Details for end-users regarding their applications on Matrix, including who the group contact.
| 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 | ? | ? | 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 |
| gcc complier | 4.47 | Czarek | /usr/bin/gcc | N/A | ||
| 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 | |||
| Intel compiler | 11.1 20100414 | Yi | /software/intel | N/A | ||
| Intel compiler | 2015.0.090 | Yi | /software/intel_2015.0.090 | N/A | ||
| mopac | MOPAC2012 | Pawel | /software/MOPAC2012 | profile setting: setenv MOPAC_LICENSE /software/mopac alias mopac '/software/mopac/MOPAC2012.exe' | ||
| mpich | 1.2.7p1 | Czarek | /software/mpich-1.2.7p1-gcc-4.1.2-33-ssh | gcc-4.1.2 | Program compiled with gcc4.47 and link with this mpi does not run | |
| mpich2 | 1.4 | Czarek | /software/mpich2-1.4 | ? | ||
| mpich2 | 1.4.1p1 | Czarek | /software/mpich2-1.4.1p1-intel | intel_2015.0.090 | ||
| openmpi | 1.4.3 | Czarek | /software/openmpi-1.4.3 | ? | ||
| openmpi | 1.6.5 | Czarek | /software/openmpi-1.6.5-intel | intel_2015.0.090 | ||
| PGI compiler | 1.9-0 | Czarek | /software/pgi | N/A | does not work with mpich2-1.4.1p1-intel | |
| 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 |
This table shows which mpi works with each compiler:
| intel_2015.0.090 | gcc4.47 | gfortran4.47 | intel_11.1 20100414 | PGI | |
|---|---|---|---|---|---|
| mpich2-1.4.1p1-intel | yes | NO | |||
| mpich2-1.4 | yes | yes | |||
| openmpi-1.6.5-intel | yes | yes | yes | yes | |
| openmpi-1.4.3 | yes | ||||
| mpich-1.2.7p1-gcc-4.1.2-33-ssh | NO | NO |