Changes between Version 5 and Version 6 of ApplicationScripts

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Timestamp:
04/19/12 10:51:03 (12 years ago)
Author:
mmamonski
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  • ApplicationScripts

    v5 v6  
    4040export PATH=$PATH:/opt/exp_soft/matlab/bin/ 
    4141}}} 
     42 
     43==  namd.qcg == 
     44In `namd.conf` load the NAMD module 
     45{{{ 
     46module load namd/current 
     47}}} 
     48Additionally if `namd2` must be started using different command than `mpiexec` you can provide additional configuration variables: 
     49{{{ 
     50MPIEXEC=charmrun 
     51MPIEXEC_ARGS="++verbose ++local +p`cat $QCG_NODEFILE |  wc -l`" 
     52}}}