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| Application | Version number | Group's application | location (path, on Matrix) | Compiled with, if relevant) (info from ChemIT) | mpi, if relevant | Other notes |
|---|---|---|---|---|---|---|
| amber | 10 | Pawel | /software/amber10 | ? | mpich-1.2.7p1_intel-10.1_em64_ssh | pmemd.MPI works on all nodes sander.MPI works only on old-nodes (m021-m107) and GPU nodes(m001-m004) to ask for old nodes: -l nodes=1:ppn=8:octa or -l nodes=1:ppn=12:hexa |
| amber | 14 | Pawel | /software/amber14 | intel_2015.0.090 | mpich2-1.4.1p1-intel_2015.0.090 | pmemd.MPI works only on new 20-core nodes (m108-m115) To ask only new 20-core nodes: -l nodes=1:ppn=20 or -l nodes=?:ppn=?: ddec sander.MPI works on all nodes. To make sander.MPI work, please add profile settings on your script: source /software/intel_2015.0.090/bin/ifortvars.csh intel64 setenv AMBERHOME /software/amber14 source /software/amber14/amber.csh
|
| gamess | 2009 | Czarek | /software/gamess2009 | ? | ? | works using 8 cores per node but cannot use 20 cores on new nodes |
| gaussian | g03 E.01 | Adam | /software/g03 | ? | N/A | |
| gaussian | g09 C.01 | Jorge | /software/g09-C.01 | ? | N/A | As default g09 version is g09-D.01, please change profile.g09_c01: setenv GAUSS_EXEDIR "/users/software/g09-C.01" setenv GAUSS_ARCHDIR "/users/software/g09-C.01/arch" setenv GAUSS_SCRDIR "/scratch" setenv GMAIN ${GAUSS_EXEDIR} setenv PATH ${PATH}:${GAUSS_EXEDIR} setenv LD_LIBRARY_PATH ${GAUSS_EXEDIR}:${LD_LIBRARY_PATH} setenv G03BASIS "/users/software/g09-C.01/basis" setenv F_ERROPT1 "271,271,2,1,2,2,2,2" setenv TRAP_FPE "OVERFL=ABORT;DIVZERO=ABORT;INT_OVERFL=ABORT" setenv MP_STACK_OVERFLOW "OFF" setenv KMP_DUPLICATE_LIB_OK "TRUE" |
| gaussian | g09 D.01 | Jorge | /software/g09 linked to /software/g09-D.01 | PGI 14.7 | N/A | Default g09 version. Profile setting: setenv g09root "/software" setenv GAUSS_SCRDIR "/scratch" source $g09root/g09/bsd/g09.login |
| gromacs | 4.5.4 | Gia | /software/gromacs-4.5.4 | ? | ? | |
| gromacs | 5.0 | Gia | /software/gromacs-5.0-intel | intel_2015.0.090 | openmpi-1.6.5-intel_2015.0.090 | |
| GSL | 1.9 | Maciej | /software/gsl-1.9 | |||
| mopac | MOPAC2012 | Pawel | /software/MOPAC2012 | profile setting: setenv MOPAC_LICENSE /software/mopac alias mopac '/software/mopac/MOPAC2012.exe' | ||
| pulchra | 304 | Czarek | /software/pulchra304 | |||
| scwrl4 | 4 | Czarek | /software/scwrl4 | |||
| wordom | 0.21 | Gia | /software/wordom_0.21 | |||
| f77/g77 | /usr/bin/f77 | N | ||||
| mc | 4.7.0.2 | Czarek | /usr/libexec/mc/mc-wrapper.sh | |||
| joe | 3.7 | Czarek | /usr/bin/joe |