From NWChem
Viewed 7115 times, With a total of 19 Posts
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| 6:04:43 PM PDT - Tue, Jul 21st 2015 |
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This file contains any messages produced by compilers while
running configure, to aid debugging if configure makes a mistake.
It was created by Global Arrays (GA) configure 5.3, which was
generated by GNU Autoconf 2.69. Invocation command line was
$ ../ga-5-3/configure --prefix=/apps/.oldfslapps/chem/nwchem-6.5/src/tools/install --with-tcgmsg --with-mpi=-I/apps/openmpi/1.6.5_intel-13.0.1/include -L/apps/openmpi/1.6.5_intel-13.0.1/lib -lmpi -lmpi_f90 -lmpi_f77 -lpthread --enable-peigs --enable-underscoring --disable-mpi-tests --without-scalapack --without-lapack --with-blas8=-L/apps/intel_compilers/2013.1.117/mkl/lib/intel64 -L/apps/intel_compilers/2013.1.117/mkl/lib/intel64/libmkl_blas95_ilp64.a -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lpthread -lm --with-sockets CC=icc F77=ifort ARMCI_DEFAULT_SHMMAX_UBOUND=131072
- --------- ##
- Platform. ##
- --------- ##
hostname = m7int02
uname -m = x86_64
uname -r = 2.6.32-504.el6.x86_64
uname -s = Linux
uname -v = #1 SMP Tue Sep 16 01:56:35 EDT 2014
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Posts 11
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| 9:43:06 AM PDT - Wed, Jul 22nd 2015 |
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more detail
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| I can confirm one more thing. If I run exactly the same input file with the same executable with 1 processor, it runs fine, but if I use 2 it fails with the singularity of the Pulay matrix.
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Edoapra Forum:Admin, Forum:Mod, bureaucrat, sysop
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Forum Vet
Threads 9
Posts 1502
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| 10:51:22 AM PDT - Wed, Jul 22nd 2015 |
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Could you try to set BLASOPT to the following value and relink
-Wl,--start-group ${MKLROOT}/lib/intel64/libmkl_intel_ilp64.a ${MKLROOT}/lib/intel64/libmkl_core.a ${MKLROOT}/lib/intel64/libmkl_sequential.a -Wl,--end-group -lpthread -lm
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Posts 11
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| 8:25:26 AM PDT - Thu, Jul 23rd 2015 |
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That seems to have fixed it.
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| It is running with on a 96 proc DFT job, so that seems to have fixed it.
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Edoapra Forum:Admin, Forum:Mod, bureaucrat, sysop
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Posts 1502
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| 11:50:03 AM PDT - Thu, Jul 23rd 2015 |
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Quote:Mattasplund Jul 23rd 7:25 amIt is running with on a 96 proc DFT job, so that seems to have fixed it.
Good
I got this recipe from the Intel Math Kernel Library Link Line Advisor website
https://software.intel.com/en-us/articles/intel-mkl-link-line-advisor
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