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PARALLEL -mpif90 how to set path
#28424 10/10/11 10:35 PM
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prakash Offline OP
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./install.com gnu medium M GFORTRAN MPICH


/opt/ubcc/openmpi/gnu/include

/opt/ubcc/openmpi/gnu/lib

CHARMM Build on gnu Mon Oct 10 16:17:01 CDT 2011
/home/sp/c35b1r1/tool/preflx /home/sp/c35b1r1/source/adumb/cmds.src
110 Conditional keys: GNU UNIX SCALAR GFORTRAN CMPI MPI PARALLEL PARAFULL MEDIUM EXPAND PUTFCM ACE
Conditional keys: ADUMB AFM ASPENER ASPMEMB BANBA BLOCK CFF CHEQ CMAP DIMB DMCONS DOCK
Conditional keys: DYNVV2 EMAP ESTATS FASTEW FLEXPARM FLUCQ FMA FOURD FSSHK GBBLCK GBFIXAT GBIM
Conditional keys: GBINLINE GBMV GBMVFAST HDGB HQBM GBSW GBSWIT GCMC GENETIC GENBORN GOMODEL GRID
Conditional keys: GSBP HMCM IMCUBES LATTICE LDM LDLAN LDMGEN LONEPAIR LMC LRST LRVDW MC
Conditional keys: MEHMC MMFF MOLVIB MULTCAN NBIPS NEWTIMER OLDDYN OPLS OVERLAP PATHINT PBEQ PBOUND
Conditional keys: PERT PHMD POLAR PSSP PM1 PMEPLSMA PNOE PRIMSH RCFFT RDFSOL REPLICA RGYCONS
Conditional keys: RPATH RXNCOR SASAE SCPISM SGLD SHAPES SHELL SOFTVDW TNPACK TPS TRAVEL TSM
Conditional keys: TSALLIS FITCHG WCA CHEMPERT PROTO SMD COMP2 FACTS LOOKUP RMD RXNCONS QUANTUM
Conditional keys: RUSH NOGRAPHICS
mpif90 -Impi -DGNU -c -O2 cmds.f
make: mpif90: Command not found
make: *** [/home/sp/c35b1r1/lib/gnu/adumb.a(cmds.o)] Error 127

locate mpif90 finds

/opt/ubcc/openmpi/gnu/bin/mpif90
/opt/ubcc/openmpi/gnu/man/man1/mpif90.1
/opt/ubcc/openmpi/gnu/share/openmpi/mpif90-wrapper-data.txt
/opt/ubcc/openmpi/intel/bin/mpif90
/opt/ubcc/openmpi/intel/man/man1/mpif90.1
/opt/ubcc/openmpi/intel/share/openmpi/mpif90-wrapper-data.txt

How to set this mpif90 problem (PATH work),

Re: PARALLEL -mpif90 how to set path
prakash #28425 10/11/11 01:21 AM
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rmv Online Content
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You need to explicitly set the PATH env var to include /opt/ubcc/openmpi/gnu/bin in your shell (usually tcsh or bash) before invoking install.com


Rick Venable
computational chemist

Re: PARALLEL -mpif90 how to set path
rmv #28427 10/11/11 10:16 AM
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With the proper mpif90 in your path you should be able to install a parallel CHARMM executable using:
install.com gnu xxlarge M MPIF90 X86_64

The X86_64 flag is needed with c35 on most modern (64-bit) machines; if you are installing on a 32-bit system you should leave it out.


Lennart Nilsson
Karolinska Institutet
Stockholm, Sweden

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