[CPMD-list] MPIRUN on linux
Veronique Van Speybroeck
veronique.vanspeybroeck at rug.ac.be
Fri Feb 21 11:35:17 CET 2003
Hi,
I compiled the cpmd program with the mpi option on a linux machine. If
I now run the cpmd program by the command
mpirun -np 2 cpmd.x input.inp
I get the following output file
*********************************************************
PROGRAM CPMD STARTED AT: Fri Feb 21 19:55:38 2003
****** ****** **** **** ******
******* ******* ********** *******
*** ** *** ** **** ** ** ***
** ** *** ** ** ** ** **
** ******* ** ** ** **
*** ****** ** ** ** ***
******* ** ** ** *******
****** ** ** ** ******
VERSION 3.5.3
COPYRIGHT
IBM RESEARCH DIVISION
MPI FESTKOERPERFORSCHUNG STUTTGART
The CPMD consortium
WWW: http://www.cpmd.org
Mailinglist: cpmd-list at cpmd.org
E-mail: cpmd at cpmd.org
*** Feb 21 2003 -- 12:06:35 ***
THE INPUT FILE IS: ongetilt.wf
THIS JOB RUNS ON: moldyn38.rug.ac.be
THE CURRENT DIRECTORY IS:
/home1/vero
THE TEMPORARY DIRECTORY IS:
/home1/vero
THE PROCESS ID IS: 2941
THE JOB WAS SUBMITTED BY: vero
SINGLE POINT DENSITY OPTIMIZATION
.... things deleted
[J.P. PERDEW, PHYS. REV. B 33, 8822 (1986)]
*** DETSP| THE NEW SIZE OF THE PROGRAM IS 1332 PROGRAM CPMD
STARTED AT: Fri Feb 21 19:55:38 2003
****** ****** **** **** ******
******* ******* ********** *******
*** ** *** ** **** ** ** ***
** ** *** ** ** ** ** **
** ******* ** ** ** **
*** ****** ** ** ** ***
******* ** ** ** *******
****** ** ** ** ******
VERSION 3.5.3
COPYRIGHT
IBM RESEARCH DIVISION
MPI FESTKOERPERFORSCHUNG STUTTGART
The CPMD consortium
WWW: http://www.cpmd.org
Mailinglist: cpmd-list at cpmd.org
E-mail: cpmd at cpmd.org
*** Feb 21 2003 -- 12:06:35 ***
THE INPUT FILE IS: ongetilt.wf
THIS JOB RUNS ON: moldyn38.rug.ac.be
THE CURRENT DIRECTORY IS:
/home1/vero
THE TEMPORARY DIRECTORY IS:
/home1/vero
THE PROCESS ID IS: 2942
THE JOB WAS SUBMITTED BY: vero
SINGLE POINT DENSITY OPTIMIZATION
... things deleted
NFI GEMAX CNORM ETOT DETOT TCPU
1 8.172E-02 1.369E-02 -202.539083 0.000E+00 13.41
2 8.192E-02 8.954E-03 -205.324457 -2.785E+00 13.34
2 8.192E-02 8.954E-03 -205.324457 -2.785E+00 13.45
3 3.021E-02 1.620E-03 -206.921192 -1.597E+00 13.36
3 3.021E-02 1.620E-03 -206.921192 -1.597E+00 13.44
4 1.518E-02 9.110E-04 -207.044243 -1.231E-01 13.15
4 1.518E-02 9.110E-04 -207.044243 -1.231E-01 13.28
5 1.179E-02 5.294E-04 -207.074449 -3.021E-02 13.28
5 1.179E-02 5.294E-04 -207.074449 -3.021E-02 13.37
6 6.395E-03 3.846E-04 -207.087005 -1.256E-02 13.20
6 6.395E-03 3.846E-04 -207.087005 -1.256E-02 13.28
7 7.853E-03 3.083E-04 -207.094908 -7.904E-03 14.00
************************************************************
Is it normal that the program lists everything twice?
thanks
veronique
--
-----------------------------------------------------------------------
Dr. ir. Van Speybroeck Veronique
Laboratorium voor Theoretische Fysica
Universiteit Gent
Proeftuinstraat 86
9000 Gent
Tel +32-9-264.65.58 GSM : +32/474/259767
Fax +32-9-264.65.60
email : veronique.vanspeybroeck at rug.ac.be
http://inwfaxp2.rug.ac.be/~web/onderzoek/proj_3.html
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