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Table listing all compilers and MPI applications on Matrix

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"/mpich.27p1-gcc-1.2-33-sshProgram compiled with gcc4.47 and link with this mpi does not runPGI compilerpgidoes not work with mpich241p1-intel
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?N/A 
gaussiang09 C.01Jorge/software/g09-C.01?N/A

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 14.7N/A

Default g09 version. Profile setting:

setenv g09root "/software"

setenv GAUSS_SCRDIR "/scratch"

source $g09root/g09/bsd/g09.login

gcc compliergcc compiler4.47Czarek/usr/bin/gccN/A  
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/intelN/A  
Intel compiler2015.0.090Yi/software/intel_2015.0.090N/A  mopacMOPAC2012Pawel/software/MOPAC2012  

profile Profile setting:

setenv MOPAC_LICENSE source /software/mopac

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

intel_2015.0.090/bin/ifortvars.csh intel64

PGI compiler1.9-0mpich1.2.7p1Czarek/software/pgiN/Adoes not work with mpich2-1.4.gcc-4.1.2 1p1-intel
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  
mpich1.9-02.7p1Czarek/software/N/A mpich-1.2.
pulchra304Czarek/software/pulchra304   
scwrl44Czarek/software/scwrl4   
wordom0.21Gia/software/wordom_0.21   
f77/g77  /usr/bin/f77N  
mc4.7.0.2Czarek/usr/libexec/mc/mc-wrapper.sh   
joe3.7Czarek/usr/bin/joe   

 

7p1_intel-10.1_em64_sshintel-10.1?works with amber10 only?

 

This table shows which mpi works with each compiler

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gcc-4.2-33- NO  
 intel_2015.0.090gcc4.47gfortran4.47intel_11.1 20100414PGI
mpich2-1.4.1p1-intelyes NO NO NONO
mpich2-1.4  yes (but gives some warnings about alignment 16 of symbol `mpifcmb4_')yesyes (-lmpl -lpthread is necessary) yesyes
openmpi-1.6.5-intelyesyesyes NOyes
openmpi-1.4.3 yes yes yesyes yes
mpich-1.2.7p1_intel-10.1_em64_sshyesyesNOyesNO