Excerpt |
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Details for end-users regarding their applications on Matrix, including who the group contact. |
See also
Research 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 | |||||||
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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) 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
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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 | |||
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 | ||||||||||
Intel compiler | 2015.0.090 | Yi | /software/intel_2015.0.090 | ||||||||||
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 | 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 | work | X | |||
mpich2-1.4 | work | work | |||
openmpi-1.6.5-intel | work | work | work | work | |
openmpi-1.4.3 | work | ||||
X | X |