I had a previous build of NWChem on the cluster, that after OS updates stoppped working. The same application ran with these times:
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -613.2132694772 -1.54D+03 1.59D+02 2.35D+02 5.6
d= 0,ls=0.0,diis 2 -610.9316964505 2.28D+00 4.38D+01 2.85D+01 9.6
Grid integrated density: 107.999848325420
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 3 -601.3727976994 9.56D+00 2.66D+00 9.57D+01 13.5
Grid integrated density: 107.999889534094
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 4 -614.8430123370 -1.35D+01 3.64D+00 1.46D+01 17.4
Grid integrated density: 107.999879003760
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 5 -612.3853104496 2.46D+00 3.09D+00 1.89D+01 21.3
The new compilation runs with these times:
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -613.2132694772 -1.54D+03 1.59D+02 2.35D+02 49.1
d= 0,ls=0.0,diis 2 -610.9316964639 2.28D+00 4.38D+01 2.85D+01 59.5
Grid integrated density: 107.999848528712
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 3 -601.3727976953 9.56D+00 2.66D+00 9.57D+01 69.8
Grid integrated density: 107.999889746041
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 4 -614.8430121681 -1.35D+01 3.64D+00 1.46D+01 80.2
I still have the compiled code for the previous NWChem I ran. What files should I go through and compare the compilation steps? I looked in src/tools/config.log and the compilation command looks like this:
$ ../ga-5-3/configure --prefix=/pathto/Nwchem-6.5.revision26243-src.2014-09-10/src/tools/install --with-tcgmsg --with-mpi=-I/pathto/impi/4.1.1.036/intel64/include/ -L/pathto/impi/4.1.1.036/intel64/lib/ -lmpigf -lmpi -lmpigi -ldl -lrt -lpthread --enable-peigs --enable-underscoring --disable-mpi-tests --without-scalapack --without-lapack --with-blas8=-L/usr/lib64/ -llapack -lf77blas -latlas --with-openib CC=cc F77=gfortran ARMCI_DEFAULT_SHMMAX_UBOUND=131072
I'm lost in how intel mpi was used with gfortran. I thought it had to match
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