[CPMD-list] external potential on amd64
Philip Shemella
shemep at rpi.edu
Thu Oct 26 17:29:04 CEST 2006
Hi All,
I am successful using the EXTERNAL POTENTIAL keyword on a xeon 32 bit
processor, but for the same fortran code and input file, I am
unsuccessful for an AMD64 processor. The AMD64 case stops at this line:
READING EXTERNAL POTENTIAL FROM extpot.unfo.grid
WARNING! APPLYING FIELD IN REAL-SPACE FOR A PERIODIC SYSTEM!
On both systems the fortran code was compiled with gnu compilers
(although I tried the intel compiler on the amd64 system but the binary
gave shared library error).
I will send my Makefile if that is necessary.
Also, if you are interested, the fortran file below (modified from
axel's) has been changed to scale between two voltages, -0.1 to 0.1 V in
this case, chosen by voltmax, and based on any MESH size. Feel free to
use it.
Thanks for your help!
phil shemella
Here are two files:
(1) fortran file (modified from axel's version) to create external
potential unformatted file
(2) successful xeon32.out file for simple system (which includes input
file from MIRROR keyword)
============================================================================
============================================================================
program mkextpot
implicit none
integer nr1,nr2,nr3
C grep "REAL SPACE MESH:" for nr values
parameter(nr1=32,nr2=32,nr3=32)
integer i,j,k
C max voltage in volts
real voltmax/10.d-2/
C volts to au conversion factor
real v2au/0.0367493088/
write(6,*) voltmax,' volts = ',v2au*voltmax, ' au'
write(6,*)
open(99,file='extpot.unfo.grid',
$ form='unformatted',status='unknown')
C open(99,file='extpot.form.grid')
do i=1,nr1
do j=1,nr2
write(99) (2.d0*dble(k-nr3*0.5)*voltmax*v2au/(dble(nr3)),
$ k=0,nr3-1)
C write(99,*) (2.d0*dble(k-nr3*0.5)*voltmax*v2au/(dble(nr3)),
C $ k=0,nr3-1)
enddo
enddo
close(99)
stop
end
============================================================================
============================================================================
PROGRAM CPMD STARTED AT: Thu Oct 26 11:36:36 2006
****** ****** **** **** ******
******* ******* ********** *******
*** ** *** ** **** ** ** ***
** ** *** ** ** ** ** **
** ******* ** ** ** **
*** ****** ** ** ** ***
******* ** ** ** *******
****** ** ** ** ******
VERSION 3.11.1
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
*** Aug 21 2006 -- 11:18:26 ***
THE INPUT FILE IS: xeon32.in
THIS JOB RUNS ON: node48.protein.mat.rpi.edu
THE CURRENT DIRECTORY IS:
/home/shemep/small
THE TEMPORARY DIRECTORY IS:
/home/shemep/small
THE PROCESS ID IS: 26448
THE JOB WAS SUBMITTED BY: shemep
******************************************************************************
* INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO
- INFO *
******************************************************************************
* small system, scf for opt coordinates
*
******************************************************************************
******************************************************************************
** INPUT FILE
**
******************************************************************************
** &INFO
**
** small system, scf for opt coordinates
**
** &END
**
**
**
** &CPMD
**
** OPTIMIZE WAVEFUNCTION
**
** CONVERGENCE INITIAL
**
** 1.0d-5
**
** CONVERGENCE ADAPT
**
** 0.01
**
** CONVERGENCE ENERGY
**
** 0.05
**
** LSD
**
** MIRROR
**
** FILEPATH
**
** /usr/tmp
**
** EXTERNAL POTENTIAL
**
** &END
**
**
**
** &SYSTEM
**
** ANGSTROM
**
** SYMMETRY
**
** 1
**
** CELL
**
** 5.0 1.0 1.0 0 0 0
**
** CUTOFF
**
** 25.0
**
** MULTIPLICITY
**
** 1
**
** &END
**
**
**
** &ATOMS
**
** ISOTOPE
**
** 1.00794
**
**
**
** *H_MT_PBE.psp KLEINMAN-BYLANDER
**
** LMAX=S
**
** 2
**
** 0.0 0.0 -0.393972462
**
** 0.0 0.0 0.393972462
**
**
**
** &END
**
**
**
** &DFT
**
** NEWCODE
**
** FUNCTIONAL PBE
**
** &END
**
******************************************************************************
******************************************************************************
SINGLE POINT DENSITY OPTIMIZATION
LOCAL SPIN DENSITY APPROXIMATION
PATH TO THE RESTART FILES: /usr/tmp/
GRAM-SCHMIDT ORTHOGONALIZATION
MAXIMUM NUMBER OF STEPS: 10000 STEPS
PRINT INTERMEDIATE RESULTS EVERY 10001 STEPS
STORE INTERMEDIATE RESULTS EVERY 10001 STEPS
NUMBER OF DISTINCT RESTART FILES: 1
TEMPERATURE IS CALCULATED ASSUMING EXTENDED BULK BEHAVIOR
FICTITIOUS ELECTRON MASS: 400.0000
TIME STEP FOR ELECTRONS: 5.0000
TIME STEP FOR IONS: 5.0000
CONVERGENCE CRITERIA FOR WAVEFUNCTION OPTIMIZATION: 1.0000E-05
CONVERGENCE CRITERIA FOR WAVEFUNCTION RELATIVE TO
GRADIENT ON IONS: 1.0000E-02
CONVERGENCE CRITERIA FOR RELAVTIVE WAVEFUNCTION
ENERGY CHANGE: 5.0000E-02
WAVEFUNCTION OPTIMIZATION BY PRECONDITIONED DIIS
THRESHOLD FOR THE WF-HESSIAN IS 0.5000
MAXIMUM NUMBER OF VECTORS RETAINED FOR DIIS: 10
STEPS UNTIL DIIS RESET ON POOR PROGRESS: 10
FULL ELECTRONIC GRADIENT IS USED
SPLINE INTERPOLATION IN G-SPACE FOR PSEUDOPOTENTIAL FUNCTIONS
NUMBER OF SPLINE POINTS: 5000
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-08
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| SIZE OF THE PROGRAM IS 1584/ 62752 kBYTES ***
***************************** ATOMS ****************************
NR TYPE X(bohr) Y(bohr) Z(bohr) MBL
1 H 0.000000 0.000000 -0.744500 3
2 H 0.000000 0.000000 0.744500 3
****************************************************************
NUMBER OF STATES: 2
NUMBER OF ELECTRONS: 2.00000
CHARGE: 0.00000
ELECTRON TEMPERATURE(KELVIN): 0.00000
SPIN MULTIPLICITY: SINGLET
NUMBER OF ALPHA STATES: 1
NUMBER OF BETA STATES: 1
ALPHA OCCUPATION
1.0
BETA OCCUPATION
1.0
============================================================
| Pseudopotential Report Fri Feb 20 19:18:54 1998 |
------------------------------------------------------------
| Atomic Symbol : H |
| Atomic Number : 1 |
| Number of core states : 0 |
| Number of valence states : 1 |
| Exchange-Correlation Functional : |
| Slater exchange : .6667 |
| LDA correlation : Ceperley-Alder |
| Exchange GC : Perdew-Burke-Ernzerhof |
| Correlation GC : Perdew-Burke-Ernzerhof |
| Electron Configuration : N L Occupation |
| 1 S .7000 |
| Full Potential Total Energy -.474341 |
| Trouiller-Martins normconserving PP |
| n l rc energy |
| 1 S .5000 -.37203 |
| 2 P .3828 -.37203 |
| Number of Mesh Points : 511 |
| Pseudoatom Total Energy -.367794 |
============================================================
****************************************************************
* ATOM MASS RAGGIO NLCC PSEUDOPOTENTIAL *
* H 1.0079 1.2000 NO S LOCAL *
****************************************************************
OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN
NUMBER OF CPUS PER TASK 1
OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN
*** RGGEN| SIZE OF THE PROGRAM IS 2872/ 63152 kBYTES ***
************************** SUPERCELL ***************************
SYMMETRY: SIMPLE CUBIC
LATTICE CONSTANT(a.u.): 9.44863
CELL DIMENSION: 9.4486 1.0000 1.0000 0.0000 0.0000 0.0000
VOLUME(OMEGA IN BOHR^3): 843.54163
LATTICE VECTOR A1(BOHR): 9.4486 0.0000 0.0000
LATTICE VECTOR A2(BOHR): 0.0000 9.4486 0.0000
LATTICE VECTOR A3(BOHR): 0.0000 0.0000 9.4486
RECIP. LAT. VEC. B1(2Pi/BOHR): 0.1058 0.0000 0.0000
RECIP. LAT. VEC. B2(2Pi/BOHR): 0.0000 0.1058 0.0000
RECIP. LAT. VEC. B3(2Pi/BOHR): 0.0000 0.0000 0.1058
REAL SPACE MESH: 32 32 32
WAVEFUNCTION CUTOFF(RYDBERG): 25.00000
DENSITY CUTOFF(RYDBERG): (DUAL= 4.00) 100.00000
NUMBER OF PLANE WAVES FOR WAVEFUNCTION CUTOFF: 896
NUMBER OF PLANE WAVES FOR DENSITY CUTOFF: 7122
****************************************************************
*** RINFORCE| SIZE OF THE PROGRAM IS 3348/ 64456 kBYTES ***
*** FFTPRP| SIZE OF THE PROGRAM IS 3940/ 63688 kBYTES ***
READING EXTERNAL POTENTIAL FROM extpot.unfo.grid
WARNING! APPLYING FIELD IN REAL-SPACE FOR A PERIODIC SYSTEM!
*** EXTERP| SIZE OF THE PROGRAM IS 5464/ 64668 kBYTES ***
GENERATE ATOMIC BASIS SET
H SLATER ORBITALS
1S ALPHA= 1.0000 OCCUPATION= 1.00
INITIALIZATION TIME: 0.14 SECONDS
*** WFOPTS| SIZE OF THE PROGRAM IS 5680/ 66584 kBYTES ***
*** PHFAC| SIZE OF THE PROGRAM IS 5820/ 71616 kBYTES ***
*** ATOMWF| SIZE OF THE PROGRAM IS 5864/ 71660 kBYTES ***
ATRHO| CHARGE(R-SPACE): 2.000000 (G-SPACE): 2.000000
****************************************************************
* ATOMIC COORDINATES *
****************************************************************
1 H 0.000000 0.000000 -0.744500
2 H 0.000000 0.000000 0.744500
****************************************************************
CPU TIME FOR WAVEFUNCTION INITIALIZATION: 0.71 SECONDS
*** RWFOPT| SIZE OF THE PROGRAM IS 8940/ 71800 kBYTES ***
EWALD| SUM IN REAL SPACE OVER 1* 1* 1 CELLS
TOTAL INTEGRATED ELECTRONIC DENSITY
IN G-SPACE = 2.000000
IN R-SPACE = 2.000000
TOTAL INTEGRATED SPIN DENSITY 0.000000
TOTAL INTEGRATED ABSOLUTE VALUE OF SPIN DENSITY 0.000000
(K+E1+L+N+X) TOTAL ENERGY = -1.11273595 A.U.
(K) KINETIC ENERGY = 0.76040523 A.U.
(E1=A-S+R) ELECTROSTATIC ENERGY = -0.51415750 A.U.
(S) ESELF = 0.66490380 A.U.
(R) ESR = 0.14416879 A.U.
(L) LOCAL PSEUDOPOTENTIAL ENERGY = -0.77916716 A.U.
(N) N-L PSEUDOPOTENTIAL ENERGY = 0.00000000 A.U.
(X) EXCHANGE-CORRELATION ENERGY = -0.57981652 A.U.
GRADIENT CORRECTION ENERGY = -0.02150902 A.U.
NFI GEMAX CNORM ETOT DETOT TCPU
1 3.443E-02 5.104E-03 -1.112736 0.000E+00 0.30
2 6.891E-03 1.496E-03 -1.141616 -2.888E-02 0.30
3 1.972E-03 3.118E-04 -1.142881 -1.266E-03 0.29
4 2.703E-04 4.698E-05 -1.142949 -6.797E-05 0.30
5 3.479E-05 9.874E-06 -1.142953 -3.212E-06 0.30
6 6.786E-06 1.788E-06 -1.142953 -3.334E-07 0.30
RESTART INFORMATION WRITTEN ON FILE /usr/tmp/RESTART.1
*** RWFOPT| SIZE OF THE PROGRAM IS 11816/ 71800 kBYTES ***
****************************************************************
* *
* FINAL RESULTS *
* *
****************************************************************
****************************************************************
* ATOMIC COORDINATES *
****************************************************************
1 H 0.000000 0.000000 -0.744500
2 H 0.000000 0.000000 0.744500
****************************************************************
****************************************************************
ELECTRONIC GRADIENT:
MAX. COMPONENT = 6.78613E-06 NORM = 1.78815E-06
TOTAL INTEGRATED ELECTRONIC DENSITY
IN G-SPACE = 2.000000
IN R-SPACE = 2.000000
TOTAL INTEGRATED SPIN DENSITY 0.000000
TOTAL INTEGRATED ABSOLUTE VALUE OF SPIN DENSITY 0.000000
(K+E1+L+N+X) TOTAL ENERGY = -1.14295290 A.U.
(K) KINETIC ENERGY = 1.00717787 A.U.
(E1=A-S+R) ELECTROSTATIC ENERGY = -0.50622394 A.U.
(S) ESELF = 0.66490380 A.U.
(R) ESR = 0.14416879 A.U.
(L) LOCAL PSEUDOPOTENTIAL ENERGY = -0.98584094 A.U.
(N) N-L PSEUDOPOTENTIAL ENERGY = 0.00000000 A.U.
(X) EXCHANGE-CORRELATION ENERGY = -0.65806589 A.U.
GRADIENT CORRECTION ENERGY = -0.02761000 A.U.
****************************************************************
================================================================
BIG MEMORY ALLOCATIONS
SCR 423995 PSI 143748
ATWFR_EPR 100400 WORK 100400
ATWFR 100400 GNL 80320
XF 71874 YF 71874
RHOE 71874 RS2 40160
----------------------------------------------------------------
[PEAK NUMBER 92] PEAK MEMORY 1286006 = 10.3 MBytes
================================================================
****************************************************************
* *
* TIMING *
* *
****************************************************************
SUBROUTINE CALLS CPU TIME ELAPSED TIME
ATRHO 1 0.48 0.49
GCLSD 6 0.45 0.47
FWFFT 59 0.41 0.47
INVFFT 47 0.39 0.36
GRADEN 13 0.23 0.17
XCENER 7 0.12 0.11
FORMFN 1 0.11 0.11
PHASE 106 0.08 0.10
INVFFTN 14 0.08 0.06
FWFFTN 8 0.05 0.03
FFT-G/S 44 0.04 0.05
GCENER 1 0.04 0.05
VOFRHOB 7 0.04 0.06
EICALC 7 0.03 0.01
RHOOFR 6 0.03 0.03
VPSI 8 0.02 0.03
VOFRHOA 7 0.01 0.02
----------------------------------------------------------------
TOTAL TIME 2.61 2.62
****************************************************************
CPU TIME : 0 HOURS 0 MINUTES 2.65 SECONDS
ELAPSED TIME : 0 HOURS 0 MINUTES 3.19 SECONDS
*** CPMD| SIZE OF THE PROGRAM IS 6752/ 66652 kBYTES ***
PROGRAM CPMD ENDED AT: Thu Oct 26 11:36:39 2006
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