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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 | ||||||||||
| amber | 14 | Pawel | /software/amber14 | intel_2015.0.090 | mpich2-1.4.1p1-intel_2015.0.090 | ||||||||
| gamess | 2009 | Czarek | /software/gamess2009 | ||||||||||
| gaussian | g03 | Adam | /software/g03 | ||||||||||
| gaussian | g09-C.01 | Jorge | /software/g09-C.01 | 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 | PGI 14.7 | Default g09 version is g09-D.01. Profile setting: setenv g09root "/software" setenv GAUSS_SCRDIR "/scratch" source $g09root/g09/bsd/g09.login | ||||||||
| gcc complier | 4.47 | Czarek | /usr/bin/gcc | ||||||||||
| 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 | ||||||||