From NWChem
Viewed 304 times, With a total of 3 Posts
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Just Got Here
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Posts 4
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2:20:44 AM PDT - Wed, Jun 3rd 2015 |
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Hi, I've been trying to compile nwchem on Ubuntu. I get an error I assume comes from lapack:
<command-line>:0:1: error: macro names must be identifiers
clustrfix.c: In function 'clustrfix_':
clustrfix.c:206:9: error: 'DLAMCHE' undeclared (first use in this function)
eps = DLAMCHE;
^
clustrfix.c:206:9: note: each undeclared identifier is reported only once for each function it appears in
Does anyone have an idea how to fix this?
I set the enviromment variables as follows:
export SCRATCH=/scratch
#NWCHEM STUFF here:
#NWCHEM variables
export NWCHEM_TOP=/home/liviu/builds_cryst03/nwchem-6.5
export NWCHEM_TARGET=LINUX64
#export NWCHEM_TARGET_CPU=x86_64
export ARMCI_NETWORK=OPENIB
export USE_MPI=y
export USE_MPIF=y
export USE_MPIF4=y
# run: $NWCHEM_TOP/contrib/distro-tools/getmpidefs_nwchem
# to obtain the MPI environment variables
export MPI_INCLUDE="-I/usr/lib/openmpi/include -I/usr/lib/openmpi/lib"
export MPI_LIB="-L/usr//lib -L/usr/lib/openmpi/lib"
export LIBMPI="-lmpi_f90 -lmpi_f77 -lmpi -ldl -lhwloc"
export NWCHEM_MODULES="all python"
export USE_NOFSCHECK=TRUE
export USE_NOIO=TRUE
#Python variables
export PYTHONHOME=/usr/lib/python2.7
export PYTHONPATH=/usr/bin
export PYTHONVERSION=2.7
#Math libraries
export BLASOPT="-L/usr/local/atlas/lib -llapack -lf77blas -latlas"
I ran
make nwchem_config
make FC=gfortran CC=gcc
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Edited On 2:23:08 AM PDT - Wed, Jun 3rd 2015 by Liviu
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Edoapra Forum:Admin, Forum:Mod, bureaucrat, sysop
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Forum Vet
Threads 4
Posts 936
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7:40:42 AM PDT - Wed, Jun 3rd 2015 |
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Please post a more complete error log (including the last compiler line, too)
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Just Got Here
Threads 2
Posts 4
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11:30:23 AM PDT - Wed, Jun 3rd 2015 |
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the make.log file + whatever got printed during compilation
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Sorry, uploading a large file does not work for me.
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Edited On 1:24:36 PM PDT - Wed, Jun 3rd 2015 by Liviu
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Edoapra Forum:Admin, Forum:Mod, bureaucrat, sysop
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Forum Vet
Threads 4
Posts 936
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2:50:29 PM PDT - Thu, Jun 4th 2015 |
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What about copy and past 10-20 lines?
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