diff serial/parallel versions ?
Posted: Mon Feb 26, 2007 10:02 am
Hello,
I am running vasp on a linux cluster. the serial and parallel versions have benn installed on this cluster. To check the validity of the parallel version i run the same calculation using the serial and parallel versions (the INCAR? POSCAR POTCAR and KPOINTS are the same). The two calculations give different output.
Serial:
1 F= -.12106489E+04 E0= -.12105946E+04 d E =-.121065E+04
2 F= -.11677569E+04 E0= -.11677569E+04 d E =0.428920E+02
3 F= -.12120875E+04 E0= -.12120390E+04 d E =-.143862E+01
4 F= -.12125392E+04 E0= -.12124938E+04 d E =-.189029E+01
5 F= -.12128380E+04 E0= -.12127974E+04 d E =-.218904E+01
6 F= -.12107124E+04 E0= -.12106630E+04 d E =0.212559E+01
7 F= -.12135512E+04 E0= -.12135076E+04 d E =-.713236E+00
8 F= -.12125947E+04 E0= -.12125636E+04 d E =0.956468E+00
9 F= -.12140110E+04 E0= -.12139736E+04 d E =-.459860E+00
10 F= -.12140975E+04 E0= -.12140584E+04 d E =-.864838E-01
Parallel:
1 F= -.12106489E+04 E0= -.12105946E+04 d E =-.121065E+04
2 F= -.11678091E+04 E0= -.11678091E+04 d E =0.428398E+02
3 F= -.12120882E+04 E0= -.12120399E+04 d E =-.143933E+01
4 F= -.12125402E+04 E0= -.12124948E+04 d E =-.189124E+01
5 F= -.12128377E+04 E0= -.12127971E+04 d E =-.218875E+01
6 F= -.12107349E+04 E0= -.12106863E+04 d E =0.210276E+01
7 F= -.12135514E+04 E0= -.12135078E+04 d E =-.713757E+00
8 F= -.12125822E+04 E0= -.12125514E+04 d E =0.969220E+00
9 F= -.12140110E+04 E0= -.12139734E+04 d E =-.459616E+00
10 F= -.12140978E+04 E0= -.12140587E+04 d E =-.867461E-01
It is normal that I get these differences
thank you in advance.
PIerre.
I am running vasp on a linux cluster. the serial and parallel versions have benn installed on this cluster. To check the validity of the parallel version i run the same calculation using the serial and parallel versions (the INCAR? POSCAR POTCAR and KPOINTS are the same). The two calculations give different output.
Serial:
1 F= -.12106489E+04 E0= -.12105946E+04 d E =-.121065E+04
2 F= -.11677569E+04 E0= -.11677569E+04 d E =0.428920E+02
3 F= -.12120875E+04 E0= -.12120390E+04 d E =-.143862E+01
4 F= -.12125392E+04 E0= -.12124938E+04 d E =-.189029E+01
5 F= -.12128380E+04 E0= -.12127974E+04 d E =-.218904E+01
6 F= -.12107124E+04 E0= -.12106630E+04 d E =0.212559E+01
7 F= -.12135512E+04 E0= -.12135076E+04 d E =-.713236E+00
8 F= -.12125947E+04 E0= -.12125636E+04 d E =0.956468E+00
9 F= -.12140110E+04 E0= -.12139736E+04 d E =-.459860E+00
10 F= -.12140975E+04 E0= -.12140584E+04 d E =-.864838E-01
Parallel:
1 F= -.12106489E+04 E0= -.12105946E+04 d E =-.121065E+04
2 F= -.11678091E+04 E0= -.11678091E+04 d E =0.428398E+02
3 F= -.12120882E+04 E0= -.12120399E+04 d E =-.143933E+01
4 F= -.12125402E+04 E0= -.12124948E+04 d E =-.189124E+01
5 F= -.12128377E+04 E0= -.12127971E+04 d E =-.218875E+01
6 F= -.12107349E+04 E0= -.12106863E+04 d E =0.210276E+01
7 F= -.12135514E+04 E0= -.12135078E+04 d E =-.713757E+00
8 F= -.12125822E+04 E0= -.12125514E+04 d E =0.969220E+00
9 F= -.12140110E+04 E0= -.12139734E+04 d E =-.459616E+00
10 F= -.12140978E+04 E0= -.12140587E+04 d E =-.867461E-01
It is normal that I get these differences
thank you in advance.
PIerre.