[gmx-users] efficiency in HPC

Albert mailmd2011 at gmail.com
Thu Aug 29 21:54:22 CEST 2013


  I compiled 4.6.3 in HPC with following steps:

setenv OBJECT_MODE 64
/opt/cmake/2.8.9_new/bin/cmake .. 
-DCMAKE_C_COMPILER="/usr/bin/mpcc_r" -DCMAKE_CXX_COMPILER="/usr/bin/mpCC_
r" -DCMAKE_C_FLAGS_RELEASE="-O3 -qstrict -qsimd=auto -qmaxmem=-1 
-qarch=pwr7 -qtune=pwr7" -DCMAKE_XX_FLAGS_RELEASE="-O3 -qstrict 
-qsimd=auto -qmaxmem=-1 -qarch=pwr7 -qtune=pwr7" -DFFTWF_LIBRARY="/o
gmake -j 16
gmake install

when I do the test, I found that the performance is really bad. It tooks 
more than one year for a job to be done while it only take 2 months in 
other machine. Does anybody have any idea where is the problem?

thanks a lot


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