I have a question about MS 5.5-dmol3.Nomater the Dmol3 installed in the alone computer and clusters, the paralleling efficiency is very low.When I sign in the computing nodes.And type 'top' ,the results is as follows:
Mem: 24547936k total, 23460912k used, 1087024k free, 256452k buffers
Swap: 24579440k total, 0k used, 24579440k free, 21848220k cached
PID USER PR NI VIRT RES SHR S %CPU %MEM TIME+ COMMAND
9669 guanzy 18 0 274m 72m 15m R 233.7 0.3 1:41.21 dmol3_mpi.exe
9670 guanzy 16 0 272m 70m 15m R 221.7 0.3 1:39.04 dmol3_mpi.exe
9668 guanzy 18 0 277m 75m 16m R 200.8 0.3 1:40.26 dmol3_mpi.exe
9666 guanzy 18 0 277m 76m 18m R 181.6 0.3 1:55.15 dmol3_mpi.exe
9667 guanzy 18 0 275m 73m 16m R 167.9 0.3 1:48.63 dmol3_mpi.exe
9671 guanzy 18 0 273m 72m 15m R 167.9 0.3 1:43.63 dmol3_mpi.exe
9673 guanzy 18 0 273m 70m 15m R 156.0 0.3 1:43.91 dmol3_mpi.exe
9672 guanzy 18 0 273m 73m 15m R 154.0 0.3 1:50.73 dmol3_mpi.exe
The OS is CentOS and HP-MPI in the MS5.5
The bashrc is as follows:
# Parallel Environment Setting for Materials Studio 5.5
export MS_INSTALL_ROOT=/home/guanzy/Accelrys/MaterialsStudio55
export DMOL3_DATA=\$MS_INSTALL_ROOT/share/Resources/Quantum/DMol3
export DMOL_TMP=~/tmp
export LD_LIBRARY_PATH=\$LD_LIBRARY_PATH:/home/guanzy/Accelrys/LicensePack/linux/lib
export LD_LIBRARY_PATH=\$LD_LIBRARY_PATH:\$MS_INSTALL_ROOT/lib
export TMPDIR=\$DMOL_TMP
export PATH=\$PATH:\$MS_INSTALL_ROOT/etc/DMol3/bin
. ~/Accelrys/LicensePack/etc/lp_profile
eval `/home/guanzy/Accelrys/MaterialsStudio55/share/license/data/lic_setup.sh \$MS_INSTALL_ROOT/ -s sh` # Parallel Environment Setting for Materials Studio 5.5
export MS_INSTALL_ROOT=/home/guanzy/Accelrys/MaterialsStudio55
export DMOL3_DATA=\$MS_INSTALL_ROOT/share/Resources/Quantum/DMol3
export DMOL_TMP=~/tmp
export LD_LIBRARY_PATH=\$LD_LIBRARY_PATH:/home/guanzy/Accelrys/LicensePack/linux/lib
export LD_LIBRARY_PATH=\$LD_LIBRARY_PATH:\$MS_INSTALL_ROOT/lib
export TMPDIR=\$DMOL_TMP
export PATH=\$PATH:\$MS_INSTALL_ROOT/etc/DMol3/bin
. ~/Accelrys/LicensePack/etc/lp_profile
eval `/home/guanzy/Accelrys/MaterialsStudio55/share/license/data/lic_setup.sh \$MS_INSTALL_ROOT/ -s sh`
What's the matter? Any suggetions???