From natasa.mateljevic at yale.edu Tue Sep 3 22:28:08 2002 From: natasa.mateljevic at yale.edu (Natasa Mateljevic) Date: Tue, 3 Sep 2002 16:28:08 -0400 (EDT) Subject: [CPMD-list] cant compile Message-ID: Hi, I ran into the following problem when I tryed to compile the .3 version curie1% make pgf77 -c -fast -Mr8 -pc64 -Msignextend -Msecond_underscore ./cpmd.f -o ./cpmd.o pgf77-linux86: LICENSE MANAGER PROBLEM: Cannot connect to license server (-15,12:111 "Connection refused") make: *** [cpmd.o] Error 1 curie1% /usr/local/pgi/linux86/bin/lmgrd /usr/local/pgi/linux86/bin/lmgrd: Command not found. I had no problem compiling the .2 version, so I am not sure whats the problem here, and I need to get this working in order to use the Vanderbilt PPs. Thanks, Natasa From Ari.P.Seitsonen at iki.fi Tue Sep 3 23:54:35 2002 From: Ari.P.Seitsonen at iki.fi (Ari.P.Seitsonen at iki.fi) Date: Tue, 3 Sep 2002 23:54:35 +0200 Subject: [CPMD-list] cant compile In-Reply-To: (message from Natasa Mateljevic on Tue, 3 Sep 2002 16:28:08 -0400 (EDT)) References: Message-ID: <200209032154.g83LsZe25973@magadino.cscs.ch> Dear Natasa, > I ran into the following problem when I tryed to compile the .3 version > curie1% make > pgf77 -c -fast -Mr8 -pc64 -Msignextend -Msecond_underscore ./cpmd.f -o > ./cpmd.o > pgf77-linux86: LICENSE MANAGER PROBLEM: Cannot connect to license server > (-15,12:111 "Connection refused") > make: *** [cpmd.o] Error 1 > curie1% /usr/local/pgi/linux86/bin/lmgrd > /usr/local/pgi/linux86/bin/lmgrd: Command not found. > I had no problem compiling the .2 version, so I am not sure whats the > problem here, and I need to get this working in order to use the > Vanderbilt PPs. This is certainly a problem of your local computer system and has nothing to do with the CPMD code. Please try later again, or contact your system administrator, maybe there's a temporary problem in your license manager. Greetings, apsi -- -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=- Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/ Tel +41 1 635 44 97 / Fax +41 1 635 68 38 / GSM +41 79 719 09 35 Anschrift: Physikalisch Chemisches Institut (PCI), Universit?t Z?rich (UniZh) Indirizzo: Winterthurerstra?e 190, CH-8057 Z?rich Address: Schweiz / Svizzera / Suisse / Svizra / Switzerland From cur Wed Sep 4 08:39:50 2002 From: cur (Alessandro Curioni) Date: Wed, 4 Sep 2002 08:39:50 +0200 (MDT) Subject: [CPMD-list] Re: compilation problem on a IBM SP In-Reply-To: <3D74DAD5.2C44DF36@puc.cl> from "Ricardo Ramirez" at Sep 03, 2002 11:52:53 AM Message-ID: <200209040639.IAA14298@cpmd.org> Dear Ricardo, You have simply to locate where the lapack library is installed on your system, then modify the -L/usr/local/lib and the -llapack_pwr3 flags. In most systems you will find this under -L/usr/local/lib and -llapack. Note that the lapack library is not installed as a standard component under AIX. Regards, A. Curioni > > I am trying to compile the cpmd code on an IBM SP Blue Horizon Power3 > machine. I have used > the option Configure IBM-SP3-SMP, but I am having trouble with the > lapack libraries. I got the > following messages: > > ld: 0706-006 Cannot find or open library file: -l lapack_pwr3 > ld:open(): A file or directory in the path name does not exist. > ld: 0706-006 Cannot find or open library file: -l lapack_pwr3 > ld:open(): A file or directory in the path name does not exist. > make: 1254-004 The error code from the last command is 255. > > I wonder if somebody else has encountered such problem before. > > Thank tou for your help. > > > Ricardo Ramirez > > > > From natasa.mateljevic at yale.edu Wed Sep 4 23:51:03 2002 From: natasa.mateljevic at yale.edu (Natasa Mateljevic) Date: Wed, 4 Sep 2002 17:51:03 -0400 (EDT) Subject: [CPMD-list] cant run Vanderbilt PPs In-Reply-To: <200209032154.g83LsZe25973@magadino.cscs.ch> Message-ID: Hi, I have compiled the new version od CPMD, so that I can use the Vanderbilt PPs, and this is what part of my input file looks like (graphite + oxygen ), so I am adding what you suggested: &CPMD OPTIMIZE GEOMETRY LSD <---- STRUCTURE BONDS ANGLES DIHEDRALS &END &SYSTEM CELL VECTORS 18.57084 0.0 0.0, 9.28542 16.08282 0.0, 0.0 0.0 20.00000 CUTOFF 25.<----- TESR 4 &END &DFT FUNCTIONAL PBE <----- GC-CUTOFF 1.0D-7 &END &ATOMS *006-C-gpbe--bm.uspp NEWF BINARY <----- 0 0 0 <----- LMAX=P 32 2.32136 0.00000 0.00000 0.00000 1.34023 0.00000 5.98294 2.68046 0.00000 2.32136 5.36094 0.00000 6.96406 8.04141 0.00000 I am using the same input for oxygen but this is not working I get the following error when I do: cpmd.x surface2o ~/Vanderbilt/uspp-734/Pot > surface2o.out 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)] RATOM: ERROR WHILE READING ON UNIT 5 PROGRAM STOPS IN SUBROUTINE DETSP| I am not sure what is wrong wiht this and how I can fix it. Thanks for your advice. Natasa From Ari.P.Seitsonen at iki.fi Thu Sep 5 09:37:15 2002 From: Ari.P.Seitsonen at iki.fi (Ari.P.Seitsonen at iki.fi) Date: Thu, 5 Sep 2002 09:37:15 +0200 Subject: [CPMD-list] cant run Vanderbilt PPs In-Reply-To: (message from Natasa Mateljevic on Wed, 4 Sep 2002 17:51:03 -0400 (EDT)) References: Message-ID: <200209050737.g857bF308372@magadino.cscs.ch> Dear Natasa, > I have compiled the new version od CPMD, so that I can use the Vanderbilt > PPs, and this is what part of my input file looks like (graphite + oxygen > ), so I am adding what you suggested: > &CPMD > OPTIMIZE GEOMETRY > LSD <---- > STRUCTURE BONDS ANGLES DIHEDRALS > &END > &SYSTEM > CELL VECTORS > 18.57084 0.0 0.0, 9.28542 16.08282 0.0, 0.0 0.0 > 20.00000 > CUTOFF > 25.<----- > TESR > 4 > &END > &DFT > FUNCTIONAL PBE <----- > GC-CUTOFF > 1.0D-7 > &END > &ATOMS > *006-C-gpbe--bm.uspp NEWF BINARY <----- > 0 0 0 <----- > LMAX=P > 32 > 2.32136 0.00000 0.00000 > 0.00000 1.34023 0.00000 > 5.98294 2.68046 0.00000 > 2.32136 5.36094 0.00000 > 6.96406 8.04141 0.00000 > I am using the same input for oxygen but this is not working I get the > following error when I do: cpmd.x surface2o ~/Vanderbilt/uspp-734/Pot > > surface2o.out > 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)] > > RATOM: ERROR WHILE READING ON UNIT 5 > > PROGRAM STOPS IN SUBROUTINE DETSP| > > I am not sure what is wrong wiht this and how I can fix it. What is this line with the '0 0 0' for? It looks like too much for me, as you also specify 'LMAX=P' for the pseudo potential. Does it still stop if you remove that line? Greetings, apsi -- -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=- Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/ Tel +41 1 635 44 97 / Fax +41 1 635 68 38 / GSM +41 79 719 09 35 Anschrift: Physikalisch Chemisches Institut (PCI), Universit?t Z?rich (UniZh) Indirizzo: Winterthurerstra?e 190, CH-8057 Z?rich Address: Schweiz / Svizzera / Suisse / Svizra / Switzerland From natasa.mateljevic at yale.edu Thu Sep 5 20:41:51 2002 From: natasa.mateljevic at yale.edu (Natasa Mateljevic) Date: Thu, 5 Sep 2002 14:41:51 -0400 (EDT) Subject: [CPMD-list] cant run Vanderbilt PPs In-Reply-To: <200209050737.g857bF308372@magadino.cscs.ch> Message-ID: Hi, I still cant get thsi to work I get the following error: curie1% cpmd.x surface2o ~/Vanderbilt/uspp-734/Pot > surface2o.out PGFIO-F-219/unformatted read/unit=22/attempt to read/write past end of record. File name = /home/natasa/Vanderbilt/uspp-734/Pot/006-C-gpbe--bm.uspp unformatted, sequential access record = 7 In source file ./readvan.f, at line number 417 Natasa From natasa.mateljevic at yale.edu Thu Sep 5 21:14:19 2002 From: natasa.mateljevic at yale.edu (Natasa Mateljevic) Date: Thu, 5 Sep 2002 15:14:19 -0400 (EDT) Subject: [CPMD-list] cant run Vanderbilt PPs In-Reply-To: <200209050737.g857bF308372@magadino.cscs.ch> Message-ID: Hi, I forgot to include what my input looks like, and its not working when I take out the zeros either, Jureg told me to include the following lines: &ATOMS *006-C-gpbe--bm.uspp NEWF BINARY 32 0 0 0 2.32136 0.00000 0.00000 0.00000 1.34023 0.00000 5.98294 2.68046 0.00000 2.32136 5.36094 0.00000 Natasa From ricardo at irsamc.ups-tlse.fr Thu Sep 5 23:10:49 2002 From: ricardo at irsamc.ups-tlse.fr (JOSE LUIS RICARDO-CHAVEZ) Date: Thu, 05 Sep 2002 23:10:49 +0200 Subject: [CPMD-list] cant run Vanderbilt PPs References: Message-ID: <3D77C859.8000106@irsamc.ups-tlse.fr> Natasa Mateljevic wrote: >Hi, >I still cant get thsi to work I get the following error: >curie1% cpmd.x surface2o ~/Vanderbilt/uspp-734/Pot > surface2o.out >PGFIO-F-219/unformatted read/unit=22/attempt to read/write past end of >record. > File name = /home/natasa/Vanderbilt/uspp-734/Pot/006-C-gpbe--bm.uspp >unformatted, sequential access record = 7 > In source file ./readvan.f, at line number 417 >Natasa > >_______________________________________________ >CPMD-list mailing list >CPMD-list at cpmd.org >http://www.cpmd.org/mailman/listinfo/cpmd-list > > > Dear Natasa the error message means that either the file /home/natasa/Vanderbilt/uspp-734/Pot/006-C-gpbe--bm.uspp does not exist or it is not the correct one. Unless you changed the name and the location of the pseudopotential files they should be /home/natasa/Vanderbilt/uspp-734/Pot/006-C-gpbe--bm/c_ps.uspp and /home/natasa/Vanderbilt/uspp-734/Pot/008-O/008-O-gpbe--bm/o_ps.uspp Regards, - Jose Luis -- Jose Luis RICARDO-CHAVEZ Tel. +33-5-61-55-68-33 Laboratoire de Physique Quantique Fax +33-5-61-55-60-65 Universite Paul Sabatier 118 route de Narbonne F-31062 Toulouse, France e-mail: ricardo at irsamc1.ups-tlse.fr From fparnold at chem.northwestern.edu Thu Sep 5 23:57:36 2002 From: fparnold at chem.northwestern.edu (Fred P. Arnold) Date: Thu, 5 Sep 2002 16:57:36 -0500 (CDT) Subject: [CPMD-list] Extra channels in Vanderbilt PP Message-ID: Hello, In small molecule calculations, it is common to use basis sets that are at least 'double zeta', i.e. two functions per l channel, and often augmented by a polarization function (higher l value). So, when generating PPs, do you follow the same policy as you would with gaussian or slater type orbitals, or do you only put in channels for the occupied space, and then increase the plane-wave cutoff? I've been having problems with convergence properties of the USPPs within cpmd3.5.3, and was therefore curious if a smaller potential would help. -Fred Frederick P. Arnold, Jr. NUIT, Northwestern U. f-arnold at northwestern.edu From cakmak at gazi.edu.tr Fri Sep 6 09:38:12 2002 From: cakmak at gazi.edu.tr (Mehmet Cakmak) Date: Fri, 06 Sep 2002 09:38:12 EEST Subject: [CPMD-list] Ag lat_par Message-ID: Dear All, I am having a problem to calculate the lattice parameter of Ag. Has anybody succesfully calculated the Ag lattice parameter using uspp? Second question is about the k points problem which is I am not able to put kpoints in the input file when I want to use the Vanderblit uspp. Any idea about it? thanks -mehmet From eyvaz_isaev at yahoo.com Fri Sep 6 11:32:32 2002 From: eyvaz_isaev at yahoo.com (Eyvaz Isaev) Date: Fri, 6 Sep 2002 02:32:32 -0700 (PDT) Subject: [CPMD-list] Ag lat_par In-Reply-To: Message-ID: <20020906093232.66106.qmail@web40007.mail.yahoo.com> Dear Mehmet, According to recent Ari's mail Vanderbilt+k-points combination is not (yet?) allowed. Please try increase cutoff energy in order to have converged results. Regards, Eyvaz Theoretical Physics Department Moscow Steel and Alloys Institute --- Mehmet Cakmak wrote: > > Dear All, > > I am having a problem to calculate > the lattice parameter of Ag. > Has anybody succesfully calculated the Ag > lattice parameter using uspp? > > Second question is about the k points problem which > is I am not able to put kpoints in the input file > when I want to use the Vanderblit uspp. Any idea > about it? > > thanks > -mehmet > > _______________________________________________ > CPMD-list mailing list > CPMD-list at cpmd.org > http://www.cpmd.org/mailman/listinfo/cpmd-list __________________________________________________ Do You Yahoo!? Yahoo! Finance - Get real-time stock quotes http://finance.yahoo.com From Ari.P.Seitsonen at iki.fi Fri Sep 6 11:51:49 2002 From: Ari.P.Seitsonen at iki.fi (Ari.P.Seitsonen at iki.fi) Date: Fri, 6 Sep 2002 11:51:49 +0200 Subject: [CPMD-list] Ag lat_par In-Reply-To: (message from Mehmet Cakmak on Fri, 06 Sep 2002 09:38:12 EEST) References: Message-ID: <200209060951.g869pnW24630@magadino.cscs.ch> Dear Mehmet, > I am having a problem to calculate > the lattice parameter of Ag. > Has anybody succesfully calculated the Ag > lattice parameter using uspp? What is your problem, the convergence? > Second question is about the k points problem which > is I am not able to put kpoints in the input file > when I want to use the Vanderblit uspp. Any idea about it? The Vanderbilt part does not work with k points, i.e. it is not fully implemented. Greetings, apsi -- -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=- Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/ Tel +41 1 635 44 97 / Fax +41 1 635 68 38 / GSM +41 79 719 09 35 Anschrift: Physikalisch Chemisches Institut (PCI), Universit?t Z?rich (UniZh) Indirizzo: Winterthurerstra?e 190, CH-8057 Z?rich Address: Schweiz / Svizzera / Suisse / Svizra / Switzerland From cakmak at gazi.edu.tr Fri Sep 6 12:41:17 2002 From: cakmak at gazi.edu.tr (Mehmet Cakmak) Date: Fri, 06 Sep 2002 12:41:17 EEST Subject: [CPMD-list] Ag lat_par Message-ID: The energies (using the difference lattice parameter for Ag) are fluctuating. I mean I cannot see the parabolic behaviour of energy versus lat par. Do you have any input file using uspp for Ag to calculate the lattice parameter? thank you -mehmet On 06 Sep 2002 12:56 EEST you wrote: > > Dear Mehmet, > > > I am having a problem to calculate > > the lattice parameter of Ag. > > Has anybody succesfully calculated the Ag > > lattice parameter using uspp? > > What is your problem, the convergence? > > > Second question is about the k points problem which > > is I am not able to put kpoints in the input file > > when I want to use the Vanderblit uspp. Any idea about it? > > The Vanderbilt part does not work with k points, i.e. it is not fully > implemented. > > Greetings, > > apsi > > -- > -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=- > Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/ > Tel 41 1 635 44 97 / Fax 41 1 635 68 38 / GSM 41 79 719 09 35 > Anschrift: Physikalisch Chemisches Institut (PCI), Universit?t Z?rich (UniZh) > Indirizzo: Winterthurerstra?e 190, CH-8057 Z?rich > Address: Schweiz / Svizzera / Suisse / Svizra / Switzerland From Ari.P.Seitsonen at iki.fi Sun Sep 8 12:12:46 2002 From: Ari.P.Seitsonen at iki.fi (Ari.P.Seitsonen at iki.fi) Date: Sun, 8 Sep 2002 12:12:46 +0200 Subject: [CPMD-list] Ag lat_par In-Reply-To: (message from Mehmet Cakmak on Fri, 06 Sep 2002 12:41:17 EEST) References: Message-ID: <200209081012.g88ACk028044@magadino.cscs.ch> Dear Mehmet, > The energies (using the difference lattice parameter for Ag) > are fluctuating. I mean I cannot see the parabolic behaviour > of energy versus lat par. Do you at least see a minimum close to the experimental lattice constant? How many atoms do you have in your unit cell (if you can only use Gamma point, you need plenty of atoms, which, unfortunately, causes problems in the convergence, one has to switch to the free energy functional, if it works with the Vdb pseudos, ...) Greetings, apsi > > On 06 Sep 2002 12:56 EEST you wrote: > > > > > Dear Mehmet, > > > > > I am having a problem to calculate > > > the lattice parameter of Ag. > > > Has anybody succesfully calculated the Ag > > > lattice parameter using uspp? > > > > What is your problem, the convergence? > > > > > Second question is about the k points problem which > > > is I am not able to put kpoints in the input file > > > when I want to use the Vanderblit uspp. Any idea about it? > > > > The Vanderbilt part does not work with k points, i.e. it is not fully > > implemented. > > > > Greetings, > > > > apsi > > > > -- > > -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=- > > Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/ > > Tel 41 1 635 44 97 / Fax 41 1 635 68 38 / GSM 41 79 719 09 35 > > Anschrift: Physikalisch Chemisches Institut (PCI), Universit?t Z?rich (UniZh) > > Indirizzo: Winterthurerstra?e 190, CH-8057 Z?rich > > Address: Schweiz / Svizzera / Suisse / Svizra / Switzerland > > _______________________________________________ > CPMD-list mailing list > CPMD-list at cpmd.org > http://www.cpmd.org/mailman/listinfo/cpmd-list > -- -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=- Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/ Tel +41 1 635 44 97 / Fax +41 1 635 68 38 / GSM +41 79 719 09 35 Anschrift: Physikalisch Chemisches Institut (PCI), Universit?t Z?rich (UniZh) Indirizzo: Winterthurerstra?e 190, CH-8057 Z?rich Address: Schweiz / Svizzera / Suisse / Svizra / Switzerland From cakmak at gazi.edu.tr Sun Sep 8 13:05:33 2002 From: cakmak at gazi.edu.tr (Mehmet Cakmak) Date: Sun, 08 Sep 2002 13:05:33 EEST Subject: [CPMD-list] Ag lat_par Message-ID: Thank you for your explanations. Yes, exactly I can see the minimum near to the experimental lattice constant when I make bulk calculation for Ag. Can I use cpmd uspp for the *Ag surface* within only gamma point? I mean the accuracy could be trustable for such metal surfaces? > > Dear Mehmet, > > > The energies (using the difference lattice parameter for Ag) > > are fluctuating. I mean I cannot see the parabolic behaviour > > of energy versus lat par. > > Do you at least see a minimum close to the experimental lattice > constant? How many atoms do you have in your unit cell (if you > can only use Gamma point, you need plenty of atoms, which, > unfortunately, causes problems in the convergence, one has to switch > to the free energy functional, if it works with the Vdb pseudos, ...) > > Greetings, > > apsi > > > > > On 06 Sep 2002 12:56 EEST you wrote: > > > > > > > > Dear Mehmet, > > > > > > > I am having a problem to calculate > > > > the lattice parameter of Ag. > > > > Has anybody succesfully calculated the Ag > > > > lattice parameter using uspp? > > > > > > What is your problem, the convergence? > > > > > > > Second question is about the k points problem which > > > > is I am not able to put kpoints in the input file > > > > when I want to use the Vanderblit uspp. Any idea about it? > > > > > > The Vanderbilt part does not work with k points, i.e. it is not fully > > > implemented. > > > > > > Greetings, > > > > > > apsi > > > > > > -- > > > -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=- > > > Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/ > > > Tel 41 1 635 44 97 / Fax 41 1 635 68 38 / GSM 41 79 719 09 35 > > > Anschrift: Physikalisch Chemisches Institut (PCI), Universit?t Z?rich (UniZh) > > > Indirizzo: Winterthurerstra?e 190, CH-8057 Z?rich > > > Address: Schweiz / Svizzera / Suisse / Svizra / Switzerland > > > > _______________________________________________ > > CPMD-list mailing list > > CPMD-list at cpmd.org > > http://www.cpmd.org/mailman/listinfo/cpmd-list > > > > -- > -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=- > Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/ > Tel 41 1 635 44 97 / Fax 41 1 635 68 38 / GSM 41 79 719 09 35 > Anschrift: Physikalisch Chemisches Institut (PCI), Universit?t Z?rich (UniZh) > Indirizzo: Winterthurerstra?e 190, CH-8057 Z?rich > Address: Schweiz / Svizzera / Suisse / Svizra / Switzerland From psy at postech.ac.kr Tue Sep 10 05:01:58 2002 From: psy at postech.ac.kr (Jung Mee Park) Date: Tue, 10 Sep 2002 12:01:58 +0900 Subject: [CPMD-list] Ultrasoft Vanderbilt PP for Ag Message-ID: <3D7D60A6.28F0496B@postech.ac.kr> Dear all, I am looking for USPP for Ag atom with PBE functional. In the library of Vanderbilts PP's website, there is no available PP for Ag. I have found that one of cpmd-list members is using USPP for Ag. Is there anybody who generated/collected that PP? Where can I find that? Thanks, Jung Mee, ------------------------------------------------ Jung Mee Park, Department of Chemistry, Pohang University of Science and Technology, San 31, Hyojadong, Namgu, Pohang 790-784, Korea Tel: +82-54-279-2785 Fax: +82-54-279-8137 E-mail: psy at postech.ac.kr From hutter at pci.unizh.ch Tue Sep 10 10:08:34 2002 From: hutter at pci.unizh.ch (Juerg Hutter) Date: Tue, 10 Sep 2002 10:08:34 +0200 (MEST) Subject: [CPMD-list] Re: Problems with Vanderbilt PPs for Fe, Cu, Y etc In-Reply-To: Message-ID: On Mon, 9 Sep 2002, Fernando Alvarez Ramirez wrote: > > Hi Juerg > > I am trying to run the CPMD code using Vanderbilt pseudopotentials for Cu. > I have down loaded the home page Vanderbilt pseudopotential generator > uspp-734-2.tgz from his webpage > > http://www.physics.rutgers.edu/~dhv/uspp/ > > Some pseudopotentials work without problems like Si, C, O, etc, but I > have problems when I use other pseudopotential like Fe, Cu etc. > > I have put the typical input line > > *fe_ps.uspp NEWF BINARY TPSEU > LMAX=D > > but the program gives me the next outlines > > !!! ERROR !!! AP(ILP,IL,IK) = 28.03090******* 1 6 9 > > PROGRAM STOPS IN SUBROUTINE AAINIT| [PROC= 0] > > Do you know how to solve this problem? > > > thaks in advance > > > Fernando Alvarez Ramirez > Hi This most likely related to one of the restrictions of the implementation of USPP's in CPMD. 1) maximum L is d, no f functions possible 2) all L channels need the same number of projectors 3) the channels are given by the PP program, they can not be changed in the CPMD input, i.e. LMAX=D doesn't have any effect. Last possibility: your USPP has only s,p,d channels and 2 channels each, then this might be a new bug in CPMD. Please reply to the mailing list thank you Juerg From Veronique.VanSpeybroeck at rug.ac.be Tue Sep 10 11:41:06 2002 From: Veronique.VanSpeybroeck at rug.ac.be (Veronique Van Speybroeck) Date: Tue, 10 Sep 2002 11:41:06 +0200 (MEST) Subject: [CPMD-list] Re: Problems with Vanderbilt PPs for Fe, Cu, Y etc In-Reply-To: Message-ID: On Tue, 10 Sep 2002, Juerg Hutter wrote: > > On Mon, 9 Sep 2002, Fernando Alvarez Ramirez wrote: > > > > > Hi Juerg > > > > I am trying to run the CPMD code using Vanderbilt pseudopotentials for Cu. > > I have down loaded the home page Vanderbilt pseudopotential generator > > uspp-734-2.tgz from his webpage > > > > http://www.physics.rutgers.edu/~dhv/uspp/ > > > > Some pseudopotentials work without problems like Si, C, O, etc, but I > > have problems when I use other pseudopotential like Fe, Cu etc. > > > > I have put the typical input line > > > > *fe_ps.uspp NEWF BINARY TPSEU > > LMAX=D > > > > but the program gives me the next outlines > > > > !!! ERROR !!! AP(ILP,IL,IK) = 28.03090******* 1 6 9 > > > > PROGRAM STOPS IN SUBROUTINE AAINIT| [PROC= 0] > > > > Do you know how to solve this problem? > > > > > > thaks in advance > > > > > > Fernando Alvarez Ramirez > > > Hi > > This most likely related to one of the restrictions of the > implementation of USPP's in CPMD. > > 1) maximum L is d, no f functions possible > 2) all L channels need the same number of projectors > 3) the channels are given by the PP program, they can not > be changed in the CPMD input, i.e. LMAX=D doesn't have > any effect. > > Last possibility: your USPP has only s,p,d channels and 2 channels > each, then this might be a new bug in CPMD. > > Please reply to the mailing list > > thank you > > Juerg Hi, I experience a similar problem with a Rh pseudopotential. I have a typical input line of the form : &ATOMS *../../Rh_VDB_U BINARY NEWF LMAX=D 1 2.32027 -0.02273 0.00629 &END as the output I get : !!! ERROR !!! AP(ILP,IL,IK) = 6.27358-7.03724 1 4 9 PROGRAM STOPS IN SUBROUTINE AAINIT| The Rh pseudopotential was generated with LMAX=D. Can I solve this problem, or is it not possible to treat atoms with D functions in the current version of the CPMD code? Thanks 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 Magali.BENOIT at LDV.univ-montp2.fr Tue Sep 10 11:59:04 2002 From: Magali.BENOIT at LDV.univ-montp2.fr (Magali BENOIT) Date: Tue, 10 Sep 2002 11:59:04 +0200 Subject: [CPMD-list] Compilation on IBM-SP4 Message-ID: <200209100959.LAA03155@ares.ldv.univ-montp2.fr> Dear all, I am having problems with the compilation of CPMD on the IBM-SP4 platform. I tried all the configurations proposed on the cpmd-list but it still doesn't work. Here is the makefile: ------------------------------------------------------------------------------- - SRC = . DEST = . BIN = . #QMMM_FLAGS = -D__QMECHCOUPL #QMMM_LIBS = -L. -lmm FFLAGS = -O3 -qmaxmem=32768 -qarch=pwr4 -qtune=pwr4 -q64 LFLAGS = -lessl \ -bbinder:/usr/lib/bind -bmaxdata:0x40000000 -qarch=pwr4 $(QMMM_LIBS) CFLAGS = -O3 -qarch=pwr4 -qtune=pwr4 -q64 CPP = /usr/ccs/lib/cpp -P CPPFLAGS = -D__IBM -DESSL -DPOINTER8 -DPARALLEL -DMP_LIBRARY=__MPI -DFFT_ESSL CC = cc FC = mpxlf_r -c LD = mpxlf_r AR = /usr/bin/ar NODE = $(SCALAPACK_I4S4D8) ------------------------------------------------------------------------------- - And here are the warnings I get when I run the compilation: "system.h", line 77.6: 1520-035 (I) The common block size will increase in 64-bit mode because it contains at least one integer pointer. "system.h", line 184.6: 1520-035 (I) The common block size will increase in 64-bit mode because it contains at least one integer pointer. .... "shop.inc", line 5.6: 1520-035 (I) The common block size will increase in 64-bit mode because it contains at least one integer pointer. "./control.f", 1514-008 (W) Variable ip_zxmat is misaligned. This may affect the efficiency of the code. "./control.f", 1514-008 (W) Variable ip_catom is misaligned. This may affect the efficiency of the code. "./control.f", 1514-008 (W) Variable ip_pxpar is misaligned. This may affect the efficiency of the code. ... and so on for all the pointers. Does anyone know how I can solve this problem ? Thanks in advance, Magali -- ___________________________________________________________________ Dr. Magali BENOIT magali.benoit at ldv.univ-montp2.fr Laboratoire des Verres, cc69 Universite Montpellier II **NEW** Tel :+33 (0)4 67 14 34 53 34095 Montpellier Cedex 05 Fax :+33 (0)4 67 14 34 98 FRANCE ___________________________________________________________________ From cur at zurich.ibm.com Tue Sep 10 12:21:56 2002 From: cur at zurich.ibm.com (Alessandro Curioni) Date: Tue, 10 Sep 2002 12:21:56 +0200 Subject: [CPMD-list] Compilation on IBM-SP4 Message-ID: Magali, your Makefile looks strange. -1) you need the LAPACK ; you don't solve the fact of having missing lapack with the -DESSL flag . One solution is to have -DLAPACK -DFFT_ESSL , and link thelapack in the following way - lessl -llapack -lessl. Or better, retrieve the cci libraries from the ACTC ibm site (www. research.ibm.com/actc) and link in the following way -lcci -llapack -lessl -2): if you want to poduce a 64bit code you have to link a 64bit lapack - 3): the only reason to produce 64bit executables is to be able to run exe files that require more than 4GB of memory allocation (the 64bit it is indeed slower than the 32bit): so if you need that you should increase bmaxdata: -bmaxdata:0x80000000 As I wrote in a previous e-mail, full support for the PWR4 will be included in the next version of CPMD, with around 40% increased performance. 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 Magali BENOIT cc: Sent by: cpmd-list- Subject: [CPMD-list] Compilation on IBM-SP4 admin at cpmd.org 09/10/2002 11:59 AM Dear all, I am having problems with the compilation of CPMD on the IBM-SP4 platform. I tried all the configurations proposed on the cpmd-list but it still doesn't work. Here is the makefile: ------------------------------------------------------------------------------- - SRC = . DEST = . BIN = . #QMMM_FLAGS = -D__QMECHCOUPL #QMMM_LIBS = -L. -lmm FFLAGS = -O3 -qmaxmem=32768 -qarch=pwr4 -qtune=pwr4 -q64 LFLAGS = -lessl \ -bbinder:/usr/lib/bind -bmaxdata:0x40000000 -qarch=pwr4 $(QMMM_LIBS) CFLAGS = -O3 -qarch=pwr4 -qtune=pwr4 -q64 CPP = /usr/ccs/lib/cpp -P CPPFLAGS = -D__IBM -DESSL -DPOINTER8 -DPARALLEL -DMP_LIBRARY=__MPI - DFFT_ESSL CC = cc FC = mpxlf_r -c LD = mpxlf_r AR = /usr/bin/ar NODE = $(SCALAPACK_I4S4D8) ------------------------------------------------------------------------------- - And here are the warnings I get when I run the compilation: "system.h", line 77.6: 1520-035 (I) The common block size will increase in 64-bit mode because it contains at least one integer pointer. "system.h", line 184.6: 1520-035 (I) The common block size will increase in 64-bit mode because it contains at least one integer pointer. .... "shop.inc", line 5.6: 1520-035 (I) The common block size will increase in 64-bit mode because it contains at least one integer pointer. "./control.f", 1514-008 (W) Variable ip_zxmat is misaligned. This may affect the efficiency of the code. "./control.f", 1514-008 (W) Variable ip_catom is misaligned. This may affect the efficiency of the code. "./control.f", 1514-008 (W) Variable ip_pxpar is misaligned. This may affect the efficiency of the code. ... and so on for all the pointers. Does anyone know how I can solve this problem ? Thanks in advance, Magali -- ___________________________________________________________________ Dr. Magali BENOIT magali.benoit at ldv.univ-montp2.fr Laboratoire des Verres, cc69 Universite Montpellier II **NEW** Tel :+33 (0)4 67 14 34 53 34095 Montpellier Cedex 05 Fax :+33 (0)4 67 14 34 98 FRANCE ___________________________________________________________________ _______________________________________________ CPMD-list mailing list CPMD-list at cpmd.org http://www.cpmd.org/mailman/listinfo/cpmd-list -------------- next part -------------- An HTML attachment was scrubbed... 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Name: pic03264.gif Type: image/gif Size: 1255 bytes Desc: not available Url : http://cpmd.org/pipermail/cpmd-list/attachments/20020910/559f9f04/attachment-0002.gif From hutter at pci.unizh.ch Tue Sep 10 13:22:45 2002 From: hutter at pci.unizh.ch (Juerg Hutter) Date: Tue, 10 Sep 2002 13:22:45 +0200 (MEST) Subject: [CPMD-list] Re: Problems with Vanderbilt PPs for Fe, Cu, Y etc In-Reply-To: Message-ID: 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 ---------------------------------------------------------- From Veronique.VanSpeybroeck at rug.ac.be Tue Sep 10 13:44:40 2002 From: Veronique.VanSpeybroeck at rug.ac.be (Veronique Van Speybroeck) Date: Tue, 10 Sep 2002 13:44:40 +0200 (MEST) Subject: [CPMD-list] Re: Problems with Vanderbilt PPs for Fe, Cu, Y etc In-Reply-To: Message-ID: Hi my pseudopotential report looks like this (there are differences) ============================================================ | pseudopotential report: version 3.0.0 date 0- 0- 0 | ------------------------------------------------------------ | rhodium ceperley-alder exchange-corr | | z = 45.00 zv = 17.00 exfact = 0.00000 | | etot =-221.70208 | | index orbital occupation energy | | 1 400 2.00 -5.65 | | 2 410 6.00 -3.61 | | 3 420 8.00 -0.48 | | 4 500 1.00 -0.31 | | keyps = 3 ifpcor = 0 rinner = 1.3000 | | new generation scheme: | | nbeta = 6 kkbeta = 475 rcloc = 1.9000 | | ibeta l epsilon rcut iptype | | 1 0 -5.65 2.00 * | | 2 0 -0.31 2.00 * | | 3 1 -3.61 2.00 * | | 4 1 -5.65 2.00 * | | 5 2 -0.48 2.00 * | | 6 2 -5.65 2.00 * | | lloc =-1 eloc = 0.000 | | ifqopt = 0 nqf = 3 qtryc = 10.000 | | all electron calculation used schroedinger equation | | ************logarithmic mesh************ | ===================================================== regards 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 Tue, 10 Sep 2002, Juerg Hutter wrote: > 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 > ---------------------------------------------------------- > > > > From hutter at pci.unizh.ch Tue Sep 10 13:54:47 2002 From: hutter at pci.unizh.ch (Juerg Hutter) Date: Tue, 10 Sep 2002 13:54:47 +0200 (MEST) Subject: [CPMD-list] Re: Problems with Vanderbilt PPs for Fe, Cu, Y etc In-Reply-To: Message-ID: Hi The current version of the USPP atomic code is 7.3.4 . Your PP was produced with > ============================================================ > | pseudopotential report: version 3.0.0 date 0- 0- 0 | > ------------------------------------------------------------ I don't think this will work. The current version of CPMD was only tested with USPP produced by the atomic code with versions higher than 7.3.2 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 Tue, 10 Sep 2002, Veronique Van Speybroeck wrote: > > Hi my pseudopotential report looks like this (there are differences) > > ============================================================ > | pseudopotential report: version 3.0.0 date 0- 0- 0 | > ------------------------------------------------------------ > | rhodium ceperley-alder exchange-corr | > | z = 45.00 zv = 17.00 exfact = 0.00000 | > | etot =-221.70208 | > | index orbital occupation energy | > | 1 400 2.00 -5.65 | > | 2 410 6.00 -3.61 | > | 3 420 8.00 -0.48 | > | 4 500 1.00 -0.31 | > | keyps = 3 ifpcor = 0 rinner = 1.3000 | > | new generation scheme: | > | nbeta = 6 kkbeta = 475 rcloc = 1.9000 | > | ibeta l epsilon rcut iptype | > | 1 0 -5.65 2.00 * | > | 2 0 -0.31 2.00 * | > | 3 1 -3.61 2.00 * | > | 4 1 -5.65 2.00 * | > | 5 2 -0.48 2.00 * | > | 6 2 -5.65 2.00 * | > | lloc =-1 eloc = 0.000 | > | ifqopt = 0 nqf = 3 qtryc = 10.000 | > | all electron calculation used schroedinger equation | > | ************logarithmic mesh************ | > ===================================================== > > regards > > 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 Tue, 10 Sep 2002, Juerg Hutter wrote: > > > 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 > > ---------------------------------------------------------- > > > > > > > > > > From Veronique.VanSpeybroeck at rug.ac.be Tue Sep 10 13:59:48 2002 From: Veronique.VanSpeybroeck at rug.ac.be (Veronique Van Speybroeck) Date: Tue, 10 Sep 2002 13:59:48 +0200 (MEST) Subject: [CPMD-list] Re: Problems with Vanderbilt PPs for Fe, Cu, Y etc In-Reply-To: Message-ID: Hi again, All the other USPP I use are generated with this early version, and they seem to work (f.e. N,O,C,..), the only problem occurs with Rh. Do you think it is save to user the USPP for the atoms for which it works or should I regenerate the PP's with the newer version. Regards veronique On Tue, 10 Sep 2002, Juerg Hutter wrote: > Hi > > The current version of the USPP atomic code is 7.3.4 . > Your PP was produced with > > ============================================================ > > | pseudopotential report: version 3.0.0 date 0- 0- 0 | > > ------------------------------------------------------------ > > I don't think this will work. The current version of CPMD > was only tested with USPP produced by the atomic code > with versions higher than 7.3.2 > > 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 Tue, 10 Sep 2002, Veronique Van Speybroeck wrote: > > > > > Hi my pseudopotential report looks like this (there are differences) > > > > ============================================================ > > | pseudopotential report: version 3.0.0 date 0- 0- 0 | > > ------------------------------------------------------------ > > | rhodium ceperley-alder exchange-corr | > > | z = 45.00 zv = 17.00 exfact = 0.00000 | > > | etot =-221.70208 | > > | index orbital occupation energy | > > | 1 400 2.00 -5.65 | > > | 2 410 6.00 -3.61 | > > | 3 420 8.00 -0.48 | > > | 4 500 1.00 -0.31 | > > | keyps = 3 ifpcor = 0 rinner = 1.3000 | > > | new generation scheme: | > > | nbeta = 6 kkbeta = 475 rcloc = 1.9000 | > > | ibeta l epsilon rcut iptype | > > | 1 0 -5.65 2.00 * | > > | 2 0 -0.31 2.00 * | > > | 3 1 -3.61 2.00 * | > > | 4 1 -5.65 2.00 * | > > | 5 2 -0.48 2.00 * | > > | 6 2 -5.65 2.00 * | > > | lloc =-1 eloc = 0.000 | > > | ifqopt = 0 nqf = 3 qtryc = 10.000 | > > | all electron calculation used schroedinger equation | > > | ************logarithmic mesh************ | > > ===================================================== > > > > regards > > > > 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 Tue, 10 Sep 2002, Juerg Hutter wrote: > > > > > 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 > > > ---------------------------------------------------------- > > > > > > > > > > > > > > > > > > From hutter at pci.unizh.ch Tue Sep 10 14:10:57 2002 From: hutter at pci.unizh.ch (Juerg Hutter) Date: Tue, 10 Sep 2002 14:10:57 +0200 (MEST) Subject: [CPMD-list] Re: Problems with Vanderbilt PPs for Fe, Cu, Y etc In-Reply-To: Message-ID: Hi I would suggest to use the PP generated with the new version of the atomic code. In addition I would use the parameters from the USPP library provided with the code. These PP are tested and comparison to others is easier. 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 Tue, 10 Sep 2002, Veronique Van Speybroeck wrote: > > Hi again, > > All the other USPP I use are generated with this early version, and they > seem to work (f.e. N,O,C,..), the only problem occurs with Rh. > Do you think it is save to user the USPP for the atoms for which it works > or should I regenerate the PP's with the newer version. > > Regards > > veronique > > > On Tue, 10 Sep 2002, Juerg Hutter wrote: > > > Hi > > > > The current version of the USPP atomic code is 7.3.4 . > > Your PP was produced with > > > ============================================================ > > > | pseudopotential report: version 3.0.0 date 0- 0- 0 | > > > ------------------------------------------------------------ > > > > I don't think this will work. The current version of CPMD > > was only tested with USPP produced by the atomic code > > with versions higher than 7.3.2 > > > > 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 Tue, 10 Sep 2002, Veronique Van Speybroeck wrote: > > > > > > > > Hi my pseudopotential report looks like this (there are differences) > > > > > > ============================================================ > > > | pseudopotential report: version 3.0.0 date 0- 0- 0 | > > > ------------------------------------------------------------ > > > | rhodium ceperley-alder exchange-corr | > > > | z = 45.00 zv = 17.00 exfact = 0.00000 | > > > | etot =-221.70208 | > > > | index orbital occupation energy | > > > | 1 400 2.00 -5.65 | > > > | 2 410 6.00 -3.61 | > > > | 3 420 8.00 -0.48 | > > > | 4 500 1.00 -0.31 | > > > | keyps = 3 ifpcor = 0 rinner = 1.3000 | > > > | new generation scheme: | > > > | nbeta = 6 kkbeta = 475 rcloc = 1.9000 | > > > | ibeta l epsilon rcut iptype | > > > | 1 0 -5.65 2.00 * | > > > | 2 0 -0.31 2.00 * | > > > | 3 1 -3.61 2.00 * | > > > | 4 1 -5.65 2.00 * | > > > | 5 2 -0.48 2.00 * | > > > | 6 2 -5.65 2.00 * | > > > | lloc =-1 eloc = 0.000 | > > > | ifqopt = 0 nqf = 3 qtryc = 10.000 | > > > | all electron calculation used schroedinger equation | > > > | ************logarithmic mesh************ | > > > ===================================================== > > > > > > regards > > > > > > 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 Tue, 10 Sep 2002, Juerg Hutter wrote: > > > > > > > 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 > > > > ---------------------------------------------------------- > > > > > > > > > > > > > > > > > > > > > > > > > > > > From arnaud.travert at ismra.fr Tue Sep 10 16:43:04 2002 From: arnaud.travert at ismra.fr (Arnaud Travert) Date: Tue, 10 Sep 2002 16:43:04 +0200 Subject: [CPMD-list] Re: Problems with Vanderbilt PPs for Fe, Cu, Y etc In-Reply-To: Message-ID: <000001c258d8$5ee7b960$c9655dc0@cat01> Hi, I had the same kind of errors with Vanderbilt PPs for alcali and alcali earth metals. It seems (at least in "my" case) that the error occurs when I include sp semi-core states. For example, the following PP for Ca (for which 3s,3p are semi-core states) produces the same kind of errors as reported in the previous messages. ============================================================ | pseudopotential report: version 7.3.4 date 9- 9-2002 | ------------------------------------------------------------ | calcium ceperley-alder exchange-corr | | z = 20.00 zv = 10.00 exfact = 0.00000 | | etot = -72.93096 | | index orbital occupation energy | | 1 300 2.00 -3.95 | | 2 310 6.00 -2.57 | | 3 400 1.00 -0.67 | | keyps = 3 ifpcor = 0 | | rinner = 1.20 for L= 1 | | rinner = 1.20 for L= 2 | | rinner = 1.20 for L= 3 | | rinner = 1.20 for L= 4 | | rinner = 1.20 for L= 5 | | new generation scheme: | | nbeta = 4 kkbeta = 589 rcloc = 1.4000 | | ibeta l epsilon rcut iptype | | 1 0 -3.95 1.80 0 | | 2 0 -0.67 1.80 0 | | 3 1 -2.57 1.40 2 | | 4 2 -0.30 1.80 2 | | npf = 6 ptryc = 10.000 | | lloc =-1 eloc = 0.000 | | ifqopt = 2 nqf = 6 qtryc = 10.000 | | all electron calculation used koelling-harmon equation | | ************logarithmic mesh************ | ============================================================ with the following error : !!! ERROR !!! AP(ILP,IL,IK) = 0.00000******** 13 7 7 PROGRAM STOPS IN SUBROUTINE AAINIT| [PROC= 1] !!! ERROR !!! AP(ILP,IL,IK) = 9.27067-1.21777 1 8 9 PROGRAM STOPS IN SUBROUTINE AAINIT| [PROC= 0] !!! ERROR !!! AP(ILP,IL,IK) = 0.00000******** 13 7 7 PROGRAM STOPS IN SUBROUTINE AAINIT| [PROC= 2] !!! ERROR !!! AP(ILP,IL,IK) = 0.00000******** 13 7 7 PROGRAM STOPS IN SUBROUTINE AAINIT| [PROC= 3]. On the other hand, the Following PP (no semi-core state) works fine (at least with no error !!!) : ============================================================ | pseudopotential report: version 7.3.4 date 7-30-2002 | ------------------------------------------------------------ | Calcium ceperley-alder exchange-corr | | z = 20.00 zv = 2.00 exfact = 0.00000 | | etot = -1.32226 | | index orbital occupation energy | | 1 400 2.00 -0.28 | | keyps = 3 ifpcor = 0 | | rinner = 0.60 for L= 1 | | new generation scheme: | | nbeta = 1 kkbeta = 691 rcloc = 1.8000 | | ibeta l epsilon rcut iptype | | 1 0 -0.28 1.80 2 | | npf = 8 ptryc = 10.000 | | lloc =-1 eloc = 0.000 | | ifqopt = 2 nqf = 8 qtryc = 10.000 | | all electron calculation used koelling-harmon equation | | ************logarithmic mesh************ | ============================================================ Hence, my question is : does CPMD handle semi-core states with Vanderbilt PPs ? or am I completely wrong ? (I am new in using CPMD) regards, Arnaud. From hutter at pci.unizh.ch Tue Sep 10 17:46:32 2002 From: hutter at pci.unizh.ch (Juerg Hutter) Date: Tue, 10 Sep 2002 17:46:32 +0200 (MEST) Subject: [CPMD-list] Re: Problems with Vanderbilt PPs for Fe, Cu, Y etc In-Reply-To: <000001c258d8$5ee7b960$c9655dc0@cat01> Message-ID: Hi your semi-core PP has 2 s, 1p and 1d channel, this is not allowed in CPMD. 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 Tue, 10 Sep 2002, Arnaud Travert wrote: > > Hi, > > I had the same kind of errors with Vanderbilt PPs for alcali and alcali > earth metals. > It seems (at least in "my" case) that the error occurs when I include sp > semi-core states. For example, the following PP for Ca (for which 3s,3p are > semi-core states) produces the same kind of errors as reported in the > previous messages. > > ============================================================ > | pseudopotential report: version 7.3.4 date 9- 9-2002 | > ------------------------------------------------------------ > | calcium ceperley-alder exchange-corr | > | z = 20.00 zv = 10.00 exfact = 0.00000 | > | etot = -72.93096 | > | index orbital occupation energy | > | 1 300 2.00 -3.95 | > | 2 310 6.00 -2.57 | > | 3 400 1.00 -0.67 | > | keyps = 3 ifpcor = 0 | > | rinner = 1.20 for L= 1 | > | rinner = 1.20 for L= 2 | > | rinner = 1.20 for L= 3 | > | rinner = 1.20 for L= 4 | > | rinner = 1.20 for L= 5 | > | new generation scheme: | > | nbeta = 4 kkbeta = 589 rcloc = 1.4000 | > | ibeta l epsilon rcut iptype | > | 1 0 -3.95 1.80 0 | > | 2 0 -0.67 1.80 0 | > | 3 1 -2.57 1.40 2 | > | 4 2 -0.30 1.80 2 | > | npf = 6 ptryc = 10.000 | > | lloc =-1 eloc = 0.000 | > | ifqopt = 2 nqf = 6 qtryc = 10.000 | > | all electron calculation used koelling-harmon equation | > | ************logarithmic mesh************ | > ============================================================ > > with the following error : > > > !!! ERROR !!! AP(ILP,IL,IK) = 0.00000******** 13 7 7 > > PROGRAM STOPS IN SUBROUTINE AAINIT| [PROC= 1] > !!! ERROR !!! AP(ILP,IL,IK) = 9.27067-1.21777 1 8 9 > > PROGRAM STOPS IN SUBROUTINE AAINIT| [PROC= 0] > !!! ERROR !!! AP(ILP,IL,IK) = 0.00000******** 13 7 7 > > PROGRAM STOPS IN SUBROUTINE AAINIT| [PROC= 2] > !!! ERROR !!! AP(ILP,IL,IK) = 0.00000******** 13 7 7 > > PROGRAM STOPS IN SUBROUTINE AAINIT| [PROC= 3]. > > > On the other hand, the Following PP (no semi-core state) works fine (at > least with no error !!!) : > > ============================================================ > | pseudopotential report: version 7.3.4 date 7-30-2002 | > ------------------------------------------------------------ > | Calcium ceperley-alder exchange-corr | > | z = 20.00 zv = 2.00 exfact = 0.00000 | > | etot = -1.32226 | > | index orbital occupation energy | > | 1 400 2.00 -0.28 | > | keyps = 3 ifpcor = 0 | > | rinner = 0.60 for L= 1 | > | new generation scheme: | > | nbeta = 1 kkbeta = 691 rcloc = 1.8000 | > | ibeta l epsilon rcut iptype | > | 1 0 -0.28 1.80 2 | > | npf = 8 ptryc = 10.000 | > | lloc =-1 eloc = 0.000 | > | ifqopt = 2 nqf = 8 qtryc = 10.000 | > | all electron calculation used koelling-harmon equation | > | ************logarithmic mesh************ | > ============================================================ > > Hence, my question is : does CPMD handle semi-core states with Vanderbilt > PPs ? or am I completely wrong ? (I am new in using CPMD) > > regards, > > Arnaud. > > _______________________________________________ > CPMD-list mailing list > CPMD-list at cpmd.org > http://www.cpmd.org/mailman/listinfo/cpmd-list > From Veronique.VanSpeybroeck at rug.ac.be Wed Sep 11 12:09:43 2002 From: Veronique.VanSpeybroeck at rug.ac.be (Veronique Van Speybroeck) Date: Wed, 11 Sep 2002 12:09:43 +0200 (MEST) Subject: [CPMD-list] MEMORY ALLOCATION Message-ID: Hi, I have a problem running a job that requires a large amount of memory. I get something like this : *** MEMORY| THE NEW SIZE OF THE PROGRAM IS 1876066 kBYTES *** ================================================================ BIG MEMORY ALLOCATIONS PME 100521120 C2 20104216 C0 20104216 YLMB 15729183 YF 14378114 XF 14378114 TWNL 8740960 RHOPS 8738435 VPS 8738435 QRAD 6650100 ---------------------------------------------------------------- [PEAK NUMBER 88] PEAK MEMORY 230758164 = 1846.1 MBytes ================================================================ PROGRAM STOPS IN SUBROUTINE MEMORY| ALLOCATION FAILED (GDE) Although my machine has 4GB RAM memory. How can I solve this problem? Thanks 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 axel.kohlmeyer at theochem.ruhr-uni-bochum.de Wed Sep 11 12:29:01 2002 From: axel.kohlmeyer at theochem.ruhr-uni-bochum.de (Axel Kohlmeyer) Date: Wed, 11 Sep 2002 12:29:01 +0200 Subject: [CPMD-list] MEMORY ALLOCATION In-Reply-To: Your message of "Wed, 11 Sep 2002 12:09:43 +0200." Message-ID: <200209111029.g8BAT1J25378@yello.theochem.ruhr-uni-bochum.de> >>> "VVS" == Veronique Van Speybroeck writes: VVS> Hi, VVS> I have a problem running a job that requires a large amount of memory. VVS> I get something like this : VVS> *** MEMORY| THE NEW SIZE OF THE PROGRAM IS 1876066 kBYTES *** VVS> ================================================================ VVS> BIG MEMORY ALLOCATIONS VVS> PME 100521120 C2 20104216 VVS> C0 20104216 YLMB 15729183 VVS> YF 14378114 XF 14378114 VVS> TWNL 8740960 RHOPS 8738435 VVS> VPS 8738435 QRAD 6650100 VVS> ---------------------------------------------------------------- VVS> [PEAK NUMBER 88] PEAK MEMORY 230758164 = 1846.1 MBytes VVS> ================================================================ VVS> PROGRAM STOPS IN SUBROUTINE MEMORY| ALLOCATION FAILED (GDE) VVS> Although my machine has 4GB RAM memory. How can I solve this problem? hello veronique, it would help a lot if you would tell us, _what_ type of machine you have (i.e cpu type, operating system, etc). cheers, axel. VVS> Thanks VVS> Veronique VVS> ----------------------------------------------------------------------- VVS> Dr. ir. Van Speybroeck Veronique VVS> Laboratorium voor Theoretische Fysica VVS> Universiteit Gent VVS> Proeftuinstraat 86 VVS> 9000 Gent VVS> Tel +32-9-264.65.58 GSM : +32/474/259767 VVS> Fax +32-9-264.65.60 VVS> email : veronique.vanspeybroeck at rug.ac.be VVS> http://inwfaxp2.rug.ac.be/~web/onderzoek/proj_3.html VVS> ----------------------------------------------------------------------- VVS> _______________________________________________ VVS> CPMD-list mailing list VVS> CPMD-list at cpmd.org VVS> 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 ZRLSRB at ch.ibm.com Wed Sep 11 18:42:55 2002 From: ZRLSRB at ch.ibm.com (Salomon Billeter) Date: Wed, 11 Sep 2002 12:42:55 -0400 Subject: [CPMD-list] MEMORY ALLOCATION Message-ID: Hi, this problem has more than one solution, depending on your system architecture. Although 4GB is the maximum amount of memory 32bit (unsigned) pointers can address, the space addressable within one segment is often limited to 2GB, the maximum of a signed 32bit pointer. These are possible solutions: 1) You tell the linker to limit the data segment to more than 2GB if your system supports this with 32bit pointers. The manpage of your 'ld' program should tell you how. 2) You compile CPMD for 64bit pointers if your system supports this. This will slow down your program somewhat. 3) You compile CPMD to run parallel using MPI and let two processes run on the same node. If you have one processor, this will slow down your program, but if you have more than one processor in your machine, it could even result in faster execution because much more parts of CPMD will run in parallel compared to the SMP parallelism. Best regards, Salomon -------------- next part -------------- An HTML attachment was scrubbed... URL: http://cpmd.org/pipermail/cpmd-list/attachments/20020911/dda4caf6/attachment.html From axel.kohlmeyer at theochem.ruhr-uni-bochum.de Wed Sep 11 13:00:16 2002 From: axel.kohlmeyer at theochem.ruhr-uni-bochum.de (Axel Kohlmeyer) Date: Wed, 11 Sep 2002 13:00:16 +0200 Subject: [CPMD-list] MEMORY ALLOCATION In-Reply-To: Your message of "Wed, 11 Sep 2002 12:40:34 +0200." Message-ID: <200209111100.g8BB0GV27075@yello.theochem.ruhr-uni-bochum.de> >>> "VVS" == Veronique Van Speybroeck writes: VVS> On Wed, 11 Sep 2002, Axel Kohlmeyer wrote: >> >> >>> "VVS" == Veronique Van Speybroeck writes: >> VVS> Hi, >> VVS> I have a problem running a job that requires a large amount of memory. VVS> I get something like this : VVS> *** MEMORY| THE NEW SIZE OF THE PROGRAM IS 1876066 kBYTES *** >> VVS> ================================================================ VVS> BIG MEMORY ALLOCATIONS VVS> PME 100521120 C2 20104216 VVS> C0 20104216 YLMB 15729183 VVS> YF 14378114 XF 14378114 VVS> TWNL 8740960 RHOPS 8738435 VVS> VPS 8738435 QRAD 6650100 VVS> ---------------------------------------------------------------- VVS> [PEAK NUMBER 88] PEAK MEMORY 230758164 = 1846.1 MBytes VVS> ================================================================ >> >> VVS> PROGRAM STOPS IN SUBROUTINE MEMORY| ALLOCATION FAILED (GDE) >> VVS> Although my machine has 4GB RAM memory. How can I solve this problem? >> >> hello veronique, >> >> it would help a lot if you would tell us, _what_ type of machine you >> have (i.e cpu type, operating system, etc). >> >> cheers, >> axel. >> VVS> Thanks VVS> Veronique >> VVS> VVS> ----------------------------------------------------------------------- VVS> Dr. ir. Van Speybroeck Veronique VVS> Laboratorium voor Theoretische Fysica VVS> Universiteit Gent VVS> Proeftuinstraat 86 VVS> 9000 Gent VVS> Tel +32-9-264.65.58 GSM : +32/474/259767 VVS> Fax +32-9-264.65.60 VVS> email : veronique.vanspeybroeck at rug.ac.be VVS> http://inwfaxp2.rug.ac.be/~web/onderzoek/proj_3.html VVS> ----------------------------------------------------------------------- >> VVS> _______________________________________________ VVS> CPMD-list mailing list VVS> CPMD-list at cpmd.org VVS> http://www.cpmd.org/mailman/listinfo/cpmd-list >> VVS> I have tried the calculation on an Origin 2000 SGI machine with 4 VVS> processors and 4 GB RAM memory. Operating system IRIX 6.5 VVS> I also tried the calculation on a PC with linux redhat 7.2, with 2 GB RAM VVS> memory and two processors. ok, VVS> *** MEMORY| THE NEW SIZE OF THE PROGRAM IS 1876066 kBYTES *** this means you already have successfully allocated nearly 2 gigabyte of memory and the _next_ allocation is failing. on a pc, since it is a 32-bit cpu and due to limitations of its memory management unit, you cannot (easily) have more than 2GB of (virtual) memory per process (although you may have more memory+swap in total that are used). on the SGI you have to be careful to compile cpmd in 64-bit mode. otherwise the same concerns as with the pc apply. furthermore you need an appropriate amount of swap to back up all physical memory. if you do not have enough physical swap you may get away with configuring 'virtual swap'. to explain: in it's default configuration the irix 6.x operating system _requires_ to have enough swap available to cover _all_ allocated physical memory, even for shared memory mappings so that you might under some circumstances need much more than twice the amount of physical memory as swap to simply use all the physical memory. with virtual swap you are basically 'faking' this swap, which is perfectly ok in most cases. hope this helps, axel. VVS> Regards VVS> veronique >> >> >> -- >> >> ======================================================================= >> 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. >> -- ======================================================================= 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 Ari.P.Seitsonen at iki.fi Wed Sep 11 13:23:20 2002 From: Ari.P.Seitsonen at iki.fi (Ari.P.Seitsonen at iki.fi) Date: Wed, 11 Sep 2002 13:23:20 +0200 Subject: [CPMD-list] MEMORY ALLOCATION In-Reply-To: (message from Veronique Van Speybroeck on Wed, 11 Sep 2002 12:09:43 +0200 (MEST)) References: Message-ID: <200209111123.g8BBNKe21172@magadino.cscs.ch> Hi Veronique, > I have a problem running a job that requires a large amount of memory. > I get something like this : > *** MEMORY| THE NEW SIZE OF THE PROGRAM IS 1876066 kBYTES *** > > ================================================================ > BIG MEMORY ALLOCATIONS > PME 100521120 C2 20104216 > C0 20104216 YLMB 15729183 > YF 14378114 XF 14378114 > TWNL 8740960 RHOPS 8738435 > VPS 8738435 QRAD 6650100 > ---------------------------------------------------------------- > [PEAK NUMBER 88] PEAK MEMORY 230758164 = 1846.1 MBytes > ================================================================ > > > PROGRAM STOPS IN SUBROUTINE MEMORY| ALLOCATION FAILED (GDE) > > Although my machine has 4GB RAM memory. How can I solve this problem? Which machine is it? Have you got a 64-bit compiler and operating system? Are some of the personal settings too small (e.g. 'ulimit -a')? Greetings, apsi -- -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=- Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/ Tel +41 1 635 44 97 / Fax +41 1 635 68 38 / GSM +41 79 719 09 35 Anschrift: Physikalisch Chemisches Institut (PCI), Universit?t Z?rich (UniZh) Indirizzo: Winterthurerstra?e 190, CH-8057 Z?rich Address: Schweiz / Svizzera / Suisse / Svizra / Switzerland From Veronique.VanSpeybroeck at rug.ac.be Wed Sep 11 14:04:27 2002 From: Veronique.VanSpeybroeck at rug.ac.be (Veronique Van Speybroeck) Date: Wed, 11 Sep 2002 14:04:27 +0200 (MEST) Subject: [CPMD-list] MEMORY ALLOCATION In-Reply-To: <200209111123.g8BBNKe21172@magadino.cscs.ch> Message-ID: Hi I now recompiled the program with the 64 bit compiler. The program gets somewhat further but still crashes. The last lines I get are : *** RINFORCE| THE NEW SIZE OF THE PROGRAM IS 520503 kBYTES *** *** FFTPRP| THE NEW SIZE OF THE PROGRAM IS 750567 kBYTES *** GENERATE ATOMIC BASIS SET P SLATER ORBITALS 3S ALPHA= 1.8806 OCCUPATION= 2.00 3P ALPHA= 1.6288 OCCUPATION= 3.00 N SLATER ORBITALS 2S ALPHA= 1.9237 OCCUPATION= 2.00 2P ALPHA= 1.9170 OCCUPATION= 3.00 O SLATER ORBITALS 2S ALPHA= 2.2458 OCCUPATION= 2.00 2P ALPHA= 2.2266 OCCUPATION= 4.00 C SLATER ORBITALS 2S ALPHA= 1.6083 OCCUPATION= 2.00 2P ALPHA= 1.5679 OCCUPATION= 2.00 H SLATER ORBITALS 1S ALPHA= 1.0000 OCCUPATION= 1.00 Bus error (core dumped) Thanks for all your help 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, 11 Sep 2002 Ari.P.Seitsonen at iki.fi wrote: > > Hi Veronique, > > > I have a problem running a job that requires a large amount of memory. > > I get something like this : > > *** MEMORY| THE NEW SIZE OF THE PROGRAM IS 1876066 kBYTES *** > > > > ================================================================ > > BIG MEMORY ALLOCATIONS > > PME 100521120 C2 20104216 > > C0 20104216 YLMB 15729183 > > YF 14378114 XF 14378114 > > TWNL 8740960 RHOPS 8738435 > > VPS 8738435 QRAD 6650100 > > ---------------------------------------------------------------- > > [PEAK NUMBER 88] PEAK MEMORY 230758164 = 1846.1 MBytes > > ================================================================ > > > > > > PROGRAM STOPS IN SUBROUTINE MEMORY| ALLOCATION FAILED (GDE) > > > > Although my machine has 4GB RAM memory. How can I solve this problem? > > Which machine is it? Have you got a 64-bit compiler and operating > system? Are some of the personal settings too small (e.g. 'ulimit -a')? > > Greetings, > > apsi > > -- > -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=- > Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/ > Tel +41 1 635 44 97 / Fax +41 1 635 68 38 / GSM +41 79 719 09 35 > Anschrift: Physikalisch Chemisches Institut (PCI), Universit?t Z?rich (UniZh) > Indirizzo: Winterthurerstra?e 190, CH-8057 Z?rich > Address: Schweiz / Svizzera / Suisse / Svizra / Switzerland > From ZRLSRB at ch.ibm.com Wed Sep 11 20:17:35 2002 From: ZRLSRB at ch.ibm.com (Salomon Billeter) Date: Wed, 11 Sep 2002 14:17:35 -0400 Subject: [CPMD-list] MEMORY ALLOCATION Message-ID: Hi, > Bus error (core dumped) did you define POINTER8 for the preprocessor in the 64bit case? Also, the value of IRAT is very important, but most likely correct already. Best regards, Salomon -------------- next part -------------- An HTML attachment was scrubbed... URL: http://cpmd.org/pipermail/cpmd-list/attachments/20020911/0c8facf0/attachment.html From Ari.P.Seitsonen at iki.fi Wed Sep 11 14:52:31 2002 From: Ari.P.Seitsonen at iki.fi (Ari.P.Seitsonen at iki.fi) Date: Wed, 11 Sep 2002 14:52:31 +0200 Subject: [CPMD-list] MEMORY ALLOCATION In-Reply-To: (message from Veronique Van Speybroeck on Wed, 11 Sep 2002 14:04:27 +0200 (MEST)) References: Message-ID: <200209111252.g8BCqVJ22220@magadino.cscs.ch> Hi, > Hi I now recompiled the program with the 64 bit compiler. The program > gets somewhat further but still crashes. The last lines I get are : Did you use the option '-DPOINTER8' for the preprocessor or not? And what system/compiler do you use (SGI, IBM p690, ...?)? Greetings, apsi -- -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=- Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/ Tel +41 1 635 44 97 / Fax +41 1 635 68 38 / GSM +41 79 719 09 35 Anschrift: Physikalisch Chemisches Institut (PCI), Universit?t Z?rich (UniZh) Indirizzo: Winterthurerstra?e 190, CH-8057 Z?rich Address: Schweiz / Svizzera / Suisse / Svizra / Switzerland From Veronique.VanSpeybroeck at rug.ac.be Wed Sep 11 15:03:29 2002 From: Veronique.VanSpeybroeck at rug.ac.be (Veronique Van Speybroeck) Date: Wed, 11 Sep 2002 15:03:29 +0200 (MEST) Subject: [CPMD-list] MEMORY ALLOCATION In-Reply-To: <200209111252.g8BCqVJ22220@magadino.cscs.ch> Message-ID: I used the flag -DPOINTER8 Here you see the resume of my makefile #QMMM_FLAGS = -D__QMECHCOUPL #QMMM_LIBS = -L. -lmm FFLAGS = -O3 -nocpp -r8 LFLAGS = -lcomplib.sgimath -lblas $(QMMM_LIBS) CFLAGS = -D__SGI -mips4 -64 CPP = /usr/lib/acpp -E -P CPPFLAGS = -D__SGI -DPOINTER8 -D__DERF -DFFT_DEFAULT -DLAPACK CC = cc -O3 -c FC = f90 -mips4 -64 -c LD = f90 -mips4 -64 AR = veronique On Wed, 11 Sep 2002 Ari.P.Seitsonen at iki.fi wrote: > > Hi, > > > Hi I now recompiled the program with the 64 bit compiler. The program > > gets somewhat further but still crashes. The last lines I get are : > > Did you use the option '-DPOINTER8' for the preprocessor or not? And > what system/compiler do you use (SGI, IBM p690, ...?)? > > Greetings, > > apsi > > -- > -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=- > Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/ > Tel +41 1 635 44 97 / Fax +41 1 635 68 38 / GSM +41 79 719 09 35 > Anschrift: Physikalisch Chemisches Institut (PCI), Universit?t Z?rich (UniZh) > Indirizzo: Winterthurerstra?e 190, CH-8057 Z?rich > Address: Schweiz / Svizzera / Suisse / Svizra / Switzerland > From natasa.mateljevic at yale.edu Wed Sep 11 19:53:37 2002 From: natasa.mateljevic at yale.edu (Natasa Mateljevic) Date: Wed, 11 Sep 2002 13:53:37 -0400 (EDT) Subject: [CPMD-list] Vanderbilt PPs Message-ID: Hi, I am trying to get CPMD to run using Vanderbilt PPs, and I cant get it to work no matter what I do. Here is the error I keep getting: PGFIO-F-219/unformatted read/unit=22/attempt to read/write past end of record. File name = /home/natasa/temp/uspp-734/Pot/006-C-gpbe--bm.uspp unformatted, sequential access record = 7 In source file ./readvan.f, at line number 417 I tryed formatting the file by uning the directions in README in the Utils directory of PPs but that didnt work either, so I am not sure what to do about this. Thanks for any advice, Natasa From axel.kohlmeyer at theochem.ruhr-uni-bochum.de Wed Sep 11 21:18:34 2002 From: axel.kohlmeyer at theochem.ruhr-uni-bochum.de (Axel Kohlmeyer) Date: Wed, 11 Sep 2002 21:18:34 +0200 Subject: [CPMD-list] Vanderbilt PPs In-Reply-To: Message-ID: <200209111918.g8BJIYD16543@yello.theochem.ruhr-uni-bochum.de> On Wed, 11 Sep 2002 13:53:37 -0400 (EDT) Natasa Mateljevic wrote: > Hi, > I am trying to get CPMD to run using Vanderbilt PPs, and I cant get it to > work no matter what I do. > Here is the error I keep getting: > PGFIO-F-219/unformatted read/unit=22/attempt to read/write past end of > record. > File name = /home/natasa/temp/uspp-734/Pot/006-C-gpbe--bm.uspp > unformatted, sequential access record = 7 natasa, you either have to compile your cpmd binary with -Mbyteswapio (because you are reading big-endian pseudopotential files on a little-endian platform) or get/generate little endian pseudopentential files. i think, this has been discussed several times before. please check the mailing list archives if you need a more detailed description. cheers, axel. > In source file ./readvan.f, at line number 417 > I tryed formatting the file by uning the directions in README in the Utils > directory of PPs but that didnt work either, so I am not sure what to do > about this. > Thanks for any advice, > Natasa > > _______________________________________________ > 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 Ari.P.Seitsonen at iki.fi Wed Sep 11 22:17:08 2002 From: Ari.P.Seitsonen at iki.fi (Ari.P.Seitsonen at iki.fi) Date: Wed, 11 Sep 2002 22:17:08 +0200 Subject: [CPMD-list] Vanderbilt PPs In-Reply-To: <200209111918.g8BJIYD16543@yello.theochem.ruhr-uni-bochum.de> (axel.kohlmeyer@theochem.ruhr-uni-bochum.de) References: <200209111918.g8BJIYD16543@yello.theochem.ruhr-uni-bochum.de> Message-ID: <200209112017.g8BKH8l25813@magadino.cscs.ch> Hi to all, > you either have to compile your cpmd binary with -Mbyteswapio (because you > are reading big-endian pseudopotential files on a little-endian > platform) or get/generate little endian pseudopentential files. > > i think, this has been discussed several times before. please check the > mailing list archives if you need a more detailed description. I think that this smells like a FAQ to me!! > > > In source file ./readvan.f, at line number 417 > > I tryed formatting the file by uning the directions in README in the Utils > > directory of PPs but that didnt work either, so I am not sure what to do > > about this. > > Thanks for any advice, > > Natasa > > > > _______________________________________________ > > 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. > _______________________________________________ > CPMD-list mailing list > CPMD-list at cpmd.org > http://www.cpmd.org/mailman/listinfo/cpmd-list > -- -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=- Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/ Tel +41 1 635 44 97 / Fax +41 1 635 68 38 / GSM +41 79 719 09 35 Anschrift: Physikalisch Chemisches Institut (PCI), Universit?t Z?rich (UniZh) Indirizzo: Winterthurerstra?e 190, CH-8057 Z?rich Address: Schweiz / Svizzera / Suisse / Svizra / Switzerland From natasa.mateljevic at yale.edu Wed Sep 11 22:23:05 2002 From: natasa.mateljevic at yale.edu (Natasa Mateljevic) Date: Wed, 11 Sep 2002 16:23:05 -0400 (EDT) Subject: [CPMD-list] Vanderbilt PPs In-Reply-To: <200209112017.g8BKH8l25813@magadino.cscs.ch> Message-ID: Hi, I am not sure if I am understanding you, do you mean that I have to recompile the new version and then where do I put this FLAG in the Makefile?So this problem has nothing to do with the Vanderbilt PPs, because I thought that the problem was that I had to format those, since they are unformatted. thanks, Natasa From hutter at pci.unizh.ch Thu Sep 12 08:58:30 2002 From: hutter at pci.unizh.ch (Juerg Hutter) Date: Thu, 12 Sep 2002 08:58:30 +0200 (MEST) Subject: [CPMD-list] Thanks In-Reply-To: <200209120556.HAA07608@internet-fence.zurich.ihost.com> Message-ID: Hi Xiong in my last post on the Lahey compiler I mentioned that csize.F can not be compiled correctly. I did send you a patched version. Did you use that new code? I only compiled the code for serial use, maybe the problem in my_para.F only appears with the PARALLLEL option on. What is the error message when you compile it? 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 2002 xxx 2012, ?????? wrote: > Dear apsi,Eyvaz,Juerg > Thanks for your help. I compiled the CPMD3.5.2 and CPMD3.5.3 using Lahey Fortran 95 successfully. In fact, I had not linked the proper librarys to the options. When I added lapack blas and parallel Library to my Makefile, I compiled it successfully. But now, I find a new problem, when I compile the source, I can not get the csize.o and my_para.o files, while I can find the item of the ruler to generate the two files in Makefile. I dont know what's wrong with it. In fact, when I copy the two files to my source, I can pass the compiler. > Thanks > yours > xiong > _______________________________________________ > CPMD-list mailing list > CPMD-list at cpmd.org > http://www.cpmd.org/mailman/listinfo/cpmd-list > From axel.kohlmeyer at theochem.ruhr-uni-bochum.de Thu Sep 12 12:54:58 2002 From: axel.kohlmeyer at theochem.ruhr-uni-bochum.de (Axel Kohlmeyer) Date: Thu, 12 Sep 2002 12:54:58 +0200 Subject: [CPMD-list] Vanderbilt PPs In-Reply-To: Your message of "Wed, 11 Sep 2002 16:23:05 EDT." Message-ID: <200209121054.g8CAsw814739@yello.theochem.ruhr-uni-bochum.de> >>> "NM" == Natasa Mateljevic writes: NM> Hi, NM> I am not sure if I am understanding you, do you mean that I have to NM> recompile the new version and then where do I put this FLAG in the NM> Makefile?So this problem has nothing to do with the Vanderbilt PPs, NM> because I thought that the problem was that I had to format those, since NM> they are unformatted. NM> thanks, NM> Natasa hello natasa, your problem is in fact two problems: 1.) you have misunderstood the concept of unformatted fortran i/o. 2.) you probably picked a set of pseudopotential files that does not match your computer architecture. since this seems to become a FAQ, i will try to explain this in a more general way so it can be copied into the q&a section of the cpmd-webpage. 1.) Q: what is formatted i/o? A: 'formatted' fortran i/o means that you produce human readable ascii-files. this is the normal output format. 'UNformatted' fortran i/o basically means that you write the contents of your variables to a file by directly copying the memory contents into the file (plus some information about the amount of data copied to the file). as a result you get a file that is not directly readable, but your data is stored in a very compact way. this is NO WAY related to say formatting floppies or harddrives. the downside of unformatted fortran i/o is that unformatted files are not generally readable on all platforms since they depend on the size of the integers (32-bit or 64-bit) and the order in which the variables' contents are stored in memory, the byte-order. luckily most of the current (workstation) computers use 32-bit integers and either little endian (x86, alpha) or big endian (ibm, hp, sun, sgi) byte ordering. so you generally have to deal only with the byte ordering. see 2.) 2.) Q: I am trying to get CPMD to run using Vanderbilt PPs, and I cant get it to work no matter what I do. Here is the error I keep getting: PGFIO-F-219/unformatted read/unit=22/attempt to read/write past end of record? A: vanderbilt pseudopotentials are stored in an unformatted (binary) fortran file. since unformatted fortran files are generally not exchangeable between platforms (see 1.)) you have to either: - pick the set of pseudopotential files suitable for your platform - recreate the pseudopotential files for your platform - recompile or modify your cpmd executable, so that reads (and writes) unformatted fortran files in the 'wrong' byte order. this is usually only a good idea if you have to run or distribute your jobs on machines with different byte ordering. for the pgi fortran compilers you can add the flag '-Mbyteswapio' to the definition of the FC variable in the makefile to achieve this effect. i hope this helps. cheers, axel. -- ======================================================================= 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 hutter at pci.unizh.ch Thu Sep 12 13:34:12 2002 From: hutter at pci.unizh.ch (Juerg Hutter) Date: Thu, 12 Sep 2002 13:34:12 +0200 (MEST) Subject: [CPMD-list] Re: compile In-Reply-To: <200209121114.g8CBE2nR007683@zimail1.unizh.ch> Message-ID: Hi problem 1: variable I at line 82 in file util.f is not declared. easy fix: add a line INTEGER I in that subroutine problem 2: did you use the csize.F I sent you? I have fixed this problem there. problem 3: If you want to use the parallel code with MPI you have to tell the compiler where to find the MPI include file (mpif.h) easy fix: copy it to the SOURCE directory or add the appropriate compiler directive 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 2002 xxx 2013, ?????? wrote: > Dear Juerg > Thanks for your help. I think you must hear from my last mail about the csize.F and my_para.F. Here I send you the compiler information when I compiled the cpmd-3.5.3, I think it should have some question on the util.F and util.f files. As I copy the two files from cpmd-3.5.2, the util.o can be generated, and the same information happened, just the compiler told me it can not find csize.o. hehe, as I told you the question in my last mail, when I copy the two .o files, and the question has been settled. I think you should right to patch the csize.F and use parallel lib to my_para.f. Would you please help me to settle it. Thanks. > > the information as followed > Script started on Thu Sep 12 18:54:32 2002 > ]0;yuming at localhost:~/cpmd3.5.3/SOURCE[yuming at localhost SOURCE]$ make > lf95 -c ./util.f -o ./util.o > 2018-S: "./util.f", line 82: When IMPLICIT NONE is specified, I must be declared in a type declaration statement. > Encountered 1 error, 0 warnings in file ./util.f. > lf95 -c ./csize.f -o ./csize.o > f95: Compilation abnormally ended due to SIGSEGV. > > Internal compiler error. > Please forward the code to: > Lahey Technical Support. > 865 Tahoe Blvd. > P. O. Box 6091 > Incline Village NV 89451 > Email: support at lahey.com > lf95 -c ./my_para.f -o ./my_para.o > 1431-S: "./my_para.f", line 18: Filename specified in INCLUDE line not available. > 1431-S: "./my_para.f", line 41: Filename specified in INCLUDE line not available. > 1431-S: "./my_para.f", line 115: Filename specified in INCLUDE line not available. > 2018-S: "./my_para.f", line 119: When IMPLICIT NONE is specified, MPI_COMM_WORLD must be declared in a type declaration statement. > 1431-S: "./my_para.f", line 137: Filename specified in INCLUDE line not available. > 2018-S: "./my_para.f", line 140: When IMPLICIT NONE is specified, MPI_COMM_WORLD must be declared in a type declaration statement. > 1431-S: "./my_para.f", line 174: Filename specified in INCLUDE line not available. > 2018-S: "./my_para.f", line 178: When IMPLICIT NONE is specified, MPI_COMM_WORLD must be declared in a type declaration statement. > 1431-S: "./my_para.f", line 192: Filename specified in INCLUDE line not available. > 2018-S: "./my_para.f", line 194: When IMPLICIT NONE is specified, MPI_COMM_WORLD must be declared in a type declaration statement. > 1431-S: "./my_para.f", line 209: Filename specified in INCLUDE line not available. > 2018-S: "./my_para.f", line 217: When IMPLICIT NONE is specified, MPI_BYTE must be declared in a type declaration statement. > 1431-S: "./my_para.f", line 270: Filename specified in INCLUDE line not available. > 2018-S: "./my_para.f", line 278: When IMPLICIT NONE is specified, MPI_COMM_WORLD must be declared in a type declaration statement. > 2018-S: "./my_para.f", line 278: When IMPLICIT NONE is specified, MPI_BYTE must be declared in a type declaration statement. > 1431-S: "./my_para.f", line 297: Filename specified in INCLUDE line not available. > 2018-S: "./my_para.f", line 299: When IMPLICIT NONE is specified, MPI_STATUS_SIZE must be declared in a type declaration statement. > 2038-S: "./my_para.f", line 299: MPI_STATUS_SIZE cannot be specified in a specification expression. > 2018-S: "./my_para.f", line 305: When IMPLICIT NONE is specified, MPI_COMM_WORLD must be declared in a type declaration statement. > 2018-S: "./my_para.f", line 305: When IMPLICIT NONE is specified, MPI_BYTE must be declared in a type declaration statement. > 1431-S: "./my_para.f", line 323: Filename specified in INCLUDE line not available. > 2018-S: "./my_para.f", line 327: When IMPLICIT NONE is specified, MPI_BYTE must be declared in a type declaration statement. > 1431-S: "./my_para.f", line 347: Filename specified in INCLUDE line not available. > 2018-S: "./my_para.f", line 371: When IMPLICIT NONE is specified, MPI_BYTE must be declared in a type declaration statement. > 1431-S: "./my_para.f", line 396: Filename specified in INCLUDE line not available. > 2018-S: "./my_para.f", line 413: When IMPLICIT NONE is specified, MPI_SUM must be declared in a type declaration statement. > 2018-S: "./my_para.f", line 413: When IMPLICIT NONE is specified, MPI_DOUBLE_PRECISION must be declared in a type declaration statement. > 2018-S: "./my_para.f", line 418: When IMPLICIT NONE is specified, MPI_INTEGER must be declared in a type declaration statement. > 2018-S: "./my_para.f", line 423: When IMPLICIT NONE is specified, MPI_MAX must be declared in a type declaration statement. > 2018-S: "./my_para.f", line 429: When IMPLICIT NONE is specified, MPI_MIN must be declared in a type declaration statement. > 2018-S: "./my_para.f", line 435: When IMPLICIT NONE is specified, MPI_PROD must be declared in a type declaration statement. > 1431-S: "./my_para.f", line 463: Filename specified in INCLUDE line not available. > 2018-S: "./my_para.f", line 465: When IMPLICIT NONE is specified, MPI_STATUS_SIZE must be declared in a type declaration statement. > 2038-S: "./my_para.f", line 465: MPI_STATUS_SIZE cannot be specified in a specification expression. > 2018-S: "./my_para.f", line 478: When IMPLICIT NONE is specified, MPI_BYTE must be declared in a type declaration statement. > Encountered 35 errors, 0 warnings in file ./my_para.f. > rm -f timetag.f > /lib/cpp -P -C -traditional -D__Linux -D__NOINT8 -D__PGI -DLAPACK -DFFT_DEFAULT -DPARALLEL -DMP_LIBRARY=__MPI -DMYRINET ./timetag.F ./timetag.f > lf95 -c ./timetag.f > Encountered 0 errors, 0 warnings in file ./timetag.f. > rm -f cpmd.x > if [ "." != "." ]; then ln -s ./cpmd.x cpmd.x; fi > lf95 -o ./cpmd.x timetag.o cpmd.o softex.o envir.o setcnst.o control.o control_def.o control_pri.o control_bcast.o control_test.o header.o inscan.o memory.o freem.o readsr.o timer.o ttimp.o timec.o stopgm.o util.o dftin.o sysin.o ratom.o recpnew.o ghermit.o detsp.o coninp.o prmem.o setsys.o genxc.o setsc.o numpw.o cry.o latgen.o recips.o functionals.o lsd_func.o rinit.o rinforce.o fftprp.o rggen.o formf.o rnlset.o ylmr.o glopar.o rnlin.o sort.o radin.o bessm.o ylmr2.o pbc.o ortho.o finalp.o forcep.o rhopri.o phfac.o wrener.o rrane.o ranp.o rinitwf.o mltfft.o wrgeo.o rnlsm1.o rnlsm2.o fft.o ffts.o fftsg.o forces.o lowdin.o rgs.o rgsvan.o atomwf.o atrho.o xcener.o graden.o gcener.o hesele.o noforce.o rhoofr.o vpsi.o nlforce.o rotate.o hnlmat.o ovlap.o dotp.o fnonloc.o gsize.o csize.o rscpot.o csmat.o ksmat.o vofrho.o vofrhoa.o vofrhob.o vofrhoh.o vofrhot.o initclust.o jacobi.o rnlrh.o rnlfor.o potfor.o ppener.o reigs.o geofile.o rpiiint.o eicalc.o testex.o densto.o proja.o atoms.o fitpack.o wv30.o rv30.o wr30wfn.o setbasis.o gfft.o fftchk.o nfunc.o gcxctbl.o rhoofr_c.o jacobi_c.o velocitinp.o setirec.o compress.o interp3d.o ptheory.o clinbcg.o elstpo.o exterp.o mulliken.o espchg.o atomc.o eextern.o interpt.o egointer.o fileopen.o scratch.o forcedr.o initrun.o ldos.o fnlalloc.o dqgalloc.o anneal.o ylmr3.o rnlsm.o vofrhos.o get_addr.o teststore.o loadse.o rnlsmd.o wfnio.o density_functionals.o wfopts.o rwfopt.o updwf.o odiis.o pcgrad.o gmopts.o rgmopt.o fstart.o struc.o empfor.o puttau.o constr.o rrfo.o rbfgs.o rgdiis.o sdion.o hessin.o hessout.o hessup.o dum2.o detdof.o cnstfc.o fixcom.o cnstpr.o moverho.o elf.o lsd_elf.o mdpt.o mdmain.o dynit.o shake.o rattle.o resetac.o dispp.o nosalloc.o noseinit.o nospinit.o noseng.o nosepa.o noseup.o enosmove.o pnosmove.o ekinpp.o freqs.o printave.o printp.o rekine.o rinvel.o rscvp.o rscve.o deort.o quenbo.o velupa.o velupi.o posupa.o posupi.o rortog.o rortv.o crotwf.o noscinit.o prpcnosmove.o prpcmove.o prpnosmove.o prcnosmove.o ddipo.o opeigr.o sample.o sd_wannier.o wannier n.o mdshop.o davidson.o ksdiag.o vgsortho.o hpsi.o spsi.o gsortho.o rhov1.o secdpt.o secder.o sdlinres.o sd_ii.o sd_loc2.o sd_nl2.o rnlsm_2d.o nl_res.o sd_loc.o sd_nl.o rho1ofr.o v1ofrho1.o lr_force.o opt_lr.o lr_upd.o dd_xc.o eind_ii.o eind_loc.o eind_nl.o lr_in.o lr_xcpot.o lr_ortho.o lr_pcg.o canon.o proppt.o prowfn.o dipo.o lodipo.o exdipo.o cmaos.o difrho.o conduct.o polarise.o calc_pij.o localize.o jrotation.o orbhard.o ohfd.o ohlr.o specpt.o td_dav.o td_nhdav.o lr_diag.o vhk.o gettrans.o rho1pri.o rw_linres.o td_force.o tdnlfor.o td_pcg.o orbrot.o vtd2.o stcop.o readvan.o aainit.o vdbinit.o rhov.o qvan1.o qvan2.o newd.o rnlfl.o augchg.o readvdb.o nlccset.o copot.o corec.o cofor.o nlccstr.o startpa.o loadpa.o sumfnl.o glosum.o summat.o my_para.o glomax.o glomin.o groups.o hipin.o hip.o mtin.o stress.o vlocst.o htrstr.o xcstr.o drhov.o nlsl.o nlsm1_s.o dqvan2.o dylmr.o ffsum.o qrada_s.o totstr.o putbet.o ranc.o newcell.o sdcell.o prpt.o prcpmd.o npt_md.o symmetry.o chksym.o symtrz.o multtb.o molsym.o lsfbtr.o friesner.o friesner_c.o ehpsi.o rrandd.o updrho.o anderson.o adjmu.o forces_diag.o mddiag.o extrap.o bogol.o calc_alm.o vbeta.o rhodiis.o rwswap.o frsblk.o frsblk_c.o mixing_r.o mixing_g.o broyden.o enbandpri.o rkpnt.o k290.o k290_2.o kpclean.o pi_cntl.o pi_init.o pi_mdpt.o pi_wf.o pi_md.o pi_diag.o rreadf.o repgen.o fharm.o global.o stagetrans.o pinmtrans.o getfu.o getfnm.o getgyr.o getcor.o prtgyr.o evirial.o wr_temps.o cl_init.o mdclas.o readff.o clas_force.o h0psi1_p.o v1ofrho_p.o fnonloc_p.o do_gga_p.o mddiag-interaction_p.o gndstate_p.o legendre_p.o interaction_p.o rotate_my_wannier_p.o BYLM_p.o hess_eta_p.o inr_dr.o lanc_phon_p.o dmudn_p.o hesele_p.o do_perturbation_p.o pcgrad_p.o rnlsm_p.o vpsi_p.o perturbation_p.o eigensystem_p.o phonons_p.o rwfopt_p.o d_mat_p.o updwf_p.o forces_p.o rhoofr_p.o raman_p.o opeigr_p.o nmr_p.o nmr_util_p.o nmr_chi_p.o nmr_shift_p.o nmr_current_p.o nmr_para_p.o hardness_p.o respin_p.o response_p.o kdp_diag.o kdp_prep.o kdp_rho.o kdp_stre _init.o mm_dim.o mm_qmmm_forcedr.o mm_mdmain.o mm_coninp.o mm_cpmd_add_MM_forces_f77.o mm_cpmd_esp_charges_f77.o mm_cpmd_ext_pot_f77.o sysdepend.o shmemory.o -L/usr/local/lf9560/lib -llapackmt -lblasmt -lfst --parallel -L. -lmm > ERROR -- Could not find specified object file util.o. > make: *** [cpmd.x] Error 4 > ]0;yuming at localhost:~/cpmd3.5.3/SOURCE[yuming at localhost SOURCE]$ emacst       xit > > Script done on Thu Sep 12 18:54:39 2002 > > From jarek at elrond.chem.uni.wroc.pl Sat Sep 14 01:01:32 2002 From: jarek at elrond.chem.uni.wroc.pl (jarek at elrond.chem.uni.wroc.pl) Date: Sat, 14 Sep 2002 01:01:32 +0200 (CEST) Subject: [CPMD-list] a "quality" criterion in plane-wave calculations Message-ID: Dear CPMD Users, what is your opinion on the choice of quality crierion in the plane wave computations? The cutoff energy comes to mind first, but I have seen other proposals in the literature. People have tried to keep constant the number of plane waves per electronic state or the "density", i.e. number of plane waves per unit volume. Do these parameters help when comparing e.g. systems with different numbers of electrons, or can they help with variable cell problems? I would be grateful to read your opinions. With regards, Jaroslaw Panek, PhD University of Wroclaw, Faculty of Chemistry ul. F. Joliot-Curie 14, 50-383 Wroclaw, Poland From Ari.P.Seitsonen at iki.fi Sun Sep 15 21:27:12 2002 From: Ari.P.Seitsonen at iki.fi (Ari.P.Seitsonen at iki.fi) Date: Sun, 15 Sep 2002 21:27:12 +0200 Subject: [CPMD-list] Extra channels in Vanderbilt PP In-Reply-To: (fparnold@chem.northwestern.edu) References: Message-ID: <200209151927.g8FJRCo00701@magadino.cscs.ch> Dear Fred, In case that you haven't got any reply to your answer yet... (Everyone would answer to the list, wouldn't one?!?!) > In small molecule calculations, it is common to use basis sets that are at > least 'double zeta', i.e. two functions per l channel, and often augmented > by a polarization function (higher l value). > > So, when generating PPs, do you follow the same policy as you would with > gaussian or slater type orbitals, or do you only put in channels for the > occupied space, and then increase the plane-wave cutoff? There's a small misunderstanding here: The double zeta etc is related to the _basis_ set, whereas the projectors in the Vandertbilt pseudo potentials are for describing the valence-core interaction, and has thus directly nothing to do with the basis set. Thus the number projectors per l channel is in principle not related to the size of the basis set, unless some of the projectors require a higher cutoff. The advantage of more projectors is to increase the transferability, or the accuracy, of the pseudo potential, i.e. the valence electrons feel a potential which is close to the true one caused by the nuclear charge and the core electrons if they'd be included. > I've been having problems with convergence properties of the USPPs within > cpmd3.5.3, and was therefore curious if a smaller potential would help. Well, you can always try e.g. Troullier-Martins pseudo potentials, however there's no guarantee that the system would converge even then. Do you have a metallic system, degenerate/radical one, ...? Greetings, apsi -- -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=- Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/ Tel +41 1 635 44 97 / Fax +41 1 635 68 38 / GSM +41 79 719 09 35 Anschrift: Physikalisch Chemisches Institut (PCI), Universit?t Z?rich (UniZh) Indirizzo: Winterthurerstra?e 190, CH-8057 Z?rich Address: Schweiz / Svizzera / Suisse / Svizra / Switzerland From Ari.P.Seitsonen at iki.fi Sun Sep 15 23:11:45 2002 From: Ari.P.Seitsonen at iki.fi (Ari.P.Seitsonen at iki.fi) Date: Sun, 15 Sep 2002 23:11:45 +0200 Subject: [CPMD-list] a "quality" criterion in plane-wave calculations In-Reply-To: (jarek@elrond.chem.uni.wroc.pl) References: Message-ID: <200209152111.g8FLBjQ02365@magadino.cscs.ch> Dear Jaroslaw, > what is your opinion on the choice of quality crierion in the plane wave > computations? The cutoff energy comes to mind first, but I have seen other > proposals in the literature. People have tried to keep constant the number > of plane waves per electronic state or the "density", i.e. number of plane > waves per unit volume. Do these parameters help when comparing e.g. > systems with different numbers of electrons, or can they help with > variable cell problems? I would be grateful to read your opinions. The constant number of plane waves is only used/useful when the size and/or shape of the cell is changed, like you write. This doesn't make a difference when the number of electrons is altered. Now, the discussion on the constant number versus constant cutoff has been discussed a couple of times in the literature, and there are for example the papers by Payne et al and Gonze et al - mentioned earlier on this mailing list - which are related to the topic. Greetings, apsi -- -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=- Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/ Tel +41 1 635 44 97 / Fax +41 1 635 68 38 / GSM +41 79 719 09 35 Anschrift: Physikalisch Chemisches Institut (PCI), Universit?t Z?rich (UniZh) Indirizzo: Winterthurerstra?e 190, CH-8057 Z?rich Address: Schweiz / Svizzera / Suisse / Svizra / Switzerland From natasa.mateljevic at yale.edu Mon Sep 16 18:14:18 2002 From: natasa.mateljevic at yale.edu (Natasa Mateljevic) Date: Mon, 16 Sep 2002 12:14:18 -0400 (EDT) Subject: [CPMD-list] getting PPs to work Message-ID: Hi, thanks for your explanation. Its more clear to me now. But I am not sure what I am actually suppose to modify. Should I do this: g77 -o-Mbyteswapio cpmd.f cpmd.o or am I suppose to: (look in the make file for the compiling statement for cpmd, and put " -Mbyteswapio" in it), and then run the above. Where do I add this statement? I am sure if somehow there is two types of CMPD a "big endian" and a "little endian", and you have piece of each type (in which case I don't know how this would fix it. The "reform" sound more likely. So should I do the reform thing: reform.x C_345_XX.uspp > C_345_XX.dat where C_345_XX is the name of the pseudo potential file you want to convert, and i am not sure what the appropriate extensions are. I tryed the above but still cnat get this to work. Thanks for your help, Natasa From natasa.mateljevic at yale.edu Mon Sep 16 18:46:06 2002 From: natasa.mateljevic at yale.edu (Natasa Mateljevic) Date: Mon, 16 Sep 2002 12:46:06 -0400 (EDT) Subject: [CPMD-list] problems compiling Message-ID: Hi, to explain what I have done: I added this in the Makefile #--------------- Default Configuration for PC-PGI --------------- SRC = . DEST = . BIN = . #QMMM_FLAGS = -D__QMECHCOUPL #QMMM_LIBS = -L. -lmm FFLAGS = -Mr8 -pc64 -Msignextend -Msecond_underscore -Mbyteswapio LFLAGS = -llapack -lf77blas -latlas $(QMMM_LIBS) CFLAGS = CPP = /lib/cpp -P -C -traditional CPPFLAGS = -D__Linux -D__PGI -DLAPACK -DFFT_DEFAULT CC = gcc -O2 -Wall FC = pgf77 -c -fast LD = pgf77 -fast AR = #---------------------------------------------------------------------------- I ran this command: g77 -o-Mbyteswapio cpmd.f cpmd.o and I got this error: INTEGER MAPGP(*) 1 cpmd.f:185: (continued): END 2 Invalid declaration of or reference to symbol `mapgp' at (2) [initially seen at (1)] system.h:193: INTEGER NATPE,NORBPE,IATPT,IPEPT,IATPE 1 cpmd.f:185: (continued): END 2 Invalid declaration of or reference to symbol `iatpt' at (2) [initially seen at (1)] system.h:193: INTEGER NATPE,NORBPE,IATPT,IPEPT,IATPE 1 cpmd.f:185: (continued): END 2 Invalid declaration of or reference to symbol `iatpe' at (2) [initially seen at Thanks for looking into this, Natasa From Ari.P.Seitsonen at iki.fi Mon Sep 16 19:17:33 2002 From: Ari.P.Seitsonen at iki.fi (Ari.P.Seitsonen at iki.fi) Date: Mon, 16 Sep 2002 19:17:33 +0200 Subject: [CPMD-list] problems compiling In-Reply-To: (message from Natasa Mateljevic on Mon, 16 Sep 2002 12:46:06 -0400 (EDT)) References: Message-ID: <200209161717.g8GHHX630545@magadino.cscs.ch> > #--------------- Default Configuration for PC-PGI --------------- > ... > FC = pgf77 -c -fast > ... > #---------------------------------------------------------------------------- versus > I ran this command: > g77 -o-Mbyteswapio cpmd.f cpmd.o You CANNOT use GNU F77 compiler (g77), you have to use e.g. the pgf77 compiler like specified in the Makefile; did you try to compile with 'make'? Yours, apsi -- -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=- Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/ Tel +41 1 635 44 97 / Fax +41 1 635 68 38 / GSM +41 79 719 09 35 Anschrift: Physikalisch Chemisches Institut (PCI), Universit?t Z?rich (UniZh) Indirizzo: Winterthurerstra?e 190, CH-8057 Z?rich Address: Schweiz / Svizzera / Suisse / Svizra / Switzerland From natasa.mateljevic at yale.edu Mon Sep 16 19:29:04 2002 From: natasa.mateljevic at yale.edu (Natasa Mateljevic) Date: Mon, 16 Sep 2002 13:29:04 -0400 (EDT) Subject: [CPMD-list] problems compiling In-Reply-To: <200209161717.g8GHHX630545@magadino.cscs.ch> Message-ID: Hi I tryed compiling wiht make, and it sorked but I still get teh same error: *** DETSP| THE NEW SIZE OF THE PROGRAM IS 1132 kBYTES *** PGFIO-F-219/unformatted read/unit=22/attempt to read/write past end of record. File name = /home/natasa/temp/uspp-734/Pot/006-C-gpbe--bm.uspp unformatted, sequential access record = 7 In source file ./readvan.f, at line number 417 even when I add this flag FFLAGS =-Mbyteswapio -Mr8 -pc64 -Msignextend -Msecond_underscore So I am not sure waht I can try next, maybe I can go into Utils and to reform.x C_345_XX.uspp > C_345_XX.dat to format the PPs files. Thanks for your help, Natasa From natasa.mateljevic at yale.edu Mon Sep 16 19:31:15 2002 From: natasa.mateljevic at yale.edu (Natasa Mateljevic) Date: Mon, 16 Sep 2002 13:31:15 -0400 (EDT) Subject: [CPMD-list] problems compiling In-Reply-To: <200209161717.g8GHHX630545@magadino.cscs.ch> Message-ID: Hi, actually I get this when I run make: points.o rhoofr_kdp.o mm_detsp.o mm_init.o mm_dim.o mm_qmmm_forcedr.o mm_mdmain.o mm_coninp.o mm_cpmd_add_MM_forces_f77.o mm_cpmd_esp_charges_f77.o mm_cpmd_ext_pot_f77.o sysdepend.o shmemory.o -llapack -lblas cpmd.o: In function `cpmd_': cpmd.o(.text+0x184): undefined reference to `build_cleanup_' cpmd.o(.text+0x1ac): undefined reference to `mm_detsp_' cpmd.o(.text+0x1b1): undefined reference to `mm_init_' cpmd.o(.text+0x1d9): undefined reference to `respin_p_' cpmd.o(.text+0x1f8): undefined reference to `pi_cntl_' cpmd.o(.text+0x1fd): undefined reference to `pi_init_' cpmd.o(.text+0x20c): undefined reference to `nmr_para_p_' cpmd.o(.text+0x358): undefined reference to `pi_mdpt_' cpmd.o(.text+0x369): undefined reference to `pi_wf_' cpmd.o(.text+0x41a): undefined reference to `response_p_' cpmd.o(.text+0x42d): undefined reference to `end_swap_' make: *** [cpmd.x] Error 1 I am not sure if this is Ok. Natasa From axel.kohlmeyer at theochem.ruhr-uni-bochum.de Mon Sep 16 20:32:26 2002 From: axel.kohlmeyer at theochem.ruhr-uni-bochum.de (Axel Kohlmeyer) Date: Mon, 16 Sep 2002 20:32:26 +0200 Subject: [CPMD-list] problems compiling In-Reply-To: Message-ID: <200209161832.g8GIWQc26109@yello.theochem.ruhr-uni-bochum.de> On Mon, 16 Sep 2002 13:31:15 -0400 (EDT) Natasa Mateljevic wrote: > Hi, > actually I get this when I run make: > points.o rhoofr_kdp.o mm_detsp.o mm_init.o mm_dim.o mm_qmmm_forcedr.o > mm_mdmain.o mm_coninp.o mm_cpmd_add_MM_forces_f77.o > mm_cpmd_esp_charges_f77.o mm_cpmd_ext_pot_f77.o