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Details for end-users regarding their applications on Matrix, including who the group contact.
ApplicationVersion number

Group's application
contact

location
(path, on Matrix)
Compiled with, if relevant)
(info from ChemIT)

mpi, if relevant
(info from group members)

Other notes
amber10Pawel/software/amber10   
amber14Pawel/software/amber14intel_2015.0.090mpich2-1.4.1p1-intel_2015.0.090 
gamess2009Czarek/software/gamess2009  works using 8 cores per node but cannot use 20 cores on new nodes
gaussiang03 E.01Adam/software/g03   
gaussiang09 C.01Jorge/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"

gaussiang09 D.01Jorge

/software/g09

linked to /software/g09-D.01

 PGI 14.7 

Default g09 version. Profile setting:

setenv g09root "/software"

setenv GAUSS_SCRDIR "/scratch"

source $g09root/g09/bsd/g09.login

gcc complier4.47Czarek/usr/bin/gcc   
gromacs4.5.4Gia/software/gromacs-4.5.4   
gromacs5.0Gia/software/gromacs-5.0-intelintel_2015.0.090openmpi-1.6.5-intel_2015.0.090 
GSL1.9Maciej/software/gsl-1.9   
Intel compiler11.1 20100414Yi/software/intel   
Intel compiler2015.0.090Yi/software/intel_2015.0.090   
mopacMOPAC2012Pawel/software/MOPAC2012  

profile setting:

setenv MOPAC_LICENSE /software/mopac

alias mopac '/software/mopac/MOPAC2012.exe'

mpich1.2.7p1Czarek/software/mpich-1.2.7p1-gcc-4.1.2-33-sshgcc-4.1.2 Program compiled with gcc4.47 and link with this mpi does not run
mpich21.4Czarek/software/mpich2-1.4   
mpich21.4.1p1Czarek/software/mpich2-1.4.1p1-intelintel_2015.0.090  
openmpi1.4.3Czarek/software/openmpi-1.4.3   
openmpi1.6.5Czarek/software/openmpi-1.6.5-intelintel_2015.0.090  
PGI compiler1.9-0Czarek/software/pgi  does not work with mpich2-1.4.1p1-intel
pulchra304Czarek/software/pulchra304   
scwrl44Czarek/software/scwrl4   
wordom0.21Gia/software/wordom_0.21   
f77/g77  /usr/bin/f77   
mc4.7.0.2Czarek/usr/libexec/mc/mc-wrapper.sh   
joe3.7Czarek/usr/bin/joe   

 

This table shows which mpi works with each compiler:

 intel_2015.0.090gcc4.47gfortran4.47intel_11.1 20100414PGI
mpich2-1.4.1p1-intelyes   NO
mpich2-1.4   yesyes
openmpi-1.6.5-intelyesyesyes yes
openmpi-1.4.3   yes 
mpich-1.2.7p1-gcc-4.1.2-33-ssh NONO  
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