From: Ramin Ekhteiari (
Date: Wed May 14 2014 - 07:19:10 CDT

Hi dears, I am trying to run NAMD-CUDA version on a batch system, when I do it without PME facility, I face with no problem but when employing PME I face with this problem **FATAL ERROR: PME offload requires exactly one CUDA device per process* This is my lsf file #!/bin/bash # UHeM 2014-05-14 v0.2 #BSUB -q tesla          #BSUB -o %J.out       #BSUB -e %J.err         #BSUB -P stbknm       #BSUB -m gpu          #BSUB -n 4             #BSUB -J NAMD        export file=$PWD/step5_production.inp source /RS/progs/namd/NAMD_CVS-2014-05-13_Linux-x86_64-multicore-CUDA/ENVARS export bindir=/RS/progs/namd/NAMD_CVS-2014-05-13_Linux-x86_64-multicore-CUDA export LD_LIBRARY_PATH=".:$LD_LIBRARY_PATH" declare -i Ncpu export Ncpu=0 export nodefile=.nodelist echo group main > $nodefile export nodes=$LSB_HOSTS for node in $nodes do     echo "host $node" >> $nodefile     Ncpu=$Ncpu+1 done $bindir/charmrun  +p$Ncpu +idlepoll $bindir/namd2  $file >& cuda.log rm -f $nodefile Would be grateful for any suggestion. Cheers, Ramin.

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