[gmx-users] pull in parallel

Frauke Meyer fmeyer at ix.urz.uni-heidelberg.de
Tue Oct 29 05:56:01 CET 2002

Hi all, hi Justin,

using the CVS code I tested, if AFM pulling works in parallel.
However, when I start mdrun (VERSION 3.1.99_20020920) with the following
  nohup mpirun.ch_gm --gm-v --gm-use-shmem --gm-f conf mdrun -v
  -s topol.tpr -pi pull.ppa
the process is aborted without that any error message is printed. The log
file ends at the point at which the PULL INFO would have been printed.
pull.pdo and ener.edr are generated but empty.

In contrast the same mdrun version works without pulling using
  nohup mpirun.ch_gm --gm-v --gm-use-shmem --gm-f conf mdrun -v
  -s topol.tpr
meaning that the abortion must be due to the pulling.

Using 3.1.4 wiht AFM pulling gives the error message
  'Fatal error: Can not pull in parallel'
prior to abortion, so the CVS version is meant to work in parallel when
pulling, right?

Does somebody has made any experiences with pulling in parallel?
If so, with which code? Could you provide it to me?
Thanks for help,

Frauke Meyer
Drug Discovery and Design Center
Shanghai Institute of Materia Medica
294 Taiyuan Lu, 200031 Shanghai
Tel: +86-21-6431 1833 ext. 615,  Fax: +86-21-6431 8401
e-mail: frauke.meyer at mpi-bpc.mpg.de, fmeyer at iris3.simm.ac.cn

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