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Created by
user-29411, last updated on Oct 16, 2014
2 minute read
This page contains details regarding the compilers and mpi applications installed and depended on by researchers, on the Matrix cluster.
See also
Table listing all compilers and MPI applications on Matrix
| 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
- IMPORTANT: For any blank, a research group member must provide ChemIT with a "yes" or "NO" so other group members will know.
| 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 |