137.29556416 A.U.
 (K+E1+L+N+X)           TOTAL ENERGY =         -137.29524258 A.U.
 (K+E1+L+N+X)           TOTAL ENERGY =         -137.29297862 A.U.
 (K+E1+L+N+X)           TOTAL ENERGY =         -137.29506422 A.U.
 (K+E1+L+N+X)           TOTAL ENERGY =         -137.29504717 A.U.
 (K+E1+L+N+X)           TOTAL ENERGY =         -137.29551214 A.U.
 (K+E1+L+N+X)           TOTAL ENERGY =         -137.29504128 A.U.
 (K+E1+L+N+X)           TOTAL ENERGY =         -137.29497465 A.U.
 (K+E1+L+N+X)           TOTAL ENERGY =         -137.29156757 A.U.
 (K+E1+L+N+X)           TOTAL ENERGY =         -137.29534837 A.U.
 (K+E1+L+N+X)           TOTAL ENERGY =         -137.29456003 A.U.
 (K+E1+L+N+X)           TOTAL ENERGY =         -137.29543937 A.U.
 (K+E1+L+N+X)           TOTAL ENERGY =         -137.29530715 A.U.
 (K+E1+L+N+X)           TOTAL ENERGY =         -137.29538352 A.U.
 (K+E1+L+N+X)           TOTAL ENERGY =         -137.29561316 A.U.
 (K+E1+L+N+X)           TOTAL ENERGY =         -137.29531235 A.U.
 (K+E1+L+N+X)           TOTAL ENERGY =         -137.29488259 A.U.
 (K+E1+L+N+X)           TOTAL ENERGY =         -137.29496710 A.U.
 (K+E1+L+N+X)           TOTAL ENERGY =         -137.29371573 A.U.
 (K+E1+L+N+X)           TOTAL ENERGY =         -137.29536463 A.U.
 (K+E1+L+N+X)           TOTAL ENERGY =         -137.29503137 A.U.
 (K+E1+L+N+X)           TOTAL ENERGY =         -137.29426423 A.U.
 (K+E1+L+N+X)           TOTAL ENERGY =         -137.29537266 A.U.
 (K+E1+L+N+X)           TOTAL ENERGY =         -137.29501795 A.U.
 (K+E1+L+N+X)           TOTAL ENERGY =         -137.29543533 A.U.
 (K+E1+L+N+X)           TOTAL ENERGY =         -137.29546353 A.U.
 (K+E1+L+N+X)           TOTAL ENERGY =         -137.29495343 A.U.
Does this seem reasonable or is there something wrong?

Thanks to all in advance

Veronique

-----------------------------------------------------------------------
Dr. ir. Van Speybroeck Veronique
Laboratorium voor Theoretische Fysica
Universiteit Gent
Proeftuinstraat 86
9000 Gent
Tel +32-9-264.65.58  GSM : +32/474/259767
Fax +32-9-264.65.60
email : veronique.vanspeybroeck at rug.ac.be
http://inwfaxp2.rug.ac.be/~web/onderzoek/proj_3.html
-----------------------------------------------------------------------



From jwh at science.uva.nl  Mon Oct  7 16:57:06 2002
From: jwh at science.uva.nl (Jan-Willem Handgraaf)
Date: Mon, 7 Oct 2002 16:57:06 +0200
Subject: [CPMD-list] WAVEFUNCTION OPTIMIZATION
In-Reply-To: <Pine.GSO.4.31.0210071623530.9566-100000@allserv.rug.ac.be>
References: <Pine.GSO.4.31.0210071623530.9566-100000@allserv.rug.ac.be>
Message-ID: <200210071657.06785.jwh@science.uva.nl>

On Monday 07 October 2002 16:27, Veronique Van Speybroeck wrote:
> Dear all,
>
> I am studying a system that contains 32 atoms, among which are O, N, P, H,
> and use therefore Vanderbilt pseudopotentials.  I'm doing now the initial
> optimization of the wavefunction.  How many steps are common for the
> initial wavefunction optimization.  I have already done 1500 steps still
> the convergence is not reached.  Is this normal.  The total energy does
> not systematically decrease.  As an illustration I give the TOTAL ENERGY
> quantity for some of the last steps :

In my experience this does not seem normal. I'm studying systems up to 262 
containing Ru, O, N, C and H. The first wavefunction optimization with ODIIS 
is usually converged within 150 steps, although automatic reinitializations 
occur. This is for Trouiller-Martins PPs. Have you checked whether the total 
energy you get is lower than the sum of the Pseudoatom Total Energies, i.e. 
is the system 'bonding'? You can also start with random wavefunctions in 
stead of the atomic wavefunctions with the keyword INITIALIZE WAVEFUNCTION 
RANDOM.

Good luck,

Jan-Willem



-- 
Jan-Willem Handgraaf
Department of Chemical Engineering
University of Amsterdam
Nieuwe Achtergracht 166
1018 WV Amsterdam
The Netherlands

Room: C6.18
Tel: +31-20-5256492
Fax: +31-20-5255604
Email: jwh at science.uva.nl



From Veronique.VanSpeybroeck at rug.ac.be  Mon Oct  7 18:30:51 2002
From: Veronique.VanSpeybroeck at rug.ac.be (Veronique Van Speybroeck)
Date: Mon, 7 Oct 2002 18:30:51 +0200 (MEST)
Subject: [CPMD-list] WAVEFUNCTION OPTIMIZATION
In-Reply-To: <200210071657.06785.jwh@science.uva.nl>
Message-ID: <Pine.GSO.4.31.0210071825530.24558-100000@allserv.rug.ac.be>

Dear all,

to my opinion the problem is related with the use of VANDERBILT
pseudopotentials.  I have run a test job with only one C atom.  I did this
test using once Martin Trouiller pp and once Vanderbilt pseudopotentials.
The calculation with MT pp converged quite easely.  The run with the VDB
pseudopotentials does not converge for the first 500 steps.  The energy
with the VDB pseudopotentials is not systematically decreasing f.e. :
 (K+E1+L+N+X)           TOTAL ENERGY =           -5.45500029 A.U.
 (K+E1+L+N+X)           TOTAL ENERGY =           -5.45500024 A.U.
 (K+E1+L+N+X)           TOTAL ENERGY =           -5.45498588 A.U.
 (K+E1+L+N+X)           TOTAL ENERGY =           -5.45498903 A.U.
 (K+E1+L+N+X)           TOTAL ENERGY =           -5.45499337 A.U.
 (K+E1+L+N+X)           TOTAL ENERGY =           -5.45500177 A.U.
whereas for MT pps the energy systematically decreases.  I don't know if
anybody else experienced same things

Thanks

veronique

-----------------------------------------------------------------------

On Mon, 7 Oct 2002, Jan-Willem Handgraaf wrote:

> On Monday 07 October 2002 16:27, Veronique Van Speybroeck wrote:
> > Dear all,
> >
> > I am studying a system that contains 32 atoms, among which are O, N, P, H,
> > and use therefore Vanderbilt pseudopotentials.  I'm doing now the initial
> > optimization of the wavefunction.  How many steps are common for the
> > initial wavefunction optimization.  I have already done 1500 steps still
> > the convergence is not reached.  Is this normal.  The total energy does
> > not systematically decrease.  As an illustration I give the TOTAL ENERGY
> > quantity for some of the last steps :
>
> In my experience this does not seem normal. I'm studying systems up to 262
> containing Ru, O, N, C and H. The first wavefunction optimization with ODIIS
> is usually converged within 150 steps, although automatic reinitializations
> occur. This is for Trouiller-Martins PPs. Have you checked whether the total
> energy you get is lower than the sum of the Pseudoatom Total Energies, i.e.
> is the system 'bonding'? You can also start with random wavefunctions in
> stead of the atomic wavefunctions with the keyword INITIALIZE WAVEFUNCTION
> RANDOM.
>
> Good luck,
>
> Jan-Willem
>
>
>
> --
> Jan-Willem Handgraaf
> Department of Chemical Engineering
> University of Amsterdam
> Nieuwe Achtergracht 166
> 1018 WV Amsterdam
> The Netherlands
>
> Room: C6.18
> Tel: +31-20-5256492
> Fax: +31-20-5255604
> Email: jwh at science.uva.nl
>
> _______________________________________________
> CPMD-list mailing list
> CPMD-list at cpmd.org
> http://www.cpmd.org/mailman/listinfo/cpmd-list
>



From hutter at pci.unizh.ch  Mon Oct  7 21:40:20 2002
From: hutter at pci.unizh.ch (Juerg Hutter)
Date: Mon, 7 Oct 2002 21:40:20 +0200 (MEST)
Subject: [CPMD-list] WAVEFUNCTION OPTIMIZATION
In-Reply-To: <Pine.GSO.4.31.0210071623530.9566-100000@allserv.rug.ac.be>
Message-ID: <Pine.A41.4.44.0210072113370.105182-100000@zisp0104.unizh.ch>

Hi

I would like to give some general comments to
wavefunction optimizations.

- any optimization that takes more than 100 steps
  should be considered slow
- optimizations using ODIIS that have repeated resets
  (more than one) will probably never converge
- convergence for LSD is normaly slower and more
  difficult than for unpolarized cases
- if the ODIIS converger gets stuck (more than one reset)
  stop the run and restart using
  PCG MINIMIZE
  TIMESTEP
   20
  The conjugate gradient minimizer with line search is
  much more robust. For LSD it should be used from the
  start.
  A typical behavior will be that after the restart the
  energy goes down and the gradient increases. This means
  that we are in a region where there are negative
  curvatures. In such regions the DIIS minimizer moves
  in the wrong direction.
  After some iterations we will be back to normal behavior,
  energy and gradient get smaller. At this point it may be
  save to switch back to ODIIS.
- Wavefunction optimizations for geometries that are far
  from equilibrium are often difficult. If you are not
  really interested in this geometry (e.g. at the
  beginning of a geometry optimization or this is just the
  start of a MD) you can relax the convergence criteria
  to 10**-3 or 10**-4 and do some geometry steps.
  After that optimization will be easier.

Now for USPP:

The implementation of uspp's in CPMD has two major problems.
(ok more than two, but these are relevant here)
1) augmentation charges are calculated in G-space
2) there is no efficient way of increasing the density
   cutoff

If you use the default settings, you will have
small unphysical modulations of the density. These
lead to "strange" effects especially with gradient
corrected functionals causing the optimization
to fail.
What can you do in the current version to avoid this.
- try to set in the &DFT section the value of
  GC-CUTOFF
   1.D-6     or 1.D-5
- increase the cutoff and/or the number of mesh points
  MESH keyword in &SYSTEM
  use this with care, it is expensive!

I hope these tips help to save some iteration cycles.

Juerg



----------------------------------------------------------
Juerg Hutter                   Phone : ++41 1 635 4491
Physical Chemistry Institute   FAX   : ++41 1 635 6838
University of Zurich           E-mail: hutter at pci.unizh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland
----------------------------------------------------------


On Mon, 7 Oct 2002, Veronique Van Speybroeck wrote:

>
> Dear all,
>
> I am studying a system that contains 32 atoms, among which are O, N, P, H,
> and use therefore Vanderbilt pseudopotentials.  I'm doing now the initial
> optimization of the wavefunction.  How many steps are common for the
> initial wavefunction optimization.  I have already done 1500 steps still
> the convergence is not reached.  Is this normal.  The total energy does
> not systematically decrease.  As an illustration I give the TOTAL ENERGY
> quantity for some of the last steps :
> (K+E1+L+N+X)           TOTAL ENERGY =         -137.29507284 A.U.
>  (K+E1+L+N+X)           TOTAL ENERGY =         -137.29556795 A.U.
>  (K+E1+L+N+X)           TOTAL ENERGY =         -137.29535927 A.U.
>  (K+E1+L+N+X)           TOTAL ENERGY =         -137.29511531 A.U.
>  (K+E1+L+N+X)           TOTAL ENERGY =         -137.29560496 A.U.
>  (K+E1+L+N+X)           TOTAL ENERGY =         -137.29543130 A.U.
>  (K+E1+L+N+X)           TOTAL ENERGY =         -137.29523925 A.U.
>  (K+E1+L+N+X)           TOTAL ENERGY =         -137.29551439 A.U.
>  (K+E1+L+N+X)           TOTAL ENERGY =         -137.29553778 A.U.
>  (K+E1+L+N+X)           TOTAL ENERGY =         -137.29524706 A.U.
>  (K+E1+L+N+X)           TOTAL ENERGY =         -137.29508326 A.U.
>  (K+E1+L+N+X)           TOTAL ENERGY =         -137.29423680 A.U.
>  (K+E1+L+N+X)           TOTAL ENERGY =         -137.29556416 A.U.
>  (K+E1+L+N+X)           TOTAL ENERGY =         -137.29524258 A.U.
>  (K+E1+L+N+X)           TOTAL ENERGY =         -137.29297862 A.U.
>  (K+E1+L+N+X)           TOTAL ENERGY =         -137.29506422 A.U.
>  (K+E1+L+N+X)           TOTAL ENERGY =         -137.29504717 A.U.
>  (K+E1+L+N+X)           TOTAL ENERGY =         -137.29551214 A.U.
>  (K+E1+L+N+X)           TOTAL ENERGY =         -137.29504128 A.U.
>  (K+E1+L+N+X)           TOTAL ENERGY =         -137.29497465 A.U.
>  (K+E1+L+N+X)           TOTAL ENERGY =         -137.29156757 A.U.
>  (K+E1+L+N+X)           TOTAL ENERGY =         -137.29534837 A.U.
>  (K+E1+L+N+X)           TOTAL ENERGY =         -137.29456003 A.U.
>  (K+E1+L+N+X)           TOTAL ENERGY =         -137.29543937 A.U.
>  (K+E1+L+N+X)           TOTAL ENERGY =         -137.29530715 A.U.
>  (K+E1+L+N+X)           TOTAL ENERGY =         -137.29538352 A.U.
>  (K+E1+L+N+X)           TOTAL ENERGY =         -137.29561316 A.U.
>  (K+E1+L+N+X)           TOTAL ENERGY =         -137.29531235 A.U.
>  (K+E1+L+N+X)           TOTAL ENERGY =         -137.29488259 A.U.
>  (K+E1+L+N+X)           TOTAL ENERGY =         -137.29496710 A.U.
>  (K+E1+L+N+X)           TOTAL ENERGY =         -137.29371573 A.U.
>  (K+E1+L+N+X)           TOTAL ENERGY =         -137.29536463 A.U.
>  (K+E1+L+N+X)           TOTAL ENERGY =         -137.29503137 A.U.
>  (K+E1+L+N+X)           TOTAL ENERGY =         -137.29426423 A.U.
>  (K+E1+L+N+X)           TOTAL ENERGY =         -137.29537266 A.U.
>  (K+E1+L+N+X)           TOTAL ENERGY =         -137.29501795 A.U.
>  (K+E1+L+N+X)           TOTAL ENERGY =         -137.29543533 A.U.
>  (K+E1+L+N+X)           TOTAL ENERGY =         -137.29546353 A.U.
>  (K+E1+L+N+X)           TOTAL ENERGY =         -137.29495343 A.U.
> Does this seem reasonable or is there something wrong?
>
> Thanks to all in advance
>
> Veronique
>
> -----------------------------------------------------------------------
> Dr. ir. Van Speybroeck Veronique
> Laboratorium voor Theoretische Fysica
> Universiteit Gent
> Proeftuinstraat 86
> 9000 Gent
> Tel +32-9-264.65.58  GSM : +32/474/259767
> Fax +32-9-264.65.60
> email : veronique.vanspeybroeck at rug.ac.be
> http://inwfaxp2.rug.ac.be/~web/onderzoek/proj_3.html
> -----------------------------------------------------------------------
>
> _______________________________________________
> CPMD-list mailing list
> CPMD-list at cpmd.org
> http://www.cpmd.org/mailman/listinfo/cpmd-list
>



From M.A.Zwijnenburg at tnw.tudelft.nl  Tue Oct  8 16:30:41 2002
From: M.A.Zwijnenburg at tnw.tudelft.nl (Martijn Zwijnenburg)
Date: Tue, 08 Oct 2002 16:30:41 +0200
Subject: [CPMD-list] optimization of quartz
Message-ID: <3DA30813.11815.917BC2C5@localhost>

Hi,

I'm trying to optimize a unit-cell of quartz (see input-file below) and 
everything seems to work fine. Only minor point is that it seems to 
require a massive ammount of geometry steps before the 
calculation converges (>300). So I was wondering if there are 
alternatives to STEEPEST DESCENT CELL for cell optimization?

Furthermore, I was wondering what are "decent" convergence 
criteria for cell optimization and what is their relation to the stress 
tensor shown in the output? Maybe, mine are to "harsh".

Cheers,

Martijn

P.S. The speed of an individual geometry step is not a problem 
(roughly 80 geometry steps a day).

! Optimization of alpha-quartz unit cell
!
&CPMD
  OPTIMIZE GEOMETRY
  BFGS
  STEEPEST DESCENT CELL
  HESSIAN UNIT
  LANCZOS DIAGONALISATION 
  LANCZOS PARAMETERS
  1 6 10 1.D-8
  STRUCTURE BONDS ANGLES DIHEDRALS
  SPLINE RANGE
  5.00
  SPLINE POINTS
  2500
  CONVERGENCE
  1E-6 5E-6 1. 
  RESTART WAVEFUNCTION COORDINATES CELL HESSIAN LATEST
&END
&SYSTEM
  SYMMETRY
  14
  CELL
  4.91000 1.0 1.10002 0 0 -0.5
  ANGSTROM
  CUTOFF
  80.00
  STATES
  36
  POINT GROUP
  AUTO
  KPOINTS MONKHORST-PACK
  2 2 2
&END
&ATOMS
*Si_SG_BLYP KLEINMAN-BYLANDER
  LMAX=P
 3
 2.0440  1.1800  0.0000
 2.2080 -1.2750  3.6010
 0.0000  2.5490  1.8010

*O_SG_BLYP KLEINMAN-BYLANDER
  LMAX=P
 6 
 0.6390  1.6670  0.6290
 2.4890  2.1750  4.2310
 1.1240  3.5230  2.4300
 1.7630 -0.2800  4.7730
 3.1280  1.0680  1.1710
 3.6140 -0.7880  2.9720
&END
&DFT
 FUNCTIONAL BLYP
&END

-------------------------------------------------------------------------
Martijn Zwijnenburg
Lab. of Applied Organic Chemistry and Catalysis
Delft University of Technology
Julianalaan 136
2628 BL Delft
The Netherlands
Tel: 0031-(0)152782691
Fax: 0031-(0)152784700
e-mail: M.A.Zwijnenburg at tnw.tudelft.nl
web page: http://come.to/tock


From klein at institut.physiochem.uni-bonn.de  Wed Oct  9 15:32:02 2002
From: klein at institut.physiochem.uni-bonn.de (Roger A. Klein, MA, PhD, MB, BChir, CChem, FRSC, MIFireE)
Date: Wed, 09 Oct 2002 15:32:02 +0200
Subject: [CPMD-list] CPMD compile error under IRIX 6.5
Message-ID: <3DA42FD2.64B87B3E@institut.physiochem.uni-bonn.de>

Dear Colleagues

I wonder if anyone could help me by explaining the attached compiling
error message?

Many thanks for any help you can give me.

Best wishes


Roger Klein
-------------- next part --------------

         write (2604,'(4I)') nstate,i_state,nax,nsx
                         ^                          
f90-306 mfef90: ERROR SAVE_NMR, File = ./nmr_util_p.f, Line = 202, Column = 26 
  Integer constant expected where ")" is present.

         read (2604,'(4I)') 
                        ^    
f90-306 mfef90: ERROR RESTORE_NMR, File = ./nmr_util_p.f, Line = 242, Column = 25 
  Integer constant expected where ")" is present.

            read (2604,'(I)') read_nstate
                          ^               
f90-306 mfef90: ERROR CHECK_LLC, File = ./nmr_util_p.f, Line = 289, Column = 27 
  Integer constant expected where ")" is present.

f90: MIPSpro Fortran 90 Version 7.2.1  (f39) Wed Oct  9, 2002  15:10:27
f90: 20679 source lines
f90: 3 Error(s), 0 Warning(s), 0 Other message(s), 0 ANSI(s)
*** Error code 2 (bu21)


From m.buehler at mf.mpg.de  Wed Oct  9 16:20:06 2002
From: m.buehler at mf.mpg.de (Markus J Buehler)
Date: Wed, 9 Oct 2002 16:20:06 +0200
Subject: [CPMD-list] Electron density visualization
Message-ID: <000301c26f9e$f73c3830$013c6986@mpistuttgart.mpg.de>

Hallo
I am looking for a way to visualize the electron density from my CPMD
calculations. I have written a DENSITY file, but do not know how to
handle this file. The program "grid.x" does not exist; and I do not know
how to create it. How can I display the data contained in the DENSITY
file?
 
Thanks for your help, I appreciate it.
 
Markus
 
----------------------------------------------------------------------
Markus J. Buehler
Max Planck Institute for Metals Research
Heisenberg St 3, D-70569 Stuttgart, Germany.
email: m.buehler at mf.mpg.de
Homepage  <http://shasta.mpi-stuttgart.mpg.de>
http://shasta.mpi-stuttgart.mpg.de
Phone ++49-711-689-3579
Fax ++49-711-689-3512
----------------------------------------------------------------------
 
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://cpmd.org/pipermail/cpmd-list/attachments/20021009/f01b42d8/attachment.html 

From Veronique.VanSpeybroeck at rug.ac.be  Wed Oct  9 16:32:43 2002
From: Veronique.VanSpeybroeck at rug.ac.be (Veronique Van Speybroeck)
Date: Wed, 9 Oct 2002 16:32:43 +0200 (MEST)
Subject: [CPMD-list] CPMD compile error under IRIX 6.5
In-Reply-To: <3DA42FD2.64B87B3E@institut.physiochem.uni-bonn.de>
Message-ID: <Pine.GSO.4.31.0210091631000.28166-100000@allserv.rug.ac.be>

I also had this problem,

I soved it by changing

         write (2604,'(4I)') nstate,i_state,nax,nsx
~                         ^
write(2604,*) nstate,i_state,nax,nsx
f90-306 mfef90: ERROR SAVE_NMR, File = ./nmr_util_p.f, Line = 202, Column = 26
  Integer constant expected where ")" is present.

         read (2604,'(4I)')
                        ^
read(2604,*)
f90-306 mfef90: ERROR RESTORE_NMR, File = ./nmr_util_p.f, Line = 242, Column = 25
  Integer constant expected where ")" is present.

            read (2604,'(I)') read_nstate
                          ^
f90-306 mfef90: ERROR CHECK_LLC, File = ./nmr_util_p.f, Line = 289, Column = 27
  Integer constant expected where ")" is present.

f90: MIPSpro Fortran 90 Version 7.2.1  (f39) Wed Oct  9, 2002  15:10:27
f90: 20679 source lines
f90: 3 Error(s), 0 Warning(s), 0 Other message(s), 0 ANSI(s)
*** Error code 2 (bu21)

veronique
-----------------------------------------------------------------------
Dr. ir. Van Speybroeck Veronique
Laboratorium voor Theoretische Fysica
Universiteit Gent
Proeftuinstraat 86
9000 Gent
Tel +32-9-264.65.58  GSM : +32/474/259767
Fax +32-9-264.65.60
email : veronique.vanspeybroeck at rug.ac.be
http://inwfaxp2.rug.ac.be/~web/onderzoek/proj_3.html
-----------------------------------------------------------------------

On Wed, 9 Oct 2002, Roger A. Klein, MA, PhD, MB, BChir, CChem, FRSC, MIFireE wrote:

> Dear Colleagues
>
> I wonder if anyone could help me by explaining the attached compiling
> error message?
>
> Many thanks for any help you can give me.
>
> Best wishes
>
>
> Roger Klein



From erichu_linux at yahoo.com  Wed Oct  9 21:02:47 2002
From: erichu_linux at yahoo.com (eric hu)
Date: Wed, 9 Oct 2002 12:02:47 -0700 (PDT)
Subject: [CPMD-list] molecular dynamics: classical
Message-ID: <20021009190247.48222.qmail@web13404.mail.yahoo.com>

Hi I was wondering if anybody can explain "classical"
under molecular dynamics keyword in cpmd session. Is
it some sort of MM? Also I heard about some QM/MM
calculations with CPMD. Are there any codes available
for this purpose? Thanks.

Best,
-Eric

__________________________________________________
Do you Yahoo!?
Faith Hill - Exclusive Performances, Videos & More
http://faith.yahoo.com


From crovira at pcb.ub.es  Thu Oct 10 19:03:04 2002
From: crovira at pcb.ub.es (Carme Rovira)
Date: Thu, 10 Oct 2002 19:03:04 +0200
Subject: [CPMD-list] script for PGI-LAMMPI
Message-ID: <3DA5B2C8.BB695F8D@pcb.ub.es>

Hello,

I have successfully compiled CPMD in a linux cluster 
using the PGI compiler and the LAMMPI libraries.
However I have many problems in getting it run in
parallel, esentially because I do not succeed in
setting the right script to run CPMD.

If somebody could send me an script that works 
for that configuration, that would be a great help.

Saludos,

   Carme
    
-------------------------------------------------------------
Carme Rovira i Virgili                  Tel: +34 93 4037112
C