From carlospi at estudiantes.fisica.unal.edu.co Mon Mar 3 03:11:08 2003 From: carlospi at estudiantes.fisica.unal.edu.co (Pinilla Castellanos Carlos) Date: Sun, 2 Mar 2003 21:11:08 -0500 (COT) Subject: [CPMD-list] Help Please! Message-ID: <37669.66.128.32.50.1046657468.squirrel@estudiantes.fisica.unal.edu.co> hello,all I have one problem running a job that requires a large amount of memory. the message of error is : ** MEMORY| THE NEW SIZE OF THE PROGRAM IS 3812 kBYTES *** ================================================================ BIG MEMORY ALLOCATIONS SCR 139842016 C0 117768 ATWFR 100400 WORK 100400 PME 44160 RS1 40160 RS3 40160 RS2 40160 RPS 20080 GNL 20080 ---------------------------------------------------------------- [PEAK NUMBER 86] PEAK MEMORY 140295597 = 1122.4 MBytes ================================================================ ================================================================ SWAP FILES INFORMATION ================================================================ SWAP FILE NAME: /home/carlospi/calculos/bandasSi/SWAP_2.9005SWAP FILE NUMBER: 2 SWAP FILE UNIT: 52 SWAP FILE ACCESS: SEQUENTIAL NUMBER OF RECORDS: 16 CURRENT RECORD: 14 NUMBER OF VARIABLES: 4 NUMBER OF BLOCK PER VARIABLE: 4 1 HGKP (IN MEMORY BLOCK= 1) BLOCK= 1 REC= 1 SIZE= 13120 WRITE= 1 READ= 3 BLOCK= 2 REC= 3 SIZE= 13120 WRITE= 1 READ= 2 BLOCK= 3 REC= 5 SIZE= 13120 WRITE= 1 READ= 2 BLOCK= 3 REC= 5 SIZE= 13120 WRITE= 1 READ= 2 BLOCK= 4 REC= 7 SIZE= 2460 WRITE= 1 READ= 2 2 HGKM (IN MEMORY BLOCK= 1) BLOCK= 1 REC= 2 SIZE= 13120 WRITE= 1 READ= 3 BLOCK= 2 REC= 4 SIZE= 13120 WRITE= 1 READ= 2 BLOCK= 4 REC= 8 SIZE= 2460 WRITE= 1 READ= 2 3 MASKGW (IN MEMORY BLOCK= 1) BLOCK= 1 REC= 9 SIZE= 6304 WRITE= 1 READ= 2 BLOCK= 2 REC= 10 SIZE= 6304 WRITE= 1 READ= 1 BLOCK= 3 REC= 11 SIZE= 6304 WRITE= 1 READ= 1 BLOCK= 4 REC= 12 SIZE= 1182 WRITE= 1 READ= 1 4 TWNL (IN MEMORY BLOCK= 1) BLOCK= 1 REC= 13 SIZE= 7360 WRITE= 1 READ= 1 BLOCK= 2 REC= 14 SIZE= 7360 WRITE= 1 READ= 0 BLOCK= 3 REC= 15 SIZE= 7360 WRITE= 1 READ= 0 BLOCK= 4 REC= 16 SIZE= 1380 WRITE= 1 READ= 0 ================================================================ STOPGM! STACK OF MAIN CALLS: STOPGM! CALL RKPNT STOPGM! CALL ATOMWF PROGRAM STOPS IN SUBROUTINE MEMORY| ALLOCATION FAILED (EIGKR) Although my machine has 2GB RAM memory. I have RetHat 7.2 in intel xeon processor and ifc 6.0. Is problem in (compiler/linking)? the makefile is: SRC = . DEST = . BIN = . #QMMM_FLAGS = -D__QMECHCOUPL #QMMM_LIBS = -L. -lmm FFLAGS = -c -r8 -w90 -w95 -O3 -pc64 -axM -ip -tpp7 LFLAGS = -L/opt/intel/mkl/lib/32/ -lmkl_lapack -lmkl_p4 \ -lguide -lpthread -Vaxlib $(QMMM_LIBS) CFLAGS = -c -O2 -Wall CPP = /lib/cpp -P -C -traditional CPPFLAGS = -D__Linux -D__PGI -DLAPACK -DFFT_DEFAULT -DLINUX_IFC NOOPT_FLAG = CC = gcc FC = ifc LD = ifc thanks Carlos From carlospi at estudiantes.fisica.unal.edu.co Sat Mar 1 18:21:40 2003 From: carlospi at estudiantes.fisica.unal.edu.co (Pinilla Castellanos Carlos) Date: Sat, 1 Mar 2003 12:21:40 -0500 (COT) Subject: [CPMD-list] Memory error Message-ID: hello,all I have one problem running a job that requires a large amount of memory. the message of error is : ** MEMORY| THE NEW SIZE OF THE PROGRAM IS 3812 kBYTES *** ================================================================ BIG MEMORY ALLOCATIONS SCR 139842016 C0 117768 ATWFR 100400 WORK 100400 PME 44160 RS1 40160 RS3 40160 RS2 40160 RPS 20080 GNL 20080 ---------------------------------------------------------------- [PEAK NUMBER 86] PEAK MEMORY 140295597 = 1122.4 MBytes ================================================================ ================================================================ SWAP FILES INFORMATION ================================================================ SWAP FILE NAME: /home/carlospi/calculos/bandasSi/SWAP_2.9005SWAP FILE NUMBER: 2 SWAP FILE UNIT: 52 SWAP FILE ACCESS: SEQUENTIAL NUMBER OF RECORDS: 16 CURRENT RECORD: 14 NUMBER OF VARIABLES: 4 NUMBER OF BLOCK PER VARIABLE: 4 1 HGKP (IN MEMORY BLOCK= 1) BLOCK= 1 REC= 1 SIZE= 13120 WRITE= 1 READ= 3 BLOCK= 2 REC= 3 SIZE= 13120 WRITE= 1 READ= 2 BLOCK= 3 REC= 5 SIZE= 13120 WRITE= 1 READ= 2 BLOCK= 3 REC= 5 SIZE= 13120 WRITE= 1 READ= 2 BLOCK= 4 REC= 7 SIZE= 2460 WRITE= 1 READ= 2 2 HGKM (IN MEMORY BLOCK= 1) BLOCK= 1 REC= 2 SIZE= 13120 WRITE= 1 READ= 3 BLOCK= 2 REC= 4 SIZE= 13120 WRITE= 1 READ= 2 BLOCK= 4 REC= 8 SIZE= 2460 WRITE= 1 READ= 2 3 MASKGW (IN MEMORY BLOCK= 1) BLOCK= 1 REC= 9 SIZE= 6304 WRITE= 1 READ= 2 BLOCK= 2 REC= 10 SIZE= 6304 WRITE= 1 READ= 1 BLOCK= 3 REC= 11 SIZE= 6304 WRITE= 1 READ= 1 BLOCK= 4 REC= 12 SIZE= 1182 WRITE= 1 READ= 1 4 TWNL (IN MEMORY BLOCK= 1) BLOCK= 1 REC= 13 SIZE= 7360 WRITE= 1 READ= 1 BLOCK= 2 REC= 14 SIZE= 7360 WRITE= 1 READ= 0 BLOCK= 3 REC= 15 SIZE= 7360 WRITE= 1 READ= 0 BLOCK= 4 REC= 16 SIZE= 1380 WRITE= 1 READ= 0 ================================================================ STOPGM! STACK OF MAIN CALLS: STOPGM! CALL RKPNT STOPGM! CALL ATOMWF PROGRAM STOPS IN SUBROUTINE MEMORY| ALLOCATION FAILED (EIGKR) Although my machine has 2GB RAM memory. I have RetHat 7.2 in intel xeon processor and ifc 6.0. Is problem in (compiler/linking)? the makefile is: SRC = . DEST = . BIN = . #QMMM_FLAGS = -D__QMECHCOUPL #QMMM_LIBS = -L. -lmm FFLAGS = -c -r8 -w90 -w95 -O3 -pc64 -axM -ip -tpp7 LFLAGS = -L/opt/intel/mkl/lib/32/ -lmkl_lapack -lmkl_p4 \ -lguide -lpthread -Vaxlib $(QMMM_LIBS) CFLAGS = -c -O2 -Wall CPP = /lib/cpp -P -C -traditional CPPFLAGS = -D__Linux -D__PGI -DLAPACK -DFFT_DEFAULT -DLINUX_IFC NOOPT_FLAG = CC = gcc FC = ifc LD = ifc From eesantis at unity.ncsu.edu Sat Mar 1 19:08:41 2003 From: eesantis at unity.ncsu.edu (Erik Santiso) Date: Sat, 01 Mar 2003 13:08:41 -500 Subject: [CPMD-list] Address =?iso-8859-1?q?Error=3F?= In-Reply-To: <3E5DF18E.7000809@rug.ac.be> Message-ID: <200303011808.h21I8eq04742@uni00mr.unity.ncsu.edu> Hi everybody! I'm trying to run a geometry optimization for an HI molecule using Vanderbilt's pseudopotentials. I generated the pseudopotential files using his code for the CA+Becke88+Perdew86 xc functional. Now, when I choose the CA (PZ in cpmd) LDA correlation functional in cpmd, I get this weird error message (in the standard output, not the output file): ** Address Error ** End of diagnostics And the program quits. I'm running cpmd v. 3.7.0 under Linux on a Pentium machine. The input file is: -------------------------------------------- &CPMD OPTIMIZE GEOMETRY ISOLATED MOLECULE INITIALIZE WAVEFUNCTION RANDOM &END &SYSTEM SYMMETRY 1 CELL 15.0000 1.0 1.0 0.0 0.0 0.0 CUTOFF 40 &END &ATOMS *053-I.uspp BINARY LMAX=P 1 0.000000 0.000000 0.0000000 *001-H.uspp BINARY LMAX=S 1 3.1151 0.000000 0.0000000 &END &DFT LDA CORRELATION PZ GRADIENT CORRECTION EXCHANGE CORRELATION &END -------------------------------------------- The last lines in the output file are: -------------------------------------------- GENERATE ATOMIC BASIS SET I SLATER ORBITALS 5S ALPHA= 1.9000 OCCUPATION= 2.00 5P ALPHA= 1.9000 OCCUPATION= 5.00 H SLATER ORBITALS 1S ALPHA= 1.0000 OCCUPATION= 1.00 INITIALIZATION TIME: 22.87 SECONDS *** GMOPTS| THE NEW SIZE OF THE PROGRAM IS 48872 kBYTES *** *** PHFAC| THE NEW SIZE OF THE PROGRAM IS 49152 kBYTES *** -------------------------------------------- Does anyone know what is going wrong with the program? Many thanks for any help you can give me on this one! Erik Santiso. -------------------------------------------------------- I've taken a vow of poverty. To annoy me, send me money. From ernstgreg at bluewin.ch Sun Mar 2 17:23:41 2003 From: ernstgreg at bluewin.ch (Ernst Schumacher) Date: Sun, 2 Mar 2003 17:23:41 +0100 Subject: [CPMD-list] Forbidden download of 3.7.1 Message-ID: <001501c2e0d8$16b6c630$0600000a@amd2000> ----- Original Message ----- From: "Alessandro Curioni" To: Sent: Friday, February 28, 2003 3:37 PM Subject: [CPMD-list] !!!New CPMD Update!!! - version v3.7.1 > Dear friends, > > some minor bugs have been corrected in CPMD v3.7 thank to all your > useful comments. The new version 3.7.1 is now available for download. > Most of these corrections were made in the newly introduced modules (e.g. TDDFT) and in the Makefiles for the SMP versions. > > Happy Computing! > The CPMD team. > _______________________________________________ > CPMD-list mailing list > CPMD-list at cpmd.org > http://www.cpmd.org/mailman/listinfo/cpmd-list > That is a great event! I'm looking forward to do TDDFT-runs now! However: With my 3.5 password I was able to download 3.7.0 and now, still, enter into the ftp-directory. I can download everything there, except the new 3.7.1. I am told: Forbidden: You don't have permission... I, meanwhile, applied for a new password... Thank you, Ernst Schumacher From smolnar at jadeinc.com Mon Mar 3 18:58:20 2003 From: smolnar at jadeinc.com (Stephen P. Molnar, Ph.D.) Date: Mon, 03 Mar 2003 12:58:20 -0500 Subject: Fwd: [CPMD-list] Forbidden download of 3.7.1 Message-ID: <5.2.0.9.2.20030303125738.00a9a858@mail.jadeinc.com> I have the same problem >From: "Ernst Schumacher" >To: >X-Mailer: Microsoft Outlook Express 6.00.2800.1106 >Subject: [CPMD-list] Forbidden download of 3.7.1 >Sender: cpmd-list-admin at cpmd.org >X-BeenThere: cpmd-list at cpmd.org >X-Mailman-Version: 2.0.7 >List-Help: >List-Post: >List-Subscribe: , > >List-Id: the mailing list of the CPMD program >List-Unsubscribe: , > >List-Archive: >Date: Sun, 2 Mar 2003 17:23:41 +0100 >X-RCPT-TO: > > >----- Original Message ----- >From: "Alessandro Curioni" >To: >Sent: Friday, February 28, 2003 3:37 PM >Subject: [CPMD-list] !!!New CPMD Update!!! - version v3.7.1 > > > > Dear friends, > > > > some minor bugs have been corrected in CPMD v3.7 thank to all your > > useful comments. The new version 3.7.1 is now available for download. > > Most of these corrections were made in the newly introduced modules (e.g. >TDDFT) and in the Makefiles for the SMP versions. > > > > Happy Computing! > > The CPMD team. > > _______________________________________________ > > CPMD-list mailing list > > CPMD-list at cpmd.org > > http://www.cpmd.org/mailman/listinfo/cpmd-list > > > >That is a great event! I'm looking forward to do TDDFT-runs now! > >However: With my 3.5 password I was able to download 3.7.0 and now, still, >enter into the ftp-directory. I can download everything there, except the >new 3.7.1. I am told: >Forbidden: You don't have permission... > >I, meanwhile, applied for a new password... > >Thank you, > >Ernst Schumacher > >_______________________________________________ >CPMD-list mailing list >CPMD-list at cpmd.org >http://www.cpmd.org/mailman/listinfo/cpmd-list Stephen P. Molnar, Ph.D. Life is a fuzzy set Foundation for Chemistry Multivariant and stochastic http://web.jadeinc.com/FoundationChem From hutter at pci.unizh.ch Mon Mar 3 19:38:37 2003 From: hutter at pci.unizh.ch (Juerg Hutter) Date: Mon, 3 Mar 2003 19:38:37 +0100 (MET) Subject: [CPMD-list] PC-PGI-MPI and testresults In-Reply-To: <3E5F7834.3010109@rug.ac.be> References: <200302281437.PAA16814@cpmd.org> <3E5F7834.3010109@rug.ac.be> Message-ID: Hi have a look at this mail http://www.cpmd.org/pipermail/cpmd-list/2003-February/000693.html If you still get different results for serial and parallel jobs there might be a problem with your system (hardware or software) or you found a new CPMD bug. greetings 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 Fri, 28 Feb 2003, Veronique Van Speybroeck wrote: > > > Dear all, > > thanks first for all your help, I now succeeded in compiling the code to > construct a parallel version and also the Vanderbilt pseudopotentials > are properly read in. > > Now I have done some simple test runs on one Carbon atom both with > Vanderbilt and Martin Trouiller pseudopotentials and with different > compilations of the code. The results for the energy are given at the > bottom of this email message. It seems that I get slightly different > energy results depending on the flags I use in the makefile (which I can > understand since, other libraries are used), the number of processors a > parallel code is run on (this seems very strange to me, since I then > start from the same executable), the parallel and not parallel code. > The results are qualitatively the same for the Trouiller Martin PP's, > these results are only given for completeness. > > Are those things normal? > > Thanks in advance > > veronique > > > > C Vanderbilt pseudopotentials : > SOURCENOATLAS > NOT PARALLEL with following flags > SRC = . > DEST = . > BIN = . > #QMMM_FLAGS = -D__QMECHCOUPL > #QMMM_LIBS = -L. -lmm > FFLAGS = -Mr8 -Msignextend -Msecond_underscore > LFLAGS = -llapack -lblas $(QMMM_LIBS) > CFLAGS = > CPP = /lib/cpp -P -C -traditional > CPPFLAGS = -D__Linux -D__PGI -DLAPACK -DFFT_DEFAULT > CC = gcc -O2 -Wall > FC = pgf90 -c -fast > LD = pgf90 -fast > AR = > > (K+E1+L+N+X) TOTAL ENERGY = -5.42206348 A.U. > (K) KINETIC ENERGY = 2.99486758 A.U. > (E1=A-S+R) ELECTROSTATIC ENERGY = -5.24561528 A.U. > (S) ESELF = 5.31923041 A.U. > (R) ESR = 0.00000000 A.U. > (L) LOCAL PSEUDOPOTENTIAL ENERGY = -1.90747711 A.U. > (N) N-L PSEUDOPOTENTIAL ENERGY = 0.35662877 A.U. > (X) EXCHANGE-CORRELATION ENERGY = -1.62046743 A.U. > GRADIENT CORRECTION ENERGY = -0.07545803 A.U. > > SOURCEMPINOATLAS 1 processor : > Parellel version with following flags run on one processor > SRC = . > DEST = . > BIN = . > MPI-LIB= -I/usr/include/lam -L/usr/lib/lam -I/usr/include -L/usr/lib > #QMMM_FLAGS = -D__QMECHCOUPL > #QMMM_LIBS = -L. -lmm > FFLAGS = -Mr8 -Msignextend -Msecond_underscore $(MPI-LIB) > LFLAGS = -llapack -lblas $(QMMM_LIBS) $(MPI-LIB) > CFLAGS = > CPP = /lib/cpp -P -C -traditional > CPPFLAGS = -D__Linux -D__PGI -DLAPACK -DFFT_DEFAULT \ > -DPARALLEL -DMP_LIBRARY=__MPI -DMYRINET > CC = mpicc -O2 -Wall > FC = mpif77 -c -fast > LD = mpif77 -fast > AR = > > > (K+E1+L+N+X) TOTAL ENERGY = -5.42196959 A.U. > (K) KINETIC ENERGY = 2.99486758 A.U. > (E1=A-S+R) ELECTROSTATIC ENERGY = -5.24560347 A.U. > (S) ESELF = 5.31923041 A.U. > (R) ESR = 0.00000000 A.U. > (L) LOCAL PSEUDOPOTENTIAL ENERGY = -1.90747711 A.U. > (N) N-L PSEUDOPOTENTIAL ENERGY = 0.35662877 A.U. > (X) EXCHANGE-CORRELATION ENERGY = -1.62038535 A.U. > GRADIENT CORRECTION ENERGY = -0.07541052 A.U. > > SOURCEMPINOATLAS 2 processoren > same as previously but run with two processors > > (K+E1+L+N+X) TOTAL ENERGY = -5.42171352 A.U. > (K) KINETIC ENERGY = 2.99486758 A.U. > (E1=A-S+R) ELECTROSTATIC ENERGY = -5.24556515 A.U. > (S) ESELF = 5.31923041 A.U. > (R) ESR = 0.00000000 A.U. > (L) LOCAL PSEUDOPOTENTIAL ENERGY = -1.90747711 A.U. > (N) N-L PSEUDOPOTENTIAL ENERGY = 0.35662877 A.U. > (X) EXCHANGE-CORRELATION ENERGY = -1.62016761 A.U. > GRADIENT CORRECTION ENERGY = -0.07531574 A.U. > > > SOURCEMPIATLAS 1 processor > Parallel version with following flags > SRC = . > DEST = . > BIN = . > MPI-LIB= -I/usr/include/lam -L/usr/lib/lam -I/usr/include -L/usr/lib > #QMMM_FLAGS = -D__QMECHCOUPL > #QMMM_LIBS = -L. -lmm > FFLAGS = -Mr8 -Msignextend -Msecond_underscore $(MPI-LIB) > LFLAGS = -llapack -lf77blas -latlas $(QMMM_LIBS) $(MPI-LIB) > CFLAGS = > CPP = /lib/cpp -P -C -traditional > CPPFLAGS = -D__Linux -D__PGI -DLAPACK -DFFT_DEFAULT \ > -DPARALLEL -DMP_LIBRARY=__MPI -DMYRINET > CC = mpicc -O2 -Wall > FC = mpif77 -c -fast > LD = mpif77 -fast > AR = > > > > (K+E1+L+N+X) TOTAL ENERGY = -5.42201709 A.U. > (K) KINETIC ENERGY = 2.99486758 A.U. > (E1=A-S+R) ELECTROSTATIC ENERGY = -5.24560828 A.U. > (S) ESELF = 5.31923041 A.U. > (R) ESR = 0.00000000 A.U. > (L) LOCAL PSEUDOPOTENTIAL ENERGY = -1.90747711 A.U. > (N) N-L PSEUDOPOTENTIAL ENERGY = 0.35662877 A.U. > (X) EXCHANGE-CORRELATION ENERGY = -1.62042804 A.U. > GRADIENT CORRECTION ENERGY = -0.07544533 A.U. > > > SOURCEMPIATLAS 2 processoren > same as previously but with two processors > > (K+E1+L+N+X) TOTAL ENERGY = -5.42168874 A.U. > (K) KINETIC ENERGY = 2.99486758 A.U. > (E1=A-S+R) ELECTROSTATIC ENERGY = -5.24556230 A.U. > (S) ESELF = 5.31923041 A.U. > (R) ESR = 0.00000000 A.U. > (L) LOCAL PSEUDOPOTENTIAL ENERGY = -1.90747711 A.U. > (N) N-L PSEUDOPOTENTIAL ENERGY = 0.35662877 A.U. > (X) EXCHANGE-CORRELATION ENERGY = -1.62014568 A.U. > GRADIENT CORRECTION ENERGY = -0.07530204 A.U. > > SOURCE > > C Martin Trouiller pseudopotentials > SOURCENOATLAS > (K+E1+L+N+X) TOTAL ENERGY = -5.30456829 A.U. > (K) KINETIC ENERGY = 3.23978713 A.U. > (E1=A-S+R) ELECTROSTATIC ENERGY = -5.21842956 A.U. > (S) ESELF = 5.31923041 A.U. > (R) ESR = 0.00000000 A.U. > (L) LOCAL PSEUDOPOTENTIAL ENERGY = -2.82834506 A.U. > (N) N-L PSEUDOPOTENTIAL ENERGY = 1.08020021 A.U. > (X) EXCHANGE-CORRELATION ENERGY = -1.57778101 A.U. > GRADIENT CORRECTION ENERGY = -0.06456592 A.U. > > > > SOURCEMPINOATLAS 1 processor > (K+E1+L+N+X) TOTAL ENERGY = -5.30472355 A.U. > (K) KINETIC ENERGY = 3.23978713 A.U. > (E1=A-S+R) ELECTROSTATIC ENERGY = -5.21847556 A.U. > (S) ESELF = 5.31923041 A.U. > (R) ESR = 0.00000000 A.U. > (L) LOCAL PSEUDOPOTENTIAL ENERGY = -2.82834506 A.U. > (N) N-L PSEUDOPOTENTIAL ENERGY = 1.08020021 A.U. > (X) EXCHANGE-CORRELATION ENERGY = -1.57789028 A.U. > GRADIENT CORRECTION ENERGY = -0.06456999 A.U. > > > > SOURCEMPINOATLAS 2 processoren > (K+E1+L+N+X) TOTAL ENERGY = -5.30491191 A.U. > (K) KINETIC ENERGY = 3.23978713 A.U. > (E1=A-S+R) ELECTROSTATIC ENERGY = -5.21851553 A.U. > (S) ESELF = 5.31923041 A.U. > (R) ESR = 0.00000000 A.U. > (L) LOCAL PSEUDOPOTENTIAL ENERGY = -2.82834506 A.U. > (N) N-L PSEUDOPOTENTIAL ENERGY = 1.08020021 A.U. > (X) EXCHANGE-CORRELATION ENERGY = -1.57803866 A.U. > GRADIENT CORRECTION ENERGY = -0.06462282 A.U. > > SOURCEMPIATLAS 1 processor > (K+E1+L+N+X) TOTAL ENERGY = -5.30460928 A.U. > (K) KINETIC ENERGY = 3.23978713 A.U. > (E1=A-S+R) ELECTROSTATIC ENERGY = -5.21844302 A.U. > (S) ESELF = 5.31923041 A.U. > (R) ESR = 0.00000000 A.U. > (L) LOCAL PSEUDOPOTENTIAL ENERGY = -2.82834506 A.U. > (N) N-L PSEUDOPOTENTIAL ENERGY = 1.08020021 A.U. > (X) EXCHANGE-CORRELATION ENERGY = -1.57780855 A.U. > GRADIENT CORRECTION ENERGY = -0.06456282 A.U. > > > SOURCEMPIATLAS 2 processoren > (K+E1+L+N+X) TOTAL ENERGY = -5.30469705 A.U. > (K) KINETIC ENERGY = 3.23978713 A.U. > (E1=A-S+R) ELECTROSTATIC ENERGY = -5.21845926 A.U. > (S) ESELF = 5.31923041 A.U. > (R) ESR = 0.00000000 A.U. > (L) LOCAL PSEUDOPOTENTIAL ENERGY = -2.82834506 A.U. > (N) N-L PSEUDOPOTENTIAL ENERGY = 1.08020021 A.U. > (X) EXCHANGE-CORRELATION ENERGY = -1.57788008 A.U. > GRADIENT CORRECTION ENERGY = -0.06459670 A.U. > > > SOURCE > (K+E1+L+N+X) TOTAL ENERGY = -5.30458135 A.U. > (K) KINETIC ENERGY = 3.23978713 A.U. > (E1=A-S+R) ELECTROSTATIC ENERGY = -5.21843460 A.U. > (S) ESELF = 5.31923041 A.U. > (R) ESR = 0.00000000 A.U. > (L) LOCAL PSEUDOPOTENTIAL ENERGY = -2.82834506 A.U. > (N) N-L PSEUDOPOTENTIAL ENERGY = 1.08020021 A.U. > (X) EXCHANGE-CORRELATION ENERGY = -1.57778903 A.U. > GRADIENT CORRECTION ENERGY = -0.06456248 A.U. > > > > > > > > -- > ----------------------------------------------------------------------- > 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 > ---------------------------------------------------------- > > ----------------------------------------------------------------------- > 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 ernstgreg at bluewin.ch Mon Mar 3 19:46:49 2003 From: ernstgreg at bluewin.ch (Ernst Schumacher) Date: Mon, 3 Mar 2003 19:46:49 +0100 Subject: [CPMD-list] cpmd3.7.1, now downloadable! Message-ID: <002701c2e1b5$40008020$0600000a@amd2000> Thank you for giving permission to download 3.7.1. I am looking forward compiling and applying ist! Ernst Schumacher From rjsa at mail.shcnc.ac.cn Mon Mar 3 05:40:37 2003 From: rjsa at mail.shcnc.ac.cn (Rongjian Sa) Date: Mon, 3 Mar 2003 12:40:37 +0800 Subject: [CPMD-list] new version of CPMD 3.71 Message-ID: <200303032040.h23KeQ9B022759@mail.shcnc.ac.cn> Dear CPMD developers: I can not download the new version of CPMD 3.71. There is no corresponding software when I point to your link.So I wander if you can modify it. My question for PIMD has solved, the problem occurs when I try use the PROCESSOR GROUPS, 1 is ok while for others the system gives error message. Thank you! Sincerely yours, Rongjian Sa -------------- next part -------------- An HTML attachment was scrubbed... URL: http://cpmd.org/pipermail/cpmd-list/attachments/20030303/18ed824c/attachment.html -------------- next part -------------- A non-text attachment was scrubbed... Name: not available Type: image/gif Size: 418 bytes Desc: not available Url : http://cpmd.org/pipermail/cpmd-list/attachments/20030303/18ed824c/attachment.gif From rjsa at mail.shcnc.ac.cn Sun Mar 2 13:58:51 2003 From: rjsa at mail.shcnc.ac.cn (Rongjian Sa) Date: Sun, 2 Mar 2003 20:58:51 +0800 Subject: [CPMD-list] CPMD3.71 can not be downloaded! Message-ID: <200303030458.h234wf9B015783@mail.shcnc.ac.cn> Dear CPMD developers: I can not download the new version of CPMD 3.71. There is no corresponding software when I point to your link.So I wander if you can modify it. My question for PIMD has solved, the problem occurs when I try use the PROCESSOR GROUPS, 1 is ok while for others the system gives error message. Thank you! Sincerely yours, Rongjian Sa -------------- next part -------------- An HTML attachment was scrubbed... URL: http://cpmd.org/pipermail/cpmd-list/attachments/20030302/84dbe4dd/attachment.html From dyyang at po.iams.sinica.edu.tw Tue Mar 4 01:34:04 2003 From: dyyang at po.iams.sinica.edu.tw (dyyang) Date: Tue, 04 Mar 2003 08:34:04 +0800 Subject: [CPMD-list] version3.7 Message-ID: <3E63F47C.40CF4D40@po.iams.sinica.edu.tw> Dear CPMD developers: I was permitted to download CPMD since Aug 28,2001. Recently I try to download CPMD version 3.7, but I can not login. Do I need to apply a new license? Thanks. Best regards. -- -------------------------- Sincerely Yours Dr. Dah-Yen Yang Institute of Atomic and Molecular Science Academia Sinica, Taipei, Taiwan Tel:886-2-2366-8239 Fax:886-2-2362-0200 E-mail:dyyang at po.iams.sinica.edu.tw http://www.iams.sinica.edu.tw/lab/dyyang/indexa.html From veronique.vanspeybroeck at rug.ac.be Tue Mar 4 15:33:51 2003 From: veronique.vanspeybroeck at rug.ac.be (Veronique Van Speybroeck) Date: Tue, 04 Mar 2003 15:33:51 +0100 Subject: [CPMD-list] PC-PGI-MPI and testresults References: <200302281437.PAA16814@cpmd.org> <3E5F7834.3010109@rug.ac.be> Message-ID: <3E64B94F.9070305@rug.ac.be> Dear all, I now compiled the code again without the atlas libraries. The problem is not related with this. I then started from the same restart file three times using following commands : cpmd.x C.inp > C.out mpirun -np 1 cpmdmpi.x C.inp > C1.out mpirun -np 2 cpmdmpi.x C.inp > C2.out as inputfile I used : &CPMD RESTART ALL OPTIMIZE WAVEFUNCTION MAXSTEP 1 LSD &END &SYSTEM SYMMETRY 1 CELL 7.0 1.0 1.0 0.0 0.0 0.0 CUTOFF 25. MULTIPLICITY 3 &END &ATOMS *C_VDB_U BINARY NEWF 1 1 2 1 0.0 0.0 0.0 &END &DFT LDA CORRELATION PZ FUNCTIONAL BP GC-CUTOFF 5.D-7 &END so I only did one step. In this case I get the same energies three times. Still when I start from the same inputfile without restarting and also doing one step, I get slightly different energies . I still do not know which options or settings are different in the three codes (not parallel, parallel on one processor, parallel on two processors). From the above results I must conclude that the initial guess for the wavefunctions is determining. Is this correct ? I think the problem is moreless solved. However I am not able to trace the origin of the differences that remain when not restarting from the same restart file. Maybe somebody of you knows? thanks anyway for all the usefull help veronique Juerg Hutter wrote: >Hi > >have a look at this mail > >http://www.cpmd.org/pipermail/cpmd-list/2003-February/000693.html > >If you still get different results for serial and parallel >jobs there might be a problem with your system (hardware >or software) or you found a new CPMD bug. > >greetings > >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 Fri, 28 Feb 2003, Veronique Van Speybroeck wrote: > > > >> Dear all, >> >>thanks first for all your help, I now succeeded in compiling the code to >>construct a parallel version and also the Vanderbilt pseudopotentials >>are properly read in. >> >>Now I have done some simple test runs on one Carbon atom both with >>Vanderbilt and Martin Trouiller pseudopotentials and with different >>compilations of the code. The results for the energy are given at the >>bottom of this email message. It seems that I get slightly different >>energy results depending on the flags I use in the makefile (which I can >>understand since, other libraries are used), the number of processors a >>parallel code is run on (this seems very strange to me, since I then >>start from the same executable), the parallel and not parallel code. >>The results are qualitatively the same for the Trouiller Martin PP's, >>these results are only given for completeness. >> >>Are those things normal? >> >>Thanks in advance >> >>veronique >> >> >> >>C Vanderbilt pseudopotentials : >>SOURCENOATLAS >>NOT PARALLEL with following flags >>SRC = . >>DEST = . >>BIN = . >>#QMMM_FLAGS = -D__QMECHCOUPL >>#QMMM_LIBS = -L. -lmm >>FFLAGS = -Mr8 -Msignextend -Msecond_underscore >>LFLAGS = -llapack -lblas $(QMMM_LIBS) >>CFLAGS = >>CPP = /lib/cpp -P -C -traditional >>CPPFLAGS = -D__Linux -D__PGI -DLAPACK -DFFT_DEFAULT >>CC = gcc -O2 -Wall >>FC = pgf90 -c -fast >>LD = pgf90 -fast >>AR = >> >> (K+E1+L+N+X) TOTAL ENERGY = -5.42206348 A.U. >> (K) KINETIC ENERGY = 2.99486758 A.U. >> (E1=A-S+R) ELECTROSTATIC ENERGY = -5.24561528 A.U. >> (S) ESELF = 5.31923041 A.U. >> (R) ESR = 0.00000000 A.U. >> (L) LOCAL PSEUDOPOTENTIAL ENERGY = -1.90747711 A.U. >> (N) N-L PSEUDOPOTENTIAL ENERGY = 0.35662877 A.U. >> (X) EXCHANGE-CORRELATION ENERGY = -1.62046743 A.U. >> GRADIENT CORRECTION ENERGY = -0.07545803 A.U. >> >>SOURCEMPINOATLAS 1 processor : >>Parellel version with following flags run on one processor >>SRC = . >>DEST = . >>BIN = . >>MPI-LIB= -I/usr/include/lam -L/usr/lib/lam -I/usr/include -L/usr/lib >>#QMMM_FLAGS = -D__QMECHCOUPL >>#QMMM_LIBS = -L. -lmm >>FFLAGS = -Mr8 -Msignextend -Msecond_underscore $(MPI-LIB) >>LFLAGS = -llapack -lblas $(QMMM_LIBS) $(MPI-LIB) >>CFLAGS = >>CPP = /lib/cpp -P -C -traditional >>CPPFLAGS = -D__Linux -D__PGI -DLAPACK -DFFT_DEFAULT \ >> -DPARALLEL -DMP_LIBRARY=__MPI -DMYRINET >>CC = mpicc -O2 -Wall >>FC = mpif77 -c -fast >>LD = mpif77 -fast >>AR = >> >> >> (K+E1+L+N+X) TOTAL ENERGY = -5.42196959 A.U. >> (K) KINETIC ENERGY = 2.99486758 A.U. >> (E1=A-S+R) ELECTROSTATIC ENERGY = -5.24560347 A.U. >> (S) ESELF = 5.31923041 A.U. >> (R) ESR = 0.00000000 A.U. >> (L) LOCAL PSEUDOPOTENTIAL ENERGY = -1.90747711 A.U. >> (N) N-L PSEUDOPOTENTIAL ENERGY = 0.35662877 A.U. >> (X) EXCHANGE-CORRELATION ENERGY = -1.62038535 A.U. >> GRADIENT CORRECTION ENERGY = -0.07541052 A.U. >> >>SOURCEMPINOATLAS 2 processoren >>same as previously but run with two processors >> >> (K+E1+L+N+X) TOTAL ENERGY = -5.42171352 A.U. >> (K) KINETIC ENERGY = 2.99486758 A.U. >> (E1=A-S+R) ELECTROSTATIC ENERGY = -5.24556515 A.U. >> (S) ESELF = 5.31923041 A.U. >> (R) ESR = 0.00000000 A.U. >> (L) LOCAL PSEUDOPOTENTIAL ENERGY = -1.90747711 A.U. >> (N) N-L PSEUDOPOTENTIAL ENERGY = 0.35662877 A.U. >> (X) EXCHANGE-CORRELATION ENERGY = -1.62016761 A.U. >> GRADIENT CORRECTION ENERGY = -0.07531574 A.U. >> >> >>SOURCEMPIATLAS 1 processor >>Parallel version with following flags >>SRC = . >>DEST = . >>BIN = . >>MPI-LIB= -I/usr/include/lam -L/usr/lib/lam -I/usr/include -L/usr/lib >>#QMMM_FLAGS = -D__QMECHCOUPL >>#QMMM_LIBS = -L. -lmm >>FFLAGS = -Mr8 -Msignextend -Msecond_underscore $(MPI-LIB) >>LFLAGS = -llapack -lf77blas -latlas $(QMMM_LIBS) $(MPI-LIB) >>CFLAGS = >>CPP = /lib/cpp -P -C -traditional >>CPPFLAGS = -D__Linux -D__PGI -DLAPACK -DFFT_DEFAULT \ >> -DPARALLEL -DMP_LIBRARY=__MPI -DMYRINET >>CC = mpicc -O2 -Wall >>FC = mpif77 -c -fast >>LD = mpif77 -fast >>AR = >> >> >> >> (K+E1+L+N+X) TOTAL ENERGY = -5.42201709 A.U. >> (K) KINETIC ENERGY = 2.99486758 A.U. >> (E1=A-S+R) ELECTROSTATIC ENERGY = -5.24560828 A.U. >> (S) ESELF = 5.31923041 A.U. >> (R) ESR = 0.00000000 A.U. >> (L) LOCAL PSEUDOPOTENTIAL ENERGY = -1.90747711 A.U. >> (N) N-L PSEUDOPOTENTIAL ENERGY = 0.35662877 A.U. >> (X) EXCHANGE-CORRELATION ENERGY = -1.62042804 A.U. >> GRADIENT CORRECTION ENERGY = -0.07544533 A.U. >> >> >>SOURCEMPIATLAS 2 processoren >>same as previously but with two processors >> >> (K+E1+L+N+X) TOTAL ENERGY = -5.42168874 A.U. >> (K) KINETIC ENERGY = 2.99486758 A.U. >> (E1=A-S+R) ELECTROSTATIC ENERGY = -5.24556230 A.U. >> (S) ESELF = 5.31923041 A.U. >> (R) ESR = 0.00000000 A.U. >> (L) LOCAL PSEUDOPOTENTIAL ENERGY = -1.90747711 A.U. >> (N) N-L PSEUDOPOTENTIAL ENERGY = 0.35662877 A.U. >> (X) EXCHANGE-CORRELATION ENERGY = -1.62014568 A.U. >> GRADIENT CORRECTION ENERGY = -0.07530204 A.U. >> >>SOURCE >> >>C Martin Trouiller pseudopotentials >>SOURCENOATLAS >> (K+E1+L+N+X) TOTAL ENERGY = -5.30456829 A.U. >> (K) KINETIC ENERGY = 3.23978713 A.U. >> (E1=A-S+R) ELECTROSTATIC ENERGY = -5.21842956 A.U. >> (S) ESELF = 5.31923041 A.U. >> (R) ESR = 0.00000000 A.U. >> (L) LOCAL PSEUDOPOTENTIAL ENERGY = -2.82834506 A.U. >> (N) N-L PSEUDOPOTENTIAL ENERGY = 1.08020021 A.U. >> (X) EXCHANGE-CORRELATION ENERGY = -1.57778101 A.U. >> GRADIENT CORRECTION ENERGY = -0.06456592 A.U. >> >> >> >>SOURCEMPINOATLAS 1 processor >> (K+E1+L+N+X) TOTAL ENERGY = -5.30472355 A.U. >> (K) KINETIC ENERGY = 3.23978713 A.U. >> (E1=A-S+R) ELECTROSTATIC ENERGY = -5.21847556 A.U. >> (S) ESELF = 5.31923041 A.U. >> (R) ESR = 0.00000000 A.U. >> (L) LOCAL PSEUDOPOTENTIAL ENERGY = -2.82834506 A.U. >> (N) N-L PSEUDOPOTENTIAL ENERGY = 1.08020021 A.U. >> (X) EXCHANGE-CORRELATION ENERGY = -1.57789028 A.U. >> GRADIENT CORRECTION ENERGY = -0.06456999 A.U. >> >> >> >>SOURCEMPINOATLAS 2 processoren >> (K+E1+L+N+X) TOTAL ENERGY = -5.30491191 A.U. >> (K) KINETIC ENERGY = 3.23978713 A.U. >> (E1=A-S+R) ELECTROSTATIC ENERGY = -5.21851553 A.U. >> (S) ESELF = 5.31923041 A.U. >> (R) ESR = 0.00000000 A.U. >> (L) LOCAL PSEUDOPOTENTIAL ENERGY = -2.82834506 A.U. >> (N) N-L PSEUDOPOTENTIAL ENERGY = 1.08020021 A.U. >> (X) EXCHANGE-CORRELATION ENERGY = -1.57803866 A.U. >> GRADIENT CORRECTION ENERGY = -0.06462282 A.U. >> >>SOURCEMPIATLAS 1 processor >> (K+E1+L+N+X) TOTAL ENERGY = -5.30460928 A.U. >> (K) KINETIC ENERGY = 3.23978713 A.U. >> (E1=A-S+R) ELECTROSTATIC ENERGY = -5.21844302 A.U. >> (S) ESELF = 5.31923041 A.U. >> (R) ESR = 0.00000000 A.U. >> (L) LOCAL PSEUDOPOTENTIAL ENERGY = -2.82834506 A.U. >> (N) N-L PSEUDOPOTENTIAL ENERGY = 1.08020021 A.U. >> (X) EXCHANGE-CORRELATION ENERGY = -1.57780855 A.U. >> GRADIENT CORRECTION ENERGY = -0.06456282 A.U. >> >> >>SOURCEMPIATLAS 2 processoren >> (K+E1+L+N+X) TOTAL ENERGY = -5.30469705 A.U. >> (K) KINETIC ENERGY = 3.23978713 A.U. >> (E1=A-S+R) ELECTROSTATIC ENERGY = -5.21845926 A.U. >> (S) ESELF = 5.31923041 A.U. >> (R) ESR = 0.00000000 A.U. >> (L) LOCAL PSEUDOPOTENTIAL ENERGY = -2.82834506 A.U. >> (N) N-L PSEUDOPOTENTIAL ENERGY = 1.08020021 A.U. >> (X) EXCHANGE-CORRELATION ENERGY = -1.57788008 A.U. >> GRADIENT CORRECTION ENERGY = -0.06459670 A.U. >> >> >>SOURCE >>(K+E1+L+N+X) TOTAL ENERGY = -5.30458135 A.U. >> (K) KINETIC ENERGY = 3.23978713 A.U. >> (E1=A-S+R) ELECTROSTATIC ENERGY = -5.21843460 A.U. >> (S) ESELF = 5.31923041 A.U. >> (R) ESR = 0.00000000 A.U. >> (L) LOCAL PSEUDOPOTENTIAL ENERGY = -2.82834506 A.U. >> (N) N-L PSEUDOPOTENTIAL ENERGY = 1.08020021 A.U. >> (X) EXCHANGE-CORRELATION ENERGY = -1.57778903 A.U. >> GRADIENT CORRECTION ENERGY = -0.06456248 A.U. >> >> >> >> >> >> >> >>-- >>----------------------------------------------------------------------- >>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 >>---------------------------------------------------------- >> >>----------------------------------------------------------------------- >>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 >> >> >> -- ----------------------------------------------------------------------- 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 eesantis at unity.ncsu.edu Tue Mar 4 20:56:58 2003 From: eesantis at unity.ncsu.edu (Erik Santiso) Date: Tue, 04 Mar 2003 14:56:58 -500 Subject: [CPMD-list] Address =?iso-8859-1?q?Error=3F?= In-Reply-To: <200303011808.h21I8eq04742@uni00mr.unity.ncsu.edu> Message-ID: <200303041959.h24JxlJ27321@uni02mr.unity.ncsu.edu> Hi again. I've been experimenting with the "LDA CORRELATION" keywords and it seems that whenever I choose anything other than the default (Pade) I get an address error. I tried compiling the code on an Alpha machine and I get a different error message (divide by zero). Any ideas? Thanks! Erik. -------------------------------------------------------- I've taken a vow of poverty. To annoy me, send me money. From hutter at pci.unizh.ch Wed Mar 5 11:34:06 2003 From: hutter at pci.unizh.ch (Juerg Hutter) Date: Wed, 5 Mar 2003 11:34:06 +0100 (MET) Subject: [CPMD-list] PC-PGI-MPI and testresults In-Reply-To: <3E64B94F.9070305@rug.ac.be> References: <200302281437.PAA16814@cpmd.org> <3E5F7834.3010109@rug.ac.be> <3E64B94F.9070305@rug.ac.be> Message-ID: Dear Veronique CPMD uses for perfomance reasons initialization and optimization procedures that depend on the number of CPU's used. This means that the way a run converges may be different if you use a serial or parallel executable. If the convergence criteria is set to be very tight, the final results should, however, be identical. 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, 4 Mar 2003, Veronique Van Speybroeck wrote: > Dear all, > > I now compiled the code again without the atlas libraries. The problem > is not related with this. > > I then started from the same restart file three times using following > commands : > cpmd.x C.inp > C.out > mpirun -np 1 cpmdmpi.x C.inp > C1.out > mpirun -np 2 cpmdmpi.x C.inp > C2.out > > as inputfile I used : > &CPMD > RESTART ALL > OPTIMIZE WAVEFUNCTION > MAXSTEP > 1 > LSD > &END > > &SYSTEM > SYMMETRY > 1 > CELL > 7.0 1.0 1.0 0.0 0.0 0.0 > CUTOFF > 25. > MULTIPLICITY > 3 > &END > > &ATOMS > *C_VDB_U BINARY NEWF > 1 1 2 > 1 > 0.0 0.0 0.0 > &END > > &DFT > LDA CORRELATION PZ > FUNCTIONAL BP > GC-CUTOFF > 5.D-7 > &END > > so I only did one step. In this case I get the same energies three times. > > Still when I start from the same inputfile without restarting and also > doing one step, I get slightly different energies . I still do not know > which options or settings are different in the three codes (not > parallel, parallel on one processor, parallel on two processors). > > From the above results I must conclude that the initial guess for the > wavefunctions is determining. Is this correct ? > > I think the problem is moreless solved. However I am not able to trace > the origin of the differences that remain when not restarting from the > same restart file. Maybe somebody of you knows? > > thanks anyway for all the usefull help > > veronique > > Juerg Hutter wrote: > > >Hi > > > >have a look at this mail > > > >http://www.cpmd.org/pipermail/cpmd-list/2003-February/000693.html > > > >If you still get different results for serial and parallel > >jobs there might be a problem with your system (hardware > >or software) or you found a new CPMD bug. > > > >greetings > > > >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 Fri, 28 Feb 2003, Veronique Van Speybroeck wrote: > > > > > > > >> Dear all, > >> > >>thanks first for all your help, I now succeeded in compiling the code to > >>construct a parallel version and also the Vanderbilt pseudopotentials > >>are properly read in. > >> > >>Now I have done some simple test runs on one Carbon atom both with > >>Vanderbilt and Martin Trouiller pseudopotentials and with different > >>compilations of the code. The results for the energy are given at the > >>bottom of this email message. It seems that I get slightly different > >>energy results depending on the flags I use in the makefile (which I can > >>understand since, other libraries are used), the number of processors a > >>parallel code is run on (this seems very strange to me, since I then > >>start from the same executable), the parallel and not parallel code. > >>The results are qualitatively the same for the Trouiller Martin PP's, > >>these results are only given for completeness. > >> > >>Are those things normal? > >> > >>Thanks in advance > >> > >>veronique > >> > >> > >> > >>C Vanderbilt pseudopotentials : > >>SOURCENOATLAS > >>NOT PARALLEL with following flags > >>SRC = . > >>DEST = . > >>BIN = . > >>#QMMM_FLAGS = -D__QMECHCOUPL > >>#QMMM_LIBS = -L. -lmm > >>FFLAGS = -Mr8 -Msignextend -Msecond_underscore > >>LFLAGS = -llapack -lblas $(QMMM_LIBS) > >>CFLAGS = > >>CPP = /lib/cpp -P -C -traditional > >>CPPFLAGS = -D__Linux -D__PGI -DLAPACK -DFFT_DEFAULT > >>CC = gcc -O2 -Wall > >>FC = pgf90 -c -fast > >>LD = pgf90 -fast > >>AR = > >> > >> (K+E1+L+N+X) TOTAL ENERGY = -5.42206348 A.U. > >> (K) KINETIC ENERGY = 2.99486758 A.U. > >> (E1=A-S+R) ELECTROSTATIC ENERGY = -5.24561528 A.U. > >> (S) ESELF = 5.31923041 A.U. > >> (R) ESR = 0.00000000 A.U. > >> (L) LOCAL PSEUDOPOTENTIAL ENERGY = -1.90747711 A.U. > >> (N) N-L PSEUDOPOTENTIAL ENERGY = 0.35662877 A.U. > >> (X) EXCHANGE-CORRELATION ENERGY = -1.62046743 A.U. > >> GRADIENT CORRECTION ENERGY = -0.07545803 A.U. > >> > >>SOURCEMPINOATLAS 1 processor : > >>Parellel version with following flags run on one processor > >>SRC = . > >>DEST = . > >>BIN = . > >>MPI-LIB= -I/usr/include/lam -L/usr/lib/lam -I/usr/include -L/usr/lib > >>#QMMM_FLAGS = -D__QMECHCOUPL > >>#QMMM_LIBS = -L. -lmm > >>FFLAGS = -Mr8 -Msignextend -Msecond_underscore $(MPI-LIB) > >>LFLAGS = -llapack -lblas $(QMMM_LIBS) $(MPI-LIB) > >>CFLAGS = > >>CPP = /lib/cpp -P -C -traditional > >>CPPFLAGS = -D__Linux -D__PGI -DLAPACK -DFFT_DEFAULT \ > >> -DPARALLEL -DMP_LIBRARY=__MPI -DMYRINET > >>CC = mpicc -O2 -Wall > >>FC = mpif77 -c -fast > >>LD = mpif77 -fast > >>AR = > >> > >> > >> (K+E1+L+N+X) TOTAL ENERGY = -5.42196959 A.U. > >> (K) KINETIC ENERGY = 2.99486758 A.U. > >> (E1=A-S+R) ELECTROSTATIC ENERGY = -5.24560347 A.U. > >> (S) ESELF = 5.31923041 A.U. > >> (R) ESR = 0.00000000 A.U. > >> (L) LOCAL PSEUDOPOTENTIAL ENERGY = -1.90747711 A.U. > >> (N) N-L PSEUDOPOTENTIAL ENERGY = 0.35662877 A.U. > >> (X) EXCHANGE-CORRELATION ENERGY = -1.62038535 A.U. > >> GRADIENT CORRECTION ENERGY = -0.07541052 A.U. > >> > >>SOURCEMPINOATLAS 2 processoren > >>same as previously but run with two processors > >> > >> (K+E1+L+N+X) TOTAL ENERGY = -5.42171352 A.U. > >> (K) KINETIC ENERGY = 2.99486758 A.U. > >> (E1=A-S+R) ELECTROSTATIC ENERGY = -5.24556515 A.U. > >> (S) ESELF = 5.31923041 A.U. > >> (R) ESR = 0.00000000 A.U. > >> (L) LOCAL PSEUDOPOTENTIAL ENERGY = -1.90747711 A.U. > >> (N) N-L PSEUDOPOTENTIAL ENERGY = 0.35662877 A.U. > >> (X) EXCHANGE-CORRELATION ENERGY = -1.62016761 A.U. > >> GRADIENT CORRECTION ENERGY = -0.07531574 A.U. > >> > >> > >>SOURCEMPIATLAS 1 processor > >>Parallel version with following flags > >>SRC = . > >>DEST = . > >>BIN = . > >>MPI-LIB= -I/usr/include/lam -L/usr/lib/lam -I/usr/include -L/usr/lib > >>#QMMM_FLAGS = -D__QMECHCOUPL > >>#QMMM_LIBS = -L. -lmm > >>FFLAGS = -Mr8 -Msignextend -Msecond_underscore $(MPI-LIB) > >>LFLAGS = -llapack -lf77blas -latlas $(QMMM_LIBS) $(MPI-LIB) > >>CFLAGS = > >>CPP = /lib/cpp -P -C -traditional > >>CPPFLAGS = -D__Linux -D__PGI -DLAPACK -DFFT_DEFAULT \ > >> -DPARALLEL -DMP_LIBRARY=__MPI -DMYRINET > >>CC = mpicc -O2 -Wall > >>FC = mpif77 -c -fast > >>LD = mpif77 -fast > >>AR = > >> > >> > >> > >> (K+E1+L+N+X) TOTAL ENERGY = -5.42201709 A.U. > >> (K) KINETIC ENERGY = 2.99486758 A.U. > >> (E1=A-S+R) ELECTROSTATIC ENERGY = -5.24560828 A.U. > >> (S) ESELF = 5.31923041 A.U. > >> (R) ESR = 0.00000000 A.U. > >> (L) LOCAL PSEUDOPOTENTIAL ENERGY = -1.90747711 A.U. > >> (N) N-L PSEUDOPOTENTIAL ENERGY = 0.35662877 A.U. > >> (X) EXCHANGE-CORRELATION ENERGY = -1.62042804 A.U. > >> GRADIENT CORRECTION ENERGY = -0.07544533 A.U. > >> > >> > >>SOURCEMPIATLAS 2 processoren > >>same as previously but with two processors > >> > >> (K+E1+L+N+X) TOTAL ENERGY = -5.42168874 A.U. > >> (K) KINETIC ENERGY = 2.99486758 A.U. > >> (E1=A-S+R) ELECTROSTATIC ENERGY = -5.24556230 A.U. > >> (S) ESELF = 5.31923041 A.U. > >> (R) ESR = 0.00000000 A.U. > >> (L) LOCAL PSEUDOPOTENTIAL ENERGY = -1.90747711 A.U. > >> (N) N-L PSEUDOPOTENTIAL ENERGY = 0.35662877 A.U. > >> (X) EXCHANGE-CORRELATION ENERGY = -1.62014568 A.U. > >> GRADIENT CORRECTION ENERGY = -0.07530204 A.U. > >> > >>SOURCE > >> > >>C Martin Trouiller pseudopotentials > >>SOURCENOATLAS > >> (K+E1+L+N+X) TOTAL ENERGY = -5.30456829 A.U. > >> (K) KINETIC ENERGY = 3.23978713 A.U. > >> (E1=A-S+R) ELECTROSTATIC ENERGY = -5.21842956 A.U. > >> (S) ESELF = 5.31923041 A.U. > >> (R) ESR = 0.00000000 A.U. > >> (L) LOCAL PSEUDOPOTENTIAL ENERGY = -2.82834506 A.U. > >> (N) N-L PSEUDOPOTENTIAL ENERGY = 1.08020021 A.U. > >> (X) EXCHANGE-CORRELATION ENERGY = -1.57778101 A.U. > >> GRADIENT CORRECTION ENERGY = -0.06456592 A.U. > >> > >> > >> > >>SOURCEMPINOATLAS 1 processor > >> (K+E1+L+N+X) TOTAL ENERGY = -5.30472355 A.U. > >> (K) KINETIC ENERGY = 3.23978713 A.U. > >> (E1=A-S+R) ELECTROSTATIC ENERGY = -5.21847556 A.U. > >> (S) ESELF = 5.31923041 A.U. > >> (R) ESR = 0.00000000 A.U. > >> (L) LOCAL PSEUDOPOTENTIAL ENERGY = -2.82834506 A.U. > >> (N) N-L PSEUDOPOTENTIAL ENERGY = 1.08020021 A.U. > >> (X) EXCHANGE-CORRELATION ENERGY = -1.57789028 A.U. > >> GRADIENT CORRECTION ENERGY = -0.06456999 A.U. > >> > >> > >> > >>SOURCEMPINOATLAS 2 processoren > >> (K+E1+L+N+X) TOTAL ENERGY = -5.30491191 A.U. > >> (K) KINETIC ENERGY = 3.23978713 A.U. > >> (E1=A-S+R) ELECTROSTATIC ENERGY = -5.21851553 A.U. > >> (S) ESELF = 5.31923041 A.U. > >> (R) ESR = 0.00000000 A.U. > >> (L) LOCAL PSEUDOPOTENTIAL ENERGY = -2.82834506 A.U. > >> (N) N-L PSEUDOPOTENTIAL ENERGY = 1.08020021 A.U. > >> (X) EXCHANGE-CORRELATION ENERGY = -1.57803866 A.U. > >> GRADIENT CORRECTION ENERGY = -0.06462282 A.U. > >> > >>SOURCEMPIATLAS 1 processor > >> (K+E1+L+N+X) TOTAL ENERGY = -5.30460928 A.U. > >> (K) KINETIC ENERGY = 3.23978713 A.U. > >> (E1=A-S+R) ELECTROSTATIC ENERGY = -5.21844302 A.U. > >> (S) ESELF = 5.31923041 A.U. > >> (R) ESR = 0.00000000 A.U. > >> (L) LOCAL PSEUDOPOTENTIAL ENERGY = -2.82834506 A.U. > >> (N) N-L PSEUDOPOTENTIAL ENERGY = 1.08020021 A.U. > >> (X) EXCHANGE-CORRELATION ENERGY = -1.57780855 A.U. > >> GRADIENT CORRECTION ENERGY = -0.06456282 A.U. > >> > >> > >>SOURCEMPIATLAS 2 processoren > >> (K+E1+L+N+X) TOTAL ENERGY = -5.30469705 A.U. > >> (K) KINETIC ENERGY = 3.23978713 A.U. > >> (E1=A-S+R) ELECTROSTATIC ENERGY = -5.21845926 A.U. > >> (S) ESELF = 5.31923041 A.U. > >> (R) ESR = 0.00000000 A.U. > >> (L) LOCAL PSEUDOPOTENTIAL ENERGY = -2.82834506 A.U. > >> (N) N-L PSEUDOPOTENTIAL ENERGY = 1.08020021 A.U. > >> (X) EXCHANGE-CORRELATION ENERGY = -1.57788008 A.U. > >> GRADIENT CORRECTION ENERGY = -0.06459670 A.U. > >> > >> > >>SOURCE > >>(K+E1+L+N+X) TOTAL ENERGY = -5.30458135 A.U. > >> (K) KINETIC ENERGY = 3.23978713 A.U. > >> (E1=A-S+R) ELECTROSTATIC ENERGY = -5.21843460 A.U. > >> (S) ESELF = 5.31923041 A.U. > >> (R) ESR = 0.00000000 A.U. > >> (L) LOCAL PSEUDOPOTENTIAL ENERGY = -2.82834506 A.U. > >> (N) N-L PSEUDOPOTENTIAL ENERGY = 1.08020021 A.U. > >> (X) EXCHANGE-CORRELATION ENERGY = -1.57778903 A.U. > >> GRADIENT CORRECTION ENERGY = -0.06456248 A.U. > >> > >> > >> > >> > >> > >> > >> > >>-- > >>----------------------------------------------------------------------- > >>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 > >>---------------------------------------------------------- > >> > >>----------------------------------------------------------------------- > >>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 > >> > >> > >> > > -- > ----------------------------------------------------------------------- > 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 hutter at pci.unizh.ch Wed Mar 5 11:42:53 2003 From: hutter at pci.unizh.ch (Juerg Hutter) Date: Wed, 5 Mar 2003 11:42:53 +0100 (MET) Subject: [CPMD-list] Address =?iso-8859-1?q?Error=3F?= In-Reply-To: <200303041959.h24JxlJ27321@uni02mr.unity.ncsu.edu> References: <200303041959.h24JxlJ27321@uni02mr.unity.ncsu.edu> Message-ID: Hi I couldn't reproduce your errors. However, I only tested it with normconserving PP, not USPP's. Anyway, I strongly advice you to use the FUNCTIONAL xxx keyword to specify the functionals. This way you can be sure that you are using a meaningfull combination of x and c functionals. The functional you have specified in your first mail for example is missing a local exchange part! 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, 4 Mar 2003, Erik Santiso wrote: > > Hi again. I've been experimenting with the "LDA CORRELATION" keywords and it seems that whenever I choose anything other than the default (Pade) I get an address error. I tried compiling the code on an Alpha machine and I get a different error message (divide by zero). Any ideas? > > Thanks! > > Erik. > > -------------------------------------------------------- > I've taken a vow of poverty. To annoy me, send me money. > > _______________________________________________ > 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 Mar 5 12:36:28 2003 From: veronique.vanspeybroeck at rug.ac.be (Veronique Van Speybroeck) Date: Wed, 05 Mar 2003 12:36:28 +0100 Subject: [CPMD-list] PC-PGI-MPI and testresults References: <200302281437.PAA16814@cpmd.org> <3E5F7834.3010109@rug.ac.be> <3E64B94F.9070305@rug.ac.be> Message-ID: <3E65E13C.2030300@rug.ac.be> Dear Juerg, I indeed did this final test, with very tight convergence criteria and I get now the same results. As you told the way towards the final results can however differ depending on the code you use. Thanks veronique Juerg Hutter wrote: >Dear Veronique > >CPMD uses for perfomance reasons initialization and >optimization procedures that depend on the number >of CPU's used. This means that the way a run converges >may be different if you use a serial or parallel >executable. If the convergence criteria is set to be >very tight, the final results should, however, be >identical. > >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, 4 Mar 2003, Veronique Van Speybroeck wrote: > > > >>Dear all, >> >>I now compiled the code again without the atlas libraries. The problem >>is not related with this. >> >>I then started from the same restart file three times using following >>commands : >>cpmd.x C.inp > C.out >>mpirun -np 1 cpmdmpi.x C.inp > C1.out >>mpirun -np 2 cpmdmpi.x C.inp > C2.out >> >>as inputfile I used : >>&CPMD >> RESTART ALL >> OPTIMIZE WAVEFUNCTION >> MAXSTEP >> 1 >> LSD >>&END >> >>&SYSTEM >> SYMMETRY >> 1 >> CELL >> 7.0 1.0 1.0 0.0 0.0 0.0 >> CUTOFF >> 25. >> MULTIPLICITY >> 3 >>&END >> >>&ATOMS >>*C_VDB_U BINARY NEWF >> 1 1 2 >> 1 >> 0.0 0.0 0.0 >>&END >> >>&DFT >> LDA CORRELATION PZ >> FUNCTIONAL BP >> GC-CUTOFF >> 5.D-7 >>&END >> >>so I only did one step. In this case I get the same energies three times. >> >>Still when I start from the same inputfile without restarting and also >>doing one step, I get slightly different energies . I still do not know >>which options or settings are different in the three codes (not >>parallel, parallel on one processor, parallel on two processors). >> >> From the above results I must conclude that the initial guess for the >>wavefunctions is determining. Is this correct ? >> >>I think the problem is moreless solved. However I am not able to trace >>the origin of the differences that remain when not restarting from the >>same restart file. Maybe somebody of you knows? >> >>thanks anyway for all the usefull help >> >>veronique >> >>Juerg Hutter wrote: >> >> >> >>>Hi >>> >>>have a look at this mail >>> >>>http://www.cpmd.org/pipermail/cpmd-list/2003-February/000693.html >>> >>>If you still get different results for serial and parallel >>>jobs there might be a problem with your system (hardware >>>or software) or you found a new CPMD bug. >>> >>>greetings >>> >>>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 Fri, 28 Feb 2003, Veronique Van Speybroeck wrote: >>> >>> >>> >>> >>> >>>>Dear all, >>>> >>>>thanks first for all your help, I now succeeded in compiling the code to >>>>construct a parallel version and also the Vanderbilt pseudopotentials >>>>are properly read in. >>>> >>>>Now I have done some simple test runs on one Carbon atom both with >>>>Vanderbilt and Martin Trouiller pseudopotentials and with different >>>>compilations of the code. The results for the energy are given at the >>>>bottom of this email message. It seems that I get slightly different >>>>energy results depending on the flags I use in the makefile (which I can >>>>understand since, other libraries are used), the number of processors a >>>>parallel code is run on (this seems very strange to me, since I then >>>>start from the same executable), the parallel and not parallel code. >>>>The results are qualitatively the same for the Trouiller Martin PP's, >>>>these results are only given for completeness. >>>> >>>>Are those things normal? >>>> >>>>Thanks in advance >>>> >>>>veronique >>>> >>>> >>>> >>>>C Vanderbilt pseudopotentials : >>>>SOURCENOATLAS >>>>NOT PARALLEL with following flags >>>>SRC = . >>>>DEST = . >>>>BIN = . >>>>#QMMM_FLAGS = -D__QMECHCOUPL >>>>#QMMM_LIBS = -L. -lmm >>>>FFLAGS = -Mr8 -Msignextend -Msecond_underscore >>>>LFLAGS = -llapack -lblas $(QMMM_LIBS) >>>>CFLAGS = >>>>CPP = /lib/cpp -P -C -traditional >>>>CPPFLAGS = -D__Linux -D__PGI -DLAPACK -DFFT_DEFAULT >>>>CC = gcc -O2 -Wall >>>>FC = pgf90 -c -fast >>>>LD = pgf90 -fast >>>>AR = >>>> >>>>(K+E1+L+N+X) TOTAL ENERGY = -5.42206348 A.U. >>>>(K) KINETIC ENERGY = 2.99486758 A.U. >>>>(E1=A-S+R) ELECTROSTATIC ENERGY = -5.24561528 A.U. >>>>(S) ESELF = 5.31923041 A.U. >>>>(R) ESR = 0.00000000 A.U. >>>>(L) LOCAL PSEUDOPOTENTIAL ENERGY = -1.90747711 A.U. >>>>(N) N-L PSEUDOPOTENTIAL ENERGY = 0.35662877 A.U. >>>>(X) EXCHANGE-CORRELATION ENERGY = -1.62046743 A.U. >>>> GRADIENT CORRECTION ENERGY = -0.07545803 A.U. >>>> >>>>SOURCEMPINOATLAS 1 processor : >>>>Parellel version with following flags run on one processor >>>>SRC = . >>>>DEST = . >>>>BIN = . >>>>MPI-LIB= -I/usr/include/lam -L/usr/lib/lam -I/usr/include -L/usr/lib >>>>#QMMM_FLAGS = -D__QMECHCOUPL >>>>#QMMM_LIBS = -L. -lmm >>>>FFLAGS = -Mr8 -Msignextend -Msecond_underscore $(MPI-LIB) >>>>LFLAGS = -llapack -lblas $(QMMM_LIBS) $(MPI-LIB) >>>>CFLAGS = >>>>CPP = /lib/cpp -P -C -traditional >>>>CPPFLAGS = -D__Linux -D__PGI -DLAPACK -DFFT_DEFAULT \ >>>> -DPARALLEL -DMP_LIBRARY=__MPI -DMYRINET >>>>CC = mpicc -O2 -Wall >>>>FC = mpif77 -c -fast >>>>LD = mpif77 -fast >>>>AR = >>>> >>>> >>>>(K+E1+L+N+X) TOTAL ENERGY = -5.42196959 A.U. >>>>(K) KINETIC ENERGY = 2.99486758 A.U. >>>>(E1=A-S+R) ELECTROSTATIC ENERGY = -5.24560347 A.U. >>>>(S) ESELF = 5.31923041 A.U. >>>>(R) ESR = 0.00000000 A.U. >>>>(L) LOCAL PSEUDOPOTENTIAL ENERGY = -1.90747711 A.U. >>>>(N) N-L PSEUDOPOTENTIAL ENERGY = 0.35662877 A.U. >>>>(X) EXCHANGE-CORRELATION ENERGY = -1.62038535 A.U. >>>> GRADIENT CORRECTION ENERGY = -0.07541052 A.U. >>>> >>>>SOURCEMPINOATLAS 2 processoren >>>>same as previously but run with two processors >>>> >>>>(K+E1+L+N+X) TOTAL ENERGY = -5.42171352 A.U. >>>>(K) KINETIC ENERGY = 2.99486758 A.U. >>>>(E1=A-S+R) ELECTROSTATIC ENERGY = -5.24556515 A.U. >>>>(S) ESELF = 5.31923041 A.U. >>>>(R) ESR = 0.00000000 A.U. >>>>(L) LOCAL PSEUDOPOTENTIAL ENERGY = -1.90747711 A.U. >>>>(N) N-L PSEUDOPOTENTIAL ENERGY = 0.35662877 A.U. >>>>(X) EXCHANGE-CORRELATION ENERGY = -1.62016761 A.U. >>>> GRADIENT CORRECTION ENERGY = -0.07531574 A.U. >>>> >>>> >>>>SOURCEMPIATLAS 1 processor >>>>Parallel version with following flags >>>>SRC = . >>>>DEST = . >>>>BIN = . >>>>MPI-LIB= -I/usr/include/lam -L/usr/lib/lam -I/usr/include -L/usr/lib >>>>#QMMM_FLAGS = -D__QMECHCOUPL >>>>#QMMM_LIBS = -L. -lmm >>>>FFLAGS = -Mr8 -Msignextend -Msecond_underscore $(MPI-LIB) >>>>LFLAGS = -llapack -lf77blas -latlas $(QMMM_LIBS) $(MPI-LIB) >>>>CFLAGS = >>>>CPP = /lib/cpp -P -C -traditional >>>>CPPFLAGS = -D__Linux -D__PGI -DLAPACK -DFFT_DEFAULT \ >>>> -DPARALLEL -DMP_LIBRARY=__MPI -DMYRINET >>>>CC = mpicc -O2 -Wall >>>>FC = mpif77 -c -fast >>>>LD = mpif77 -fast >>>>AR = >>>> >>>> >>>> >>>>(K+E1+L+N+X) TOTAL ENERGY = -5.42201709 A.U. >>>>(K) KINETIC ENERGY = 2.99486758 A.U. >>>>(E1=A-S+R) ELECTROSTATIC ENERGY = -5.24560828 A.U. >>>>(S) ESELF = 5.31923041 A.U. >>>>(R) ESR = 0.00000000 A.U. >>>>(L) LOCAL PSEUDOPOTENTIAL ENERGY = -1.90747711 A.U. >>>>(N) N-L PSEUDOPOTENTIAL ENERGY = 0.35662877 A.U. >>>>(X) EXCHANGE-CORRELATION ENERGY = -1.62042804 A.U. >>>> GRADIENT CORRECTION ENERGY = -0.07544533 A.U. >>>> >>>> >>>>SOURCEMPIATLAS 2 processoren >>>>same as previously but with two processors >>>> >>>>(K+E1+L+N+X) TOTAL ENERGY = -5.42168874 A.U. >>>>(K) KINETIC ENERGY = 2.99486758 A.U. >>>>(E1=A-S+R) ELECTROSTATIC ENERGY = -5.24556230 A.U. >>>>(S) ESELF = 5.31923041 A.U. >>>>(R) ESR = 0.00000000 A.U. >>>>(L) LOCAL PSEUDOPOTENTIAL ENERGY = -1.90747711 A.U. >>>>(N) N-L PSEUDOPOTENTIAL ENERGY = 0.35662877 A.U. >>>>(X) EXCHANGE-CORRELATION ENERGY = -1.62014568 A.U. >>>> GRADIENT CORRECTION ENERGY = -0.07530204 A.U. >>>> >>>>SOURCE >>>> >>>>C Martin Trouiller pseudopotentials >>>>SOURCENOATLAS >>>>(K+E1+L+N+X) TOTAL ENERGY = -5.30456829 A.U. >>>>(K) KINETIC ENERGY = 3.23978713 A.U. >>>>(E1=A-S+R) ELECTROSTATIC ENERGY = -5.21842956 A.U. >>>>(S) ESELF = 5.31923041 A.U. >>>>(R) ESR = 0.00000000 A.U. >>>>(L) LOCAL PSEUDOPOTENTIAL ENERGY = -2.82834506 A.U. >>>>(N) N-L PSEUDOPOTENTIAL ENERGY = 1.08020021 A.U. >>>>(X) EXCHANGE-CORRELATION ENERGY = -1.57778101 A.U. >>>> GRADIENT CORRECTION ENERGY = -0.06456592 A.U. >>>> >>>> >>>> >>>>SOURCEMPINOATLAS 1 processor >>>>(K+E1+L+N+X) TOTAL ENERGY = -5.30472355 A.U. >>>>(K) KINETIC ENERGY = 3.23978713 A.U. >>>>(E1=A-S+R) ELECTROSTATIC ENERGY = -5.21847556 A.U. >>>>(S) ESELF = 5.31923041 A.U. >>>>(R) ESR = 0.00000000 A.U. >>>>(L) LOCAL PSEUDOPOTENTIAL ENERGY = -2.82834506 A.U. >>>>(N) N-L PSEUDOPOTENTIAL ENERGY = 1.08020021 A.U. >>>>(X) EXCHANGE-CORRELATION ENERGY = -1.57789028 A.U. >>>> GRADIENT CORRECTION ENERGY = -0.06456999 A.U. >>>> >>>> >>>> >>>>SOURCEMPINOATLAS 2 processoren >>>>(K+E1+L+N+X) TOTAL ENERGY = -5.30491191 A.U. >>>>(K) KINETIC ENERGY = 3.23978713 A.U. >>>>(E1=A-S+R) ELECTROSTATIC ENERGY = -5.21851553 A.U. >>>>(S) ESELF = 5.31923041 A.U. >>>>(R) ESR = 0.00000000 A.U. >>>>(L) LOCAL PSEUDOPOTENTIAL ENERGY = -2.82834506 A.U. >>>>(N) N-L PSEUDOPOTENTIAL ENERGY = 1.08020021 A.U. >>>>(X) EXCHANGE-CORRELATION ENERGY = -1.57803866 A.U. >>>> GRADIENT CORRECTION ENERGY = -0.06462282 A.U. >>>> >>>>SOURCEMPIATLAS 1 processor >>>>(K+E1+L+N+X) TOTAL ENERGY = -5.30460928 A.U. >>>>(K) KINETIC ENERGY = 3.23978713 A.U. >>>>(E1=A-S+R) ELECTROSTATIC ENERGY = -5.21844302 A.U. >>>>(S) ESELF = 5.31923041 A.U. >>>>(R) ESR = 0.00000000 A.U. >>>>(L) LOCAL PSEUDOPOTENTIAL ENERGY = -2.82834506 A.U. >>>>(N) N-L PSEUDOPOTENTIAL ENERGY = 1.08020021 A.U. >>>>(X) EXCHANGE-CORRELATION ENERGY = -1.57780855 A.U. >>>> GRADIENT CORRECTION ENERGY = -0.06456282 A.U. >>>> >>>> >>>>SOURCEMPIATLAS 2 processoren >>>>(K+E1+L+N+X) TOTAL ENERGY = -5.30469705 A.U. >>>>(K) KINETIC ENERGY = 3.23978713 A.U. >>>>(E1=A-S+R) ELECTROSTATIC ENERGY = -5.21845926 A.U. >>>>(S) ESELF = 5.31923041 A.U. >>>>(R) ESR = 0.00000000 A.U. >>>>(L) LOCAL PSEUDOPOTENTIAL ENERGY = -2.82834506 A.U. >>>>(N) N-L PSEUDOPOTENTIAL ENERGY = 1.08020021 A.U. >>>>(X) EXCHANGE-CORRELATION ENERGY = -1.57788008 A.U. >>>> GRADIENT CORRECTION ENERGY = -0.06459670 A.U. >>>> >>>> >>>>SOURCE >>>>(K+E1+L+N+X) TOTAL ENERGY = -5.30458135 A.U. >>>>(K) KINETIC ENERGY = 3.23978713 A.U. >>>>(E1=A-S+R) ELECTROSTATIC ENERGY = -5.21843460 A.U. >>>>(S) ESELF = 5.31923041 A.U. >>>>(R) ESR = 0.00000000 A.U. >>>>(L) LOCAL PSEUDOPOTENTIAL ENERGY = -2.82834506 A.U. >>>>(N) N-L PSEUDOPOTENTIAL ENERGY = 1.08020021 A.U. >>>>(X) EXCHANGE-CORRELATION ENERGY = -1.57778903 A.U. >>>> GRADIENT CORRECTION ENERGY = -0.06456248 A.U. >>>> >>>> >>>> >>>> >>>> >>>> >>>> >>>>-- >>>>----------------------------------------------------------------------- >>>>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 >>>>---------------------------------------------------------- >>>> >>>>----------------------------------------------------------------------- >>>>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 >>>> >>>> >>>> >>>> >>>> >>-- >>----------------------------------------------------------------------- >>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 >> >> >> >_______________________________________________ >CPMD-list mailing list >CPMD-list at cpmd.org >http://www.cpmd.org/mailman/listinfo/cpmd-list > > -- ----------------------------------------------------------------------- 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 ----------------------------------------------------------------------- -------------- next part -------------- An HTML attachment was scrubbed... URL: http://cpmd.org/pipermail/cpmd-list/attachments/20030305/0b97ef85/attachment.html From eesantis at unity.ncsu.edu Wed Mar 5 16:10:56 2003 From: eesantis at unity.ncsu.edu (Erik Santiso) Date: Wed, 05 Mar 2003 10:10:56 -500 Subject: [CPMD-list] Address =?iso-8859-1?q?Error=3F?= In-Reply-To: Message-ID: <200303051510.h25FAuM27005@uni01mr.unity.ncsu.edu> You're right. I added the local exchange part later, but it still gave me the same error. The problem with using FUNCTIONAL xxx is that the program always seems to choose the Pade functional for the local XC. The program from Dr. Vanderbilt uses PZ for the local correlation. I can send you the PP files (not to the list) if you want to give it another try. They're about 180kb total. Thanks a lot! Erik. -------------------------------------------------------- I've taken a vow of poverty. To annoy me, send me money. > Hi > > I couldn't reproduce your errors. However, I only > tested it with normconserving PP, not USPP's. > Anyway, I strongly advice you to use the > FUNCTIONAL xxx > keyword to specify the functionals. This way > you can be sure that you are using a meaningfull > combination of x and c functionals. > The functional you have specified in your first > mail for example is missing a local exchange part! > > 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 carlospi at estudiantes.fisica.unal.edu.co Wed Mar 5 18:34:29 2003 From: carlospi at estudiantes.fisica.unal.edu.co (Pinilla Castellanos Carlos) Date: Wed, 5 Mar 2003 12:34:29 -0500 (COT) Subject: [CPMD-list] question Message-ID: hello all How can i calculate the free energy of Si atom? the option ISOLATED in symmetry is used?, send me examples please. thanks for your help Carlos From carlospi at estudiantes.fisica.unal.edu.co Thu Mar 6 15:17:43 2003 From: carlospi at estudiantes.fisica.unal.edu.co (Pinilla Castellanos Carlos) Date: Thu, 6 Mar 2003 09:17:43 -0500 (COT) Subject: [CPMD-list] help Message-ID: hi, all I trying of optimize the parameter of red in Si, my input file is &CPMD RESTART WAVEFUNCTIONS LATEST OPTIMIZE WAVEFUNCTION SPLINE 5000 &END &SYSTEM SYMMETRY 1 CELL 11.0 1.0 1.0 0.0 0.0 0.0 CUTOFF 40. SCALE TESR 4 4 4 &END &ATOMS *SI_SGS KLEINMAN-BYLANDER LMAX=P 8 0.0 0.0 0.0 0.5 0.5 0.0 0.5 0.0 0.5 0.0 0.5 0.5 0.25 0.25 0.25 0.25 0.75 0.75 0.75 0.25 0.75 0.75 0.75 0.25 &END &DFT FUNCTIONAL DFT &END &END the result is a=5.6784 Angstrom and the theory the Si parameter is 5.43 A, how can i better the result parameter? thanks for your help Carlos From duaj at fudan.edu Thu Mar 6 15:49:22 2003 From: duaj at fudan.edu (Aijun) Date: Thu, 6 Mar 2003 15:49:22 +0100 Subject: [CPMD-list] Problem on compiling parallelized CPMD-3.7.1 version on PC-PGI-MPI!! Message-ID: <000801c2e3ef$94c6ca60$60658495@mater.unimib.it> Dear colleagues, I have successfully compiled the new version CPMD on PC-PGI, but met some problems on the Parralized one on PC_PGI-MPI! The followings is the message at the end of compiling process: my_para.o: In function `my_start__': my_para.o(.text+0x1c): undefined reference to `mpi_init__' my_para.o: In function `my_end__': my_para.o(.text+0xfcf): undefined reference to `mpi_finalize__' my_para.o: In function `my_group__': my_para.o(.text+0x100e): undefined reference to `mpi_comm_group__' my_para.o(.text+0x103d): undefined reference to `mpi_group_incl__' my_para.o(.text+0x1064): undefined reference to `mpi_comm_create__' my_para.o: In function `my_stopall__': my_para.o(.text+0x10cd): undefined reference to `mpi_abort__' my_para.o: In function `my_sync__': my_para.o(.text+0x10ff): undefined reference to `mpi_barrier__' my_para.o: In function `my_environ__': my_para.o(.text+0x117d): undefined reference to `mpi_comm_rank__' my_para.o(.text+0x119b): undefined reference to `mpi_comm_size__' my_para.o: In function `my_bcast__': my_para.o(.text+0x126a): undefined reference to `mpi_bcast__' my_para.o: In function `my_bsend__': my_para.o(.text+0x1643): undefined reference to `mpi_send__' my_para.o: In function `my_brecv__': my_para.o(.text+0x171c): undefined reference to `mpi_recv__' my_para.o: In function `my_concat__': my_para.o(.text+0x17c1): undefined reference to `mpi_allgather__' my_para.o: In function `my_trans__': my_para.o(.text+0x18c9): undefined reference to `mpi_alltoall__' my_para.o: In function `my_combine__': my_para.o(.text+0x1a20): undefined reference to `mpi_allreduce__' my_para.o(.text+0x1a77): undefined reference to `mpi_allreduce__' my_para.o(.text+0x1ae0): undefined reference to `mpi_allreduce__' my_para.o(.text+0x1b49): undefined reference to `mpi_allreduce__' my_para.o(.text+0x1b9e): undefined reference to `mpi_allreduce__' my_para.o: In function `my_shift__': my_para.o(.text+0x1c8a): undefined reference to `mpi_comm_rank__' my_para.o(.text+0x1cd7): undefined reference to `mpi_comm_size__' my_para.o(.text+0x1d9d): undefined reference to `mpi_isend__' my_para.o(.text+0x1e15): undefined reference to `mpi_recv__' make: *** [cpmd.x] Error 1 Would you be so kind to help me solve this problem? Thanks in advance! Best regards, A.J.Du -------------- next part -------------- An HTML attachment was scrubbed... URL: http://cpmd.org/pipermail/cpmd-list/attachments/20030306/bfcce7ec/attachment.html From axel.kohlmeyer at theochem.ruhr-uni-bochum.de Thu Mar 6 20:13:28 2003 From: axel.kohlmeyer at theochem.ruhr-uni-bochum.de (Axel Kohlmeyer) Date: Thu, 06 Mar 2003 20:13:28 +0100 Subject: [CPMD-list] Problem on compiling parallelized CPMD-3.7.1 version on PC-PGI-MPI!! In-Reply-To: <000801c2e3ef$94c6ca60$60658495@mater.unimib.it> Message-ID: <200303061913.h26JDSh04477@yello.theochem.ruhr-uni-bochum.de> On Thu, 6 Mar 2003 15:49:22 +0100 "Aijun" wrote: > > Dear colleagues, > =20 > I have successfully compiled the new version CPMD on PC-PGI, but met = > some problems on the Parralized one on PC_PGI-MPI! The followings is the = > message at the end of compiling process: > > my_para.o: In function `my_start__': > my_para.o(.text+0x1c): undefined reference to `mpi_init__' > my_para.o: In function `my_end__': > my_para.o(.text+0xfcf): undefined reference to `mpi_finalize__' > my_para.o: In function `my_group__': > my_para.o(.text+0x100e): undefined reference to `mpi_comm_group__' > my_para.o(.text+0x103d): undefined reference to `mpi_group_incl__' > my_para.o(.text+0x1064): undefined reference to `mpi_comm_create__' hi! remove '-Msecond_underscore' from FFLAGS and recompile (make clean; make). cheers, axel. > my_para.o: In function `my_stopall__': > my_para.o(.text+0x10cd): undefined reference to `mpi_abort__' > my_para.o: In function `my_sync__': > my_para.o(.text+0x10ff): undefined reference to `mpi_barrier__' > my_para.o: In function `my_environ__': > my_para.o(.text+0x117d): undefined reference to `mpi_comm_rank__' > my_para.o(.text+0x119b): undefined reference to `mpi_comm_size__' > my_para.o: In function `my_bcast__': > my_para.o(.text+0x126a): undefined reference to `mpi_bcast__' > my_para.o: In function `my_bsend__': > my_para.o(.text+0x1643): undefined reference to `mpi_send__' > my_para.o: In function `my_brecv__': > my_para.o(.text+0x171c): undefined reference to `mpi_recv__' > my_para.o: In function `my_concat__': > my_para.o(.text+0x17c1): undefined reference to `mpi_allgather__' > my_para.o: In function `my_trans__': > my_para.o(.text+0x18c9): undefined reference to `mpi_alltoall__' > my_para.o: In function `my_combine__': > my_para.o(.text+0x1a20): undefined reference to `mpi_allreduce__' > my_para.o(.text+0x1a77): undefined reference to `mpi_allreduce__' > my_para.o(.text+0x1ae0): undefined reference to `mpi_allreduce__' > my_para.o(.text+0x1b49): undefined reference to `mpi_allreduce__' > my_para.o(.text+0x1b9e): undefined reference to `mpi_allreduce__' > my_para.o: In function `my_shift__': > my_para.o(.text+0x1c8a): undefined reference to `mpi_comm_rank__' > my_para.o(.text+0x1cd7): undefined reference to `mpi_comm_size__' > my_para.o(.text+0x1d9d): undefined reference to `mpi_isend__' > my_para.o(.text+0x1e15): undefined reference to `mpi_recv__' > make: *** [cpmd.x] Error 1 > > Would you be so kind to help me solve this problem? > > Thanks in advance! > > Best regards, > A.J.Du > ------=_NextPart_000_0005_01C2E3F7.F511B1C0 > Content-Type: text/html; > charset="iso-8859-1" > Content-Transfer-Encoding: quoted-printable > > > > charset=3Diso-8859-1"> > > > > >
Dear colleagues,
>
 
>
I have successfully compiled the new = > version CPMD=20 > on PC-PGI, but met some problems on the Parralized one on PC_PGI-MPI! = > The=20 > followings is the message at the end of compiling process:
>
 
>
my_para.o: In function=20 > `my_start__':
my_para.o(.text+0x1c): undefined reference to=20 > `mpi_init__'
my_para.o: In function = > `my_end__':
my_para.o(.text+0xfcf):=20 > undefined reference to `mpi_finalize__'
my_para.o: In function=20 > `my_group__':
my_para.o(.text+0x100e): undefined reference to=20 > `mpi_comm_group__'
my_para.o(.text+0x103d): undefined reference to=20 > `mpi_group_incl__'
my_para.o(.text+0x1064): undefined reference to=20 > `mpi_comm_create__'
my_para.o: In function=20 > `my_stopall__':
my_para.o(.text+0x10cd): undefined reference to=20 > `mpi_abort__'
my_para.o: In function = > `my_sync__':
my_para.o(.text+0x10ff):=20 > undefined reference to `mpi_barrier__'
my_para.o: In function=20 > `my_environ__':
my_para.o(.text+0x117d): undefined reference to=20 > `mpi_comm_rank__'
my_para.o(.text+0x119b): undefined reference to=20 > `mpi_comm_size__'
my_para.o: In function=20 > `my_bcast__':
my_para.o(.text+0x126a): undefined reference to=20 > `mpi_bcast__'
my_para.o: In function=20 > `my_bsend__':
my_para.o(.text+0x1643): undefined reference to=20 > `mpi_send__'
my_para.o: In function = > `my_brecv__':
my_para.o(.text+0x171c):=20 > undefined reference to `mpi_recv__'
my_para.o: In function=20 > `my_concat__':
my_para.o(.text+0x17c1): undefined reference to=20 > `mpi_allgather__'
my_para.o: In function=20 > `my_trans__':
my_para.o(.text+0x18c9): undefined reference to=20 > `mpi_alltoall__'
my_para.o: In function=20 > `my_combine__':
my_para.o(.text+0x1a20): undefined reference to=20 > `mpi_allreduce__'
my_para.o(.text+0x1a77): undefined reference to=20 > `mpi_allreduce__'
my_para.o(.text+0x1ae0): undefined reference to=20 > `mpi_allreduce__'
my_para.o(.text+0x1b49): undefined reference to=20 > `mpi_allreduce__'
my_para.o(.text+0x1b9e): undefined reference to=20 > `mpi_allreduce__'
my_para.o: In function=20 > `my_shift__':
my_para.o(.text+0x1c8a): undefined reference to=20 > `mpi_comm_rank__'
my_para.o(.text+0x1cd7): undefined reference to=20 > `mpi_comm_size__'
my_para.o(.text+0x1d9d): undefined reference to=20 > `mpi_isend__'
my_para.o(.text+0x1e15): undefined reference to=20 > `mpi_recv__'
make: *** [cpmd.x] Error 1
>
Would you be so kind to help me solve = > this=20 > problem?
>
 
>
Thanks in advance!
>
 
>
Best regards,
>
A.J.Du
> > ------=_NextPart_000_0005_01C2E3F7.F511B1C0-- > > > > ____________________________ > BN3 Hosted Customer Service Solution, basic service FREE. > CRM enable your web site in 5 minutes! http://www.bn3.com > _______________________________________________ > 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 rjsa at mail.shcnc.ac.cn Fri Mar 7 09:36:35 2003 From: rjsa at mail.shcnc.ac.cn (Rongjian Sa) Date: Fri, 7 Mar 2003 16:36:35 +0800 Subject: [CPMD-list] Dummy usage in CPMD Message-ID: <200303080036.h280aG9B000731@mail.shcnc.ac.cn> Dear Everyone. I have defined the dummy atoms in CPMD input file. But I did not know how to constraint the distance between the dummy atoms and the real atoms. So I wander who can tell me how to write the input file. Thank you! Sincerely yours, Rongjian Sa -------------- next part -------------- An HTML attachment was scrubbed... URL: http://cpmd.org/pipermail/cpmd-list/attachments/20030307/3b8d2985/attachment.html From rjsa at mail.shcnc.ac.cn Fri Mar 7 09:49:07 2003 From: rjsa at mail.shcnc.ac.cn (Rongjian Sa) Date: Fri, 7 Mar 2003 16:49:7 +0800 Subject: [CPMD-list] Dummy atoms Message-ID: <200303080048.h280ml9B000891@mail.shcnc.ac.cn> Dear Everyone, Also I wander if you can tell me how to export the dummy atoms in MD simulations. For example, we can visualize the dummy atoms in TRAJECTORY or MOVIE file. Thank you! Sincerely, Rongjian Sa -------------- next part -------------- An HTML attachment was scrubbed... URL: http://cpmd.org/pipermail/cpmd-list/attachments/20030307/d4fc7a4b/attachment.html From rachel at crypt.u-strasbg.fr Fri Mar 7 17:36:33 2003 From: rachel at crypt.u-strasbg.fr (Rachel SCHURHAMMER) Date: Fri, 7 Mar 2003 17:36:33 +0100 Subject: [CPMD-list] Strontium pseudo In-Reply-To: References: Message-ID: <20030307163709.98775FB853@chimie.u-strasbg.fr> Hi, I am looking for a pseudopotential for strontium or calcium, thas someone have information concerning these kind of ions ... Thanks for your help Rachel -- Dr. Rachel Schurhammer Universit? Louis Pasteur Laboratoire MSM - UMR 7551 4, rue Blaise Pascal F-67070 Strasbourg Cedex Tel : +33 03.90.24.15.51 From tao612 at yahoo.com Fri Mar 7 17:59:30 2003 From: tao612 at yahoo.com (Peng Tao) Date: Fri, 7 Mar 2003 08:59:30 -0800 (PST) Subject: [CPMD-list] Why I did get my account and password to download cpmd? Message-ID: <20030307165930.29988.qmail@web10805.mail.yahoo.com> Dear cpmders: I have filled out the application for download the cpmd, but did hear from them so far. I need this software do my research. Any suggestion about getting it soon? Thank you! Peng Tao Chemistry Department The Ohio State University --------------------------------- Do you Yahoo!? Yahoo! Tax Center - forms, calculators, tips, and more -------------- next part -------------- An HTML attachment was scrubbed... URL: http://cpmd.org/pipermail/cpmd-list/attachments/20030307/432ed2d1/attachment.html From gaia3_71_03 at yahoo.com Fri Mar 7 21:32:07 2003 From: gaia3_71_03 at yahoo.com (Gayathri Narayanan) Date: Fri, 7 Mar 2003 12:32:07 -0800 (PST) Subject: [CPMD-list] Problem with reconstruction In-Reply-To: <200303061913.h26JDSh04477@yello.theochem.ruhr-uni-bochum.de> Message-ID: <20030307203207.39862.qmail@web20514.mail.yahoo.com> Hi all, I tried to reconstruct a III-V semiconductor by generating a lattice with a simulated lattice constant value. However, I did not find any change in the coordinates, despite the energy value progressively getting stabilized within a few 100 steps. I need to quench the system to 0 Kelvin, so I used an annealing rate of 0.85. Here's the part of the main input file: &CPMD MOLECULAR DYNAMICS RESTART WAVEFUNCTION LATEST WAVEFUNCTION COORDINATES ACCUMULATORS HESSIAN VELOCITIES NOSEE NOSEP NOSEC BIG MEMORY KOHN-SHAM ENERGIES ON 0 TIMESTEP 7 ANNEALING 0.85 MAXSTEP 500 EMASS 1100.0 DUAL 4 PRINT INFO 250 STORE 250 RESTFILE 2 RHOOUT &END I ran the MD routine after performing an optimization routine for a few 100 steps. Any suggestions would be welcome. Thanks, Gai __________________________________________________ Do you Yahoo!? Yahoo! Tax Center - forms, calculators, tips, more http://taxes.yahoo.com/ From hutter at pci.unizh.ch Sat Mar 8 19:04:34 2003 From: hutter at pci.unizh.ch (Juerg Hutter) Date: Sat, 8 Mar 2003 19:04:34 +0100 (MET) Subject: [CPMD-list] Problem with reconstruction In-Reply-To: <20030307203207.39862.qmail@web20514.mail.yahoo.com> References: <20030307203207.39862.qmail@web20514.mail.yahoo.com> Message-ID: Hi I'm sorry but from your mail it is absolutely unclear what went wrong. Can you send the output to the list? 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 Fri, 7 Mar 2003, Gayathri Narayanan wrote: > > Hi all, > > I tried to reconstruct a III-V semiconductor by > generating a lattice with a simulated lattice constant > value. However, I did not find any change in the > coordinates, despite the energy value progressively > getting stabilized within a few 100 steps. > I need to quench the system to 0 Kelvin, so I used an > annealing rate of 0.85. Here's the > part of the main input file: > > &CPMD > MOLECULAR DYNAMICS > RESTART WAVEFUNCTION LATEST WAVEFUNCTION > COORDINATES ACCUMULATORS HESSIAN VELOCITIES NOSEE > NOSEP NOSEC > BIG MEMORY > KOHN-SHAM ENERGIES ON > 0 > TIMESTEP > 7 > ANNEALING > 0.85 > MAXSTEP > 500 > EMASS > 1100.0 > DUAL > 4 > PRINT INFO > 250 > STORE > 250 > RESTFILE > 2 > RHOOUT > &END > > > I ran the MD routine after performing an optimization > routine for a few 100 steps. > Any suggestions would be welcome. > > Thanks, > Gai > > > __________________________________________________ > Do you Yahoo!? > Yahoo! Tax Center - forms, calculators, tips, more > http://taxes.yahoo.com/ > _______________________________________________ > CPMD-list mailing list > CPMD-list at cpmd.org > http://www.cpmd.org/mailman/listinfo/cpmd-list > From hwsheng at jhu.edu Sun Mar 9 17:45:33 2003 From: hwsheng at jhu.edu (HW Sheng) Date: Sun, 09 Mar 2003 11:45:33 -0500 Subject: [CPMD-list] HGH type pseudopotentials References: <3E5CA21D.8090703@rug.ac.be> <200302271050.h1RAojL27347@magadino.cscs.ch> <3E5DF18E.7000809@rug.ac.be> <200302271650.h1RGo1929236@magadino.cscs.ch> Message-ID: <005401c2e65b$4d80e320$a567dc80@mrs.jhu.edu> Dear Prof. Hutter and all: I used HGH type pesudopotentials to simulate transtion metals. I found that the HGH psedopotentials require larger Ecut to achieve full convergence. For instance, in the case of Cu (among other metals), an accutrate energy calculation requires an energy cutoff of 130 to 150 rydberg, which is few times more than other pseudopoentals like TM and USPP. As a result, the enormous numbers of planewaves needed by HGH make the simulation prohibitively slow. As such, I think HGH has no apparent advantages over other types. Would you please comment on this? Thank you, Howard From hutter at pci.unizh.ch Mon Mar 10 11:02:19 2003 From: hutter at pci.unizh.ch (Juerg Hutter) Date: Mon, 10 Mar 2003 11:02:19 +0100 (MET) Subject: [CPMD-list] HGH type pseudopotentials In-Reply-To: <005401c2e65b$4d80e320$a567dc80@mrs.jhu.edu> References: <3E5CA21D.8090703@rug.ac.be> <200302271050.h1RAojL27347@magadino.cscs.ch> <3E5DF18E.7000809@rug.ac.be> <200302271650.h1RGo1929236@magadino.cscs.ch> <005401c2e65b$4d80e320$a567dc80@mrs.jhu.edu> Message-ID: Dear Howard > Dear Prof. Hutter and all: > > I used HGH type pesudopotentials to simulate transtion metals. I found that > the HGH psedopotentials require larger Ecut to achieve full convergence. For > instance, in the case of Cu (among other metals), an accutrate energy > calculation requires an energy cutoff of 130 to 150 rydberg, which is few > times more than other pseudopoentals like TM and USPP. As a result, the That's correct and a typical behavior of this type of PP. > enormous numbers of planewaves needed by HGH make the simulation > prohibitively slow. As such, I think HGH has no apparent advantages over This depends on your computing resources. High cutoffs might be a major drawback on small computers and workstations but might be rather irrelevant on massively parallel computers and vector processors. Simple PP (no USPP) and high cutoffs provide better parallelisation and vectorisation such that often these jobs run at least as fast on high-end computers as low cutoff jobs. > other types. Would you please comment on this? Dual-space PP were developed to be optimally transferable and have optimal properties for real-space algorithms. This can only be achieved if smoothness in Fourier space is sacrificed. Dual-space PP are often used in NON-plane wave based codes or for testing purposes were smoothness is not of importance. regards Juerg Hutter From luminita.jitariu at man.ac.uk Mon Mar 10 11:42:05 2003 From: luminita.jitariu at man.ac.uk (Luminita Jitariu) Date: Mon, 10 Mar 2003 10:42:05 -0000 Subject: [CPMD-list] error message References: <3E5CA21D.8090703@rug.ac.be><200302271050.h1RAojL27347@magadino.cscs.ch> <3E5DF18E.7000809@rug.ac.be><200302271650.h1RGo1929236@magadino.cscs.ch> <005401c2e65b$4d80e320$a567dc80@mrs.jhu.edu> Message-ID: <000701c2e6f1$b29f8220$40505882@mcc.ac.uk> Dear all I recently compiled CPMD the serial version on a Bewolf cluster runing under RedHat Linux, with PC-PGI. Now I compiled PC-PGI-MPI version and during the compilation I do not get any error. However, when I try to run the job with 2 processors the job crushes and I get the following error: tset: standard error: Inappropriate ioctl for device Error: Need to obtain conf in GMPI_OPTS, and GMPI_CONF variables Process aborting... /var/spool/pbs/mom_priv/jobs/3341.master.SC: line 1: 12556 Aborted /home/bohrg/mbdtslj/scratch/NEWCOMP/CPMD-3.7/SOURCE/cpmd.x /home/bohrg/mbdtslj/scratch/NEWCOMP/wf_opt_28w.in /home/bohrg/mbdtslj/scratch/NEWCOMP >/home/bohrg/mbdtslj/scratch/NEWCOMP/wf_opt_28w.out Can anyone tell me what this error means? Thanks Luminita From yoo at phase6b.unl.edu Tue Mar 11 00:19:15 2003 From: yoo at phase6b.unl.edu (Soohaeng Yoo) Date: Mon, 10 Mar 2003 17:19:15 -0600 (CST) Subject: [CPMD-list] Question about Au In-Reply-To: <200303101101.MAA19192@cpmd.org> Message-ID: Hi, Where can I find the proper pseudopotential model for Au? I didn't find any files for the Au atom at a PPLIBNEW directory. Thanks, From Soohaeng Yoo From proffess at mail.ru Tue Mar 11 10:19:14 2003 From: proffess at mail.ru (Sergey) Date: Tue, 11 Mar 2003 12:19:14 +0300 Subject: [CPMD-list] Error compiling on HP Message-ID: Dear All, I cannot compile new CPMD code on HP-UX Itanium2 mashine using HP 2.5 Fortran 90 compiler. I got message: mpif90 -c +Ofast +Odataprefetch +DSnative +U77 +DD64 +externals=equiv_file ./vpsi.f -o ./vpsi.o .//fciAAAa29173.f external subroutine VPSI C$OMP+ IKIND,PSI,C0,C2,IBB) ^ Error 3 at (306:./vpsi.F) : unbalanced parenthesis C$OMP+ TPIBA2,GAKIN,GCKIN,XSKIN,FI,C0,C2,IS1,NOSTAT,FIP1,IS2) ^ Error 3 at (332:./vpsi.F) : unbalanced parenthesis C$OMP+ C2,C0,FI,TPIBA2,IS1,IS2,NOSTAT,FIP1) ^ Error 3 at (348:./vpsi.F) : unbalanced parenthesis external subroutine VPSIMT 3 Errors f90: Errors detected. make: *** [vpsi.o] Error 1 /users/sergey/CPMD-3.7.1/SOURCE 14 % The same error I got without MPI. Do you know this problem? The fortran version is HP 2.5 Thank you, Sergey From axel.kohlmeyer at theochem.ruhr-uni-bochum.de Tue Mar 11 10:29:43 2003 From: axel.kohlmeyer at theochem.ruhr-uni-bochum.de (Axel Kohlmeyer) Date: Tue, 11 Mar 2003 10:29:43 +0100 Subject: [CPMD-list] Error compiling on HP In-Reply-To: Message-ID: <200303110929.h2B9TiH08642@yello.theochem.ruhr-uni-bochum.de> On Tue, 11 Mar 2003 12:19:14 +0300 "Sergey" wrote: > > Dear All, > > I cannot compile new CPMD code on HP-UX Itanium2 mashine using HP 2.5 Fortran 90 compiler. I got message: > > mpif90 -c +Ofast +Odataprefetch +DSnative +U77 +DD64 +externals=equiv_file . /vpsi.f -o ./vpsi.o > .//fciAAAa29173.f > external subroutine VPSI > > C$OMP+ IKIND,PSI,C0,C2,IBB) > ^ > Error 3 at (306:./vpsi.F) : unbalanced parenthesis > > C$OMP+ TPIBA2,GAKIN,GCKIN,XSKIN,FI,C0,C2,IS1,NOSTAT,FIP1,IS2) > ^ > Error 3 at (332:./vpsi.F) : unbalanced parenthesis > > C$OMP+ C2,C0,FI,TPIBA2,IS1,IS2,NOSTAT,FIP1) > ^ > Error 3 at (348:./vpsi.F) : unbalanced parenthesis > external subroutine VPSIMT > > 3 Errors > f90: Errors detected. > make: *** [vpsi.o] Error 1 > /users/sergey/CPMD-3.7.1/SOURCE 14 % > > The same error I got without MPI. > Do you know this problem? The fortran version is HP 2.5 hi sergey, it seems, that your compiler has some problems with the openmp directives. perhaps they have been scrambled during preprocessing. you could try changing '-DPARALLEL' to '-DPARALLEL=parallel'. cheers, axel. > > Thank you, > Sergey > _______________________________________________ > 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 proffess at mail.ru Tue Mar 11 10:47:40 2003 From: proffess at mail.ru (Sergey) Date: Tue, 11 Mar 2003 12:47:40 +0300 Subject: [CPMD-list] Error compiling on HP In-Reply-To: <200303110929.h2B9TiH08642@yello.theochem.ruhr-uni-bochum.de> Message-ID: Dear Axel, my Makefile is: #---------------------------------------------------------------------------- # Makefile for cpmd.x (plane wave electronic calculation) # Configuration: HPUX_IA64-MPI # Creation of Makefile: Mar 11 2003 # on HP-UX hpc4a B.11.20 U ia64 3513465903 unlimited-user license # Author: sergey #---------------------------------------------------------------------------- # SHELL = /bin/sh # #--------------- Default Configuration for HPUX_IA64-MPI --------------- SRC = . DEST = . BIN = . #QMMM_FLAGS = -D__QMECHCOUPL #QMMM_LIBS = -L. -lmm FFLAGS = +Ofast +Odataprefetch +DSnative +U77 +DD64 \ +externals=equiv_file LFLAGS = -Wl,-a,archive_shared +O3 +Oparallel +U77 +DD64 \ -L/opt/mlib/lib/hpux64 -lveclib -llapack -lm $(QMMM_LIBS) CFLAGS = -D__HP +DD64 CPP = /usr/ccs/lbin/cpp CPPFLAGS = -D__HP -DFFT_DEFAULT -DLAPACK -D_PSTAT64 -DPOINTER8 \ -DPARALLEL=parallel -DMP_LIBRARY=__MPI NOOPT_FLAG = CC = mpicc -c -O FC = mpif90 -c LD = mpif90 AR = /usr/bin/ar -r Best wishes, Sergey From hutter at pci.unizh.ch Tue Mar 11 10:48:58 2003 From: hutter at pci.unizh.ch (Juerg Hutter) Date: Tue, 11 Mar 2003 10:48:58 +0100 (MET) Subject: [CPMD-list] Error compiling on HP In-Reply-To: References: Message-ID: Hi there seems to be a problem with OpenMP directives spawning more than one line. Change the code to look like this (in all three places) C$OMP parallel do private(IG,FP,FM) C$OMP+ shared(NGW,I,FI,TPIBA2,IKIND,PSI,C0,C2,IBB) regrads Juerg ---------------------------------------------------------- Juerg Hutter Phone : ++41 1 635 4491 Physical Chemistry Institute FAX : ++41 1 635 6838 University of Zurich E-mail: hutter at pci.unizh.ch Winterthurerstrasse 190 CH-8057 Zurich, Switzerland ---------------------------------------------------------- On Tue, 11 Mar 2003, Sergey wrote: > > Dear All, > > I cannot compile new CPMD code on HP-UX Itanium2 mashine using HP 2.5 Fortran 90 compiler. I got message: > > mpif90 -c +Ofast +Odataprefetch +DSnative +U77 +DD64 +externals=equiv_file ./vpsi.f -o ./vpsi.o > .//fciAAAa29173.f > external subroutine VPSI > > C$OMP+ IKIND,PSI,C0,C2,IBB) > ^ > Error 3 at (306:./vpsi.F) : unbalanced parenthesis > > C$OMP+ TPIBA2,GAKIN,GCKIN,XSKIN,FI,C0,C2,IS1,NOSTAT,FIP1,IS2) > ^ > Error 3 at (332:./vpsi.F) : unbalanced parenthesis > > C$OMP+ C2,C0,FI,TPIBA2,IS1,IS2,NOSTAT,FIP1) > ^ > Error 3 at (348:./vpsi.F) : unbalanced parenthesis > external subroutine VPSIMT > > 3 Errors > f90: Errors detected. > make: *** [vpsi.o] Error 1 > /users/sergey/CPMD-3.7.1/SOURCE 14 % > > The same error I got without MPI. > Do you know this problem? The fortran version is HP 2.5 > > Thank you, > Sergey > _______________________________________________ > CPMD-list mailing list > CPMD-list at cpmd.org > http://www.cpmd.org/mailman/listinfo/cpmd-list > From proffess at mail.ru Tue Mar 11 10:56:20 2003 From: proffess at mail.ru (Sergey) Date: Tue, 11 Mar 2003 12:56:20 +0300 Subject: [CPMD-list] run cpmd.x Message-ID: Dear All, I have compiled CPMD code on Itanium2 platform using Intel compiler and MKL library. But I got: users/sergey/CPMD-3.7.1/SOURCE 10 % ./cpmd.x ./cpmd.x: error while loading shared libraries: libmkl_itp.so: cannot open shared object file: No such file or directory /users/sergey/CPMD-3.7.1/SOURCE 11 % But it library exist! My Makefile is: #---------------------------------------------------------------------------- # Makefile for cpmd.x (plane wave electronic calculation) # Configuration: LINUX_IA64_INTEL # Creation of Makefile: Mar 11 2003 # on Linux hpc1d.ccs.uky.edu 2.4.18-e.12smp #1 SMP Thu Oct 17 15:13:01 EDT 2002 ia64 unknown # Author: hpc1d.ccs.uky.edu!sergey #---------------------------------------------------------------------------- # SHELL = /bin/sh # #--------------- Default Configuration for LINUX_IA64_INTEL --------------- SRC = . DEST = . BIN = . #QMMM_FLAGS = -D__QMECHCOUPL #QMMM_LIBS = -L. -lmm FFLAGS = LFLAGS = -L/opt/intel/mkl/lib/64 -lmkl_itp -lmkl_lapack -lmkl_itp \ -lPEPCF90 -lm -lpthread $(QMMM_LIBS) CFLAGS = -D__alpha CPP = /lib/cpp -P -C -traditional CPPFLAGS = -D__alpha -DPOINTER8 -DLAPACK -DFFT_DEFAULT -DALPHALINUX \ -DMYRINET -DLINUX_IA64_INTEL NOOPT_FLAG = CC = ecc -c -O FC = efc -c LD = efc AR = /usr/bin/ar -r What I must do? Thank you for help Sergey From proffess at mail.ru Tue Mar 11 11:52:28 2003 From: proffess at mail.ru (Sergey) Date: Tue, 11 Mar 2003 13:52:28 +0300 Subject: [CPMD-list] Error compiling on HP Message-ID: Dear Juerg, All Thank you for your help. But I have problem with linking CPMD: ld: Unsatisfied symbol "_Trigstart_v2" in file /opt/mlib/lib/hpux64/liblapack.a[dlarnv.o] ld: Unsatisfied symbol "_Cos_2" in file /opt/mlib/lib/hpux64/liblapack.a[dlarnv.o] 2 errors. make: *** [cpmd.x] Error 1 What is it? Could you help me? Thanks. Sergey From carlospi at estudiantes.fisica.unal.edu.co Tue Mar 11 15:56:06 2003 From: carlospi at estudiantes.fisica.unal.edu.co (Pinilla Castellanos Carlos) Date: Tue, 11 Mar 2003 09:56:06 -0500 (COT) Subject: [CPMD-list] surface Message-ID: hello all How can i make reconstruction of surfaces in CPMD? how working the SURFACE keyword in the inputfile?. Please send me examples thanks for your all time and help. regards Carlos From n.lambropoulos at chem.usyd.edu.au Wed Mar 12 01:04:22 2003 From: n.lambropoulos at chem.usyd.edu.au (Nicholas Lambropoulos) Date: Wed, 12 Mar 2003 11:04:22 +1100 Subject: [CPMD-list] calculating density of states Message-ID: <5.1.0.14.2.20030312110018.0251aec0@alf.chem.usyd.edu.au> Dear cpmd gurus: Would like to know if cpmd is able to directly calculate partial and total density of states. I have noted the density.x & spinden.x files generated from your manual. Are there any scripts either in perl, fortran, etc that may exist out there. I look forward to your advise. Kind Regards, nicholas From artewari at indiatimes.com Wed Mar 12 06:29:27 2003 From: artewari at indiatimes.com (artewari) Date: Wed, 12 Mar 2003 10:59:27 +0530 Subject: [CPMD-list] problems with surface Message-ID: <200303120509.KAA05358@WS0005.indiatimes.com> Hello CPMD friends: I was trying to do some calculations for a bimetallic model cluster Cu-Rh (36 atoms of Cu and 1 atom of Rh) containing just 2 layers. First I tried to do wavefunction optimization and later, I wanted to put couple of organic molecules over the layer. The input file I used for the calculation is given below this. When I tried to do the wavefunction optimization without using the option "SURFACE", I get an energy value around -116000 AU and this value was oscillating between -113000 to -117000. The following are three steps of the calculation. 1738 1.859E+00 5.473E-01 -115750.395940 -1.567E+03 10.96 1739 1.263E+00 3.452E-01 -116693.538377 -9.431E+02 11.09 1740 1.837E+00 5.569E-01 -115997.858927 6.957E+02 11.07 When I used the option "SURFACE" in &SYSTEM section, I got an error as: ATOM TYPE= 2 NUM= 5 6.789029586568773E-002 6.83085362150138 11.3015480061868 ATOM TYPE= 2 NUM= 6 19.6300540501884 6.83085362150138 11.3015480061868 PROGRAM STOPS IN SUBROUTINE SETSYS| ATOMS ARE VERY CLOSE Could anyone give some suggestions where I am wrong? I feel that, probably my problem is with cell parameters. I am not sure how to use periodic condition for just 2 layers. Also I want to know if I use the option "SURFACE", is it possible to put molecules like CH2=CH-Cl on top of the surface to study the adsorption? I would be grateful for any suggestions from any one. Thanks in advance, Regards, Arvi. My input file I used for calculation is given below. &CPMD OPTIMIZE WAVEFUNCTION ISOLATED MOLECULE &END &DFT FUNCTIONAL BLYP &END &SYSTEM SYMMETRY 0 CELL ABSOLUTE 10.42370400 7.229252 10.42370400 0.0 0.0 0.0 POINT GROUP AUTO CUTOFF 30. ANGSTROM &END &ATOMS *Rh.fpp KLEINMAN-BYLANDER LMAX=D 1 0.000000 0.000000 0.000000 *Cu.fpp KLEINMAN-BYLANDER LMAX=D 36 2.620000 0.000000 0.000000 -2.620000 0.000000 0.000000 0.000000 2.620000 0.000000 0.000000 -2.620000 0.000000 -5.175926 0.000000 0.000000 5.175926 0.000000 0.000000 0.000000 5.175926 0.000000 0.000000 -5.175926 0.000000 2.555926 -2.555926 0.000000 2.555926 2.555926 0.000000 -2.555926 2.555926 0.000000 -2.555926 -2.555926 0.000000 -5.111852 -2.555926 0.000000 -5.111852 2.555926 0.000000 5.111852 2.555926 0.000000 5.111852 -2.555926 0.000000 2.555926 -5.111852 0.000000 2.555926 5.111852 0.000000 -2.555926 5.111852 0.000000 -2.555926 -5.111852 0.000000 1.277963 -1.278963 -1.807313 1.277963 1.276963 -1.807313 -1.277963 1.276963 -1.807313 -1.277963 -1.278963 -1.807313 1.277963 -3.833889 -1.807313 1.277963 3.833889 -1.807313 -1.277963 3.833889 -1.807313 -1.277963 -3.833889 -1.807313 3.833889 -3.833889 -1.807313 3.833889 3.833889 -1.807313 -3.833889 3.833889 -1.807313 -3.833889 -3.833889 -1.807313 3.833889 -1.277963 -1.807313 3.833889 1.277963 -1.807313 -3.833889 1.277963 -1.807313 -3.833889 -1.277963 -1.807313 CONSTRAINTS FIX ATOMS 37 1 2 ... 37 END CONSTRAINTS &END Get Your Private, Free E-mail from Indiatimes at http://email.indiatimes.com Buy the best in Movies at http://www.videos.indiatimes.com Bid for Air Tickets @ Re.1 on Air Sahara Flights. Just log on to http://airsahara.indiatimes.com and Bid Now ! -------------- next part -------------- An HTML attachment was scrubbed... URL: http://cpmd.org/pipermail/cpmd-list/attachments/20030312/e1be4480/attachment.html From gte835g at prism.gatech.edu Wed Mar 12 17:16:58 2003 From: gte835g at prism.gatech.edu (gte835g at prism.gatech.edu) Date: Wed, 12 Mar 2003 11:16:58 -0500 Subject: [CPMD-list] geometry optimization Message-ID: <1047485818.3e6f5d7ad8310@webmail.mail.gatech.edu> Dear all, I am working on the geometry optimization of some metal and metal oxides crystals. I modified Al001geo.inp in the cpmd-test package, which is about 001 plane calculation, to do bulk Al calculation. The input file is as follows. However, I got the optimized geometry exactly the same as the initial guess, no matter how tight convergence I chose and what initial guess is. I am very appreciated if someone helps me out. Best, Xia Lu &CPMD oPTIMIZE WAVEFUNCTIONS OPTIMIZE GEOMETRY UNIT HESSIAN BFGS rESTART WAVEFUNCTIONS DENSITY OCCUPATION KPOINTS COORDINATES LATEST FREE ENERGY FUNCTIONAL LANCZOS DIAGONALISATION LANCZOS PARAMETERS 1 6 10 1.D-18 TROTTER FACTOR 0.001 BOGOLIUBOV CORRECTION OFF GRAM-SCHMIDT ORTHOGONALISATION CONVERGENCE 1.D-4 5.D-4 MAXSTEP 500 BROYDEN MIXING 0.15 200 0.01 0 8 ALEXANDER MIXING 1.1 ELECTRON TEMPERATURE 1000. COMPRESS WRITE32 STRUCTURE BONDS &END &SYSTEM POINT GROUP AUTO SYMMETRY 1 CELL 4.0494 1.0 1.0 0.0 0.0 0.0 CUTOFF 15.000 ANGSTROMS STATES 16 SCALE TESR 3 KPOINTS MONKHORST-PACK fULL 8 8 1 &END &ATOMS *AL_SGS KLEINMAN-BYLANDER LMAX=D 4 0 0 0 1/2 1/2 0 0 1/2 1/2 1/2 0 1/2 &END &BASIS PSEUDO AO 2 0 1 &END &DFT NEWCODE &END -- From jlrdz at ipicyt.edu.mx Wed Mar 5 23:03:08 2003 From: jlrdz at ipicyt.edu.mx (JOSE LUIS RODRIGUEZ-LOPEZ) Date: Wed, 05 Mar 2003 16:03:08 -0600 Subject: [CPMD-list] SP4 compilation Message-ID: <3E66741C.4070604@ipicyt.edu.mx> Hello cpmd community, I've the problem that the lapack libraries are not read/executed at the compilation time, even though i specify the path and the libraries name. If someone has an idea howto, i'd appreciate your help. #--------------- Default Configuration for IBM-SP4 --------------- SRC = . DEST = . BIN = . #QMMM_FLAGS = -D__QMECHCOUPL #QMMM_LIBS = -L. -lmm FFLAGS = -O3 -qstrict -qmaxmem=32768 -qtune=pwr4 -qarch=pwr4 LFLAGS = -L/usr/local/apps/lapack/lib -llapack_RS6K.a\ -lessl_r -llapack_cci_r.a\ -bbinder:/usr/lib/bind -bmaxdata:2048000000 -qarch=pwr4 $(QMMM_LIBS) CFLAGS = -O3 CPP = /usr/ccs/lib/cpp -P CPPFLAGS = -D__IBM -DLAPACK -DPARALLEL=PARALLEL -DMP_LIBRARY=__MPI -DFFT_ESSL NOOPT_FLAG = CC = cc FC = mpxlf_r -c -O3 -qstrict LD = mpxlf_r -O3 -qstrict AR = /usr/bin/ar #---------------------------------------------------------------------------- And the message i got is a lot of linked subrutines.o .......... ......................... shmemory.o -L/usr/local/apps/lapack/lib -llapack_RS6K.a -lessl_r -llapack_cci_r.a -bbinder:/usr/lib/bind -bmaxdata:2048000000 -qarch=pwr4 ld: 0706-006 Cannot find or open library file: -l lapack_RS6K.a ld:open(): A file or directory in the path name does not exist. ld: 0706-006 Cannot find or open library file: -l lapack_cci_r.a 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. stop ******************************* I'm wonderng if these libraries have to have the right permissions, right now they have chmod 654 (rw_r_xr__) It has to be something very simple. Thanks JoseLuis Stop. Instituto Potosino de Investigaci?n Cient?fica y Tecnol?gica, AC Apartado Postal 3-74 Tangamanga, 78231 San Luis Potos?, S.L.P., M?XICO Tel.: [+52] (444) 833-5411, ext. 2039 Fax: [+52] (444) 833-5412 http://www.ipicyt.edu.mx http://arethusa.ipicyt.edu.mx/~dmatm/ From gte835g at mail.gatech.edu Wed Mar 12 16:49:33 2003 From: gte835g at mail.gatech.edu (gte835g at mail.gatech.edu) Date: Wed, 12 Mar 2003 10:49:33 -0500 Subject: [CPMD-list] geometry optimization Message-ID: <1047484173.3e6f570da4172@webmail.mail.gatech.edu> Dear all, I am working on the geometry optimization of some metal and metal oxides crystals. I modified Al001geo.inp in the cpmd-test package, which is about 001 plane calculation, to do bulk Al calculation. The input file is as follows. However, I got the optimized geometry exactly the same as the initial guess, no matter how tight convergence I chose and what initial guess is. I am very appreciated if someone helps me out. Best, Xia Lu &CPMD oPTIMIZE WAVEFUNCTIONS OPTIMIZE GEOMETRY UNIT HESSIAN BFGS rESTART WAVEFUNCTIONS DENSITY OCCUPATION KPOINTS COORDINATES LATEST FREE ENERGY FUNCTIONAL LANCZOS DIAGONALISATION LANCZOS PARAMETERS 1 6 10 1.D-18 TROTTER FACTOR 0.001 BOGOLIUBOV CORRECTION OFF GRAM-SCHMIDT ORTHOGONALISATION CONVERGENCE 1.D-4 5.D-4 MAXSTEP 500 BROYDEN MIXING 0.15 200 0.01 0 8 ALEXANDER MIXING 1.1 ELECTRON TEMPERATURE 1000. COMPRESS WRITE32 STRUCTURE BONDS &END &SYSTEM POINT GROUP AUTO SYMMETRY 1 CELL 4.0494 1.0 1.0 0.0 0.0 0.0 CUTOFF 15.000 ANGSTROMS STATES 16 SCALE TESR 3 KPOINTS MONKHORST-PACK fULL 8 8 1 &END &ATOMS *AL_SGS KLEINMAN-BYLANDER LMAX=D 4 0 0 0 1/2 1/2 0 0 1/2 1/2 1/2 0 1/2 &END &BASIS PSEUDO AO 2 0 1 &END &DFT NEWCODE &END -- From Ari.P.Seitsonen at iki.fi Wed Mar 12 23:11:06 2003 From: Ari.P.Seitsonen at iki.fi (Ari.P.Seitsonen at iki.fi) Date: Wed, 12 Mar 2003 23:11:06 +0100 Subject: [CPMD-list] geometry optimization In-Reply-To: <1047485818.3e6f5d7ad8310@webmail.mail.gatech.edu> (gte835g@prism.gatech.edu) References: <1047485818.3e6f5d7ad8310@webmail.mail.gatech.edu> Message-ID: <200303122211.h2CMB6H01443@magadino.cscs.ch> Dear Xia, In bulk Al there are no free parameters (except the lattice constant) to be optimised, thus there's nothing which could change in the atomic coordinates. Greetings from Ascona/CPMD2003 meeting, apsi > I am working on the geometry optimization of some metal and metal oxides > crystals. I modified Al001geo.inp in the cpmd-test package, which is about 001 > plane calculation, to do bulk Al calculation. The input file is as follows. > However, I got the optimized geometry exactly the same as the initial guess, no > matter how tight convergence I chose and what initial guess is. > > I am very appreciated if someone helps me out. > > Best, > > Xia Lu > > > &CPMD > oPTIMIZE WAVEFUNCTIONS > OPTIMIZE GEOMETRY > UNIT HESSIAN > BFGS > rESTART WAVEFUNCTIONS DENSITY OCCUPATION KPOINTS COORDINATES LATEST > FREE ENERGY FUNCTIONAL > LANCZOS DIAGONALISATION > LANCZOS PARAMETERS > 1 6 10 1.D-18 > TROTTER FACTOR > 0.001 > BOGOLIUBOV CORRECTION OFF > GRAM-SCHMIDT ORTHOGONALISATION > CONVERGENCE > 1.D-4 5.D-4 > MAXSTEP > 500 > BROYDEN MIXING > 0.15 200 0.01 0 8 > ALEXANDER MIXING > 1.1 > ELECTRON TEMPERATURE > 1000. > COMPRESS WRITE32 > STRUCTURE BONDS > &END > > &SYSTEM > POINT GROUP > AUTO > SYMMETRY > 1 > CELL > 4.0494 1.0 1.0 0.0 0.0 0.0 > CUTOFF > 15.000 > ANGSTROMS > STATES > 16 > SCALE > TESR > 3 > KPOINTS MONKHORST-PACK fULL > 8 8 1 > &END > > &ATOMS > *AL_SGS KLEINMAN-BYLANDER > LMAX=D > 4 > 0 0 0 > 1/2 1/2 0 > 0 1/2 1/2 > 1/2 0 1/2 > &END > > &BASIS > PSEUDO AO 2 > 0 1 > &END > &DFT > NEWCODE > &END > > > -- > > > _______________________________________________ > 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 Ari.P.Seitsonen at iki.fi Thu Mar 13 11:01:06 2003 From: Ari.P.Seitsonen at iki.fi (Ari.P.Seitsonen at iki.fi) Date: Thu, 13 Mar 2003 11:01:06 +0100 Subject: [CPMD-list] problems with surface In-Reply-To: <200303120509.KAA05358@WS0005.indiatimes.com> (artewari@indiatimes.com) References: <200303120509.KAA05358@WS0005.indiatimes.com> Message-ID: <200303131001.h2DA16s04867@magadino.cscs.ch> Hello ?, Two or more atoms are on top of each other as you have set also the periodic replicas. Please remove them (e.g. atoms R_1, which is obtained with the translation R_1 + A_1; A_1 = first basis vector, R_1 = atomic coordinates), for example the fifth and sixth copper atoms. Also you have a metallic system, so it might be easier to use the free energy functional. Greetings, apsi > From: "artewari" > Reply-To: "artewari" > X-URL: http://indiatimes.com > Content-Type: multipart/alternative; > boundary="=_MAILER_ATTACH_BOUNDARY1_200331231059271059961393" > Sender: cpmd-list-admin at cpmd.org > X-BeenThere: cpmd-list at cpmd.org > X-Mailman-Version: 2.0.7 > Precedence: bulk > List-Help: > List-Post: > List-Subscribe: , > > List-Id: the mailing list of the CPMD program > List-Unsubscribe: , > > List-Archive: > Date: Wed, 12 Mar 2003 10:59:27 +0530 > > --=_MAILER_ATTACH_BOUNDARY1_200331231059271059961393 > Content-Type: text/plain; charset=us-ascii > > Hello CPMD friends: > > > I was trying to do some calculations for a bimetallic model cluster Cu-Rh (36 atoms of Cu and 1 atom of Rh) containing just 2 layers. First I tried to do wavefunction optimization and later, I wanted to put couple of organic molecules over the layer. The input file I used for the calculation is given below this. When I tried to do the wavefunction optimization without using the option "SURFACE", I get an energy value around -116000 AU and this value was oscillating between -113000 to -117000. The following are three steps of the calculation. > > > 1738 1.859E+00 5.473E-01 -115750.395940 -1.567E+03 10.96 > 1739 1.263E+00 3.452E-01 -116693.538377 -9.431E+02 11.09 > 1740 1.837E+00 5.569E-01 -115997.858927 6.957E+02 11.07 > > > > When I used the option "SURFACE" in &SYSTEM section, I got an error as: > > > ATOM TYPE= 2 NUM= 5 6.789029586568773E-002 > 6.83085362150138 11.3015480061868 > ATOM TYPE= 2 NUM= 6 19.6300540501884 > 6.83085362150138 11.3015480061868 > > > > PROGRAM STOPS IN SUBROUTINE SETSYS| ATOMS ARE VERY CLOSE > > > > Could anyone give some suggestions where I am wrong? I feel that, probably my problem is with cell parameters. I am not sure how to use periodic condition for just 2 layers. Also I want to know if I use the option "SURFACE", is it possible to put molecules like CH2=CH-Cl on top of the surface to study the adsorption? > > > I would be grateful for any suggestions from any one. > > > Thanks in advance, > > > Regards, > > > Arvi. > > > My input file I used for calculation is given below. > > > &CPMD > OPTIMIZE WAVEFUNCTION > ISOLATED MOLECULE > &END > &DFT > FUNCTIONAL BLYP > &END > &SYSTEM > SYMMETRY > 0 > CELL ABSOLUTE > 10.42370400 7.229252 10.42370400 0.0 0.0 0.0 > POINT GROUP > AUTO > CUTOFF > 30. > ANGSTROM > &END > &ATOMS > *Rh.fpp KLEINMAN-BYLANDER > LMAX=D > 1 > 0.000000 0.000000 0.000000 > *Cu.fpp KLEINMAN-BYLANDER > LMAX=D > 36 > 2.620000 0.000000 0.000000 > -2.620000 0.000000 0.000000 > 0.000000 2.620000 0.000000 > 0.000000 -2.620000 0.000000 > -5.175926 0.000000 0.000000 > 5.175926 0.000000 0.000000 > 0.000000 5.175926 0.000000 > 0.000000 -5.175926 0.000000 > 2.555926 -2.555926 0.000000 > 2.555926 2.555926 0.000000 > -2.555926 2.555926 0.000000 > -2.555926 -2.555926 0.000000 > -5.111852 -2.555926 0.000000 > -5.111852 2.555926 0.000000 > 5.111852 2.555926 0.000000 > 5.111852 -2.555926 0.000000 > 2.555926 -5.111852 0.000000 > 2.555926 5.111852 0.000000 > -2.555926 5.111852 0.000000 > -2.555926 -5.111852 0.000000 > 1.277963 -1.278963 -1.807313 > 1.277963 1.276963 -1.807313 > -1.277963 1.276963 -1.807313 > -1.277963 -1.278963 -1.807313 > 1.277963 -3.833889 -1.807313 > 1.277963 3.833889 -1.807313 > -1.277963 3.833889 -1.807313 > -1.277963 -3.833889 -1.807313 > 3.833889 -3.833889 -1.807313 > 3.833889 3.833889 -1.807313 > -3.833889 3.833889 -1.807313 > -3.833889 -3.833889 -1.807313 > 3.833889 -1.277963 -1.807313 > 3.833889 1.277963 -1.807313 > -3.833889 1.277963 -1.807313 > -3.833889 -1.277963 -1.807313 > CONSTRAINTS > FIX ATOMS > 37 > 1 > 2 > ... > 37 > END CONSTRAINTS > &END > > > > > Get Your Private, Free E-mail from Indiatimes at http://email.indiatimes.com > Buy the best in Movies at http://www.videos.indiatimes.com > Bid for Air Tickets @ Re.1 on Air Sahara Flights. Just log on to http://airsahara.indiatimes.com and Bid Now ! > > --=_MAILER_ATTACH_BOUNDARY1_200331231059271059961393 > Content-Type: text/html; charset=us-ascii > >

Hello CPMD friends:

>

I was trying to do some calculations for a bimetallic model cluster Cu-Rh (36 atoms of Cu and 1 atom of Rh) containing just 2 layers. First I tried to do wavefunction optimization and later, I wanted to put couple of organic molecules over the layer. The input file I used for the calculation is given below this. When I tried to do the wavefunction optimization without using the option "SURFACE", I get an energy value around    -116000 AU and this value was oscillating between -113000 to -117000. The following are three steps of the calculation.

>

1738  1.859E+00   5.473E-01 -115750.395940&