SCF energy of the NWChem sample (H2O)


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head -30 $NWCHEM_TOP/src/tools/build/config.log

Quote:

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 5.6.5, which was
generated by GNU Autoconf 2.69. Invocation command line was

 $ ../ga-5.6.5/configure --prefix=/home/hong/nwchem-6.8.1/src/tools/install --with-tcgmsg --with-mpi=-I/usr/local/include -I/usr/local/lib -L/usr/local/lib -lmpi_usempif08 -lmpi_usempi_ignore_tkr -lmpi_mpifh -lmpi --enable-peigs --enable-underscoring --disable-mpi-tests --without-scalapack --without-lapack --without-blas --with-sockets CC=cc CXX=g++ F77=gfortran FFLAGS=-fno-aggressive-loop-optimizations ARMCI_DEFAULT_SHMMAX_UBOUND=131072

    1. --------- ##
    2. Platform. ##
    3. --------- ##

hostname = Mutant
uname -m = x86_64
uname -r = 4.18.0-25-generic
uname -s = Linux
uname -v = #26~18.04.1-Ubuntu SMP Thu Jun 27 07:28:31 UTC 2019

/usr/bin/uname -p = unknown
/bin/uname -X = unknown

/bin/arch = unknown
/usr/bin/arch -k = unknown
/usr/convex/getsysinfo = unknown
/usr/bin/hostinfo = unknown
/bin/machine = unknown
/usr/bin/oslevel = unknown
/bin/universe = unknown

PATH: /usr/local/sbin



ls -Rl $NWCHEM_TOP/src/tools/install

Quote:
/home/hong/nwchem-6.8.1/src/tools/install:
?? 12
drwxrwxr-x 2 hong hong 4096 7? 4 08:51 bin
drwxrwxr-x 2 hong hong 4096 7? 4 08:51 include
drwxrwxr-x 2 hong hong 4096 7? 4 08:51 lib

/home/hong/nwchem-6.8.1/src/tools/install/bin:
?? 60
-rwxr-xr-x 1 hong hong 17384 7? 4 08:51 adjust.x
-rwxr-xr-x 1 hong hong 9748 7? 4 08:51 armci-config
-rwxr-xr-x 1 hong hong 13040 7? 4 08:51 collisions.x
-rwxr-xr-x 1 hong hong 11388 7? 4 08:51 ga-config

/home/hong/nwchem-6.8.1/src/tools/install/include:
?? 244
-rw-r--r-- 1 hong hong 17249 7? 4 08:51 armci.h
-rw-r--r-- 1 hong hong 405 7? 4 08:51 chemio.h
-rw-r--r-- 1 hong hong 213 7? 4 08:51 coms.h
-rw-r--r-- 1 hong hong 2013 7? 4 08:51 dra.fh
-rw-r--r-- 1 hong hong 2721 7? 4 08:51 dra.h
-rw-r--r-- 1 hong hong 665 7? 4 08:51 eaf.fh
-rw-r--r-- 1 hong hong 1117 7? 4 08:51 eaf.h
-rw-r--r-- 1 hong hong 2422 7? 4 08:51 elio.h
-rw-r--r-- 1 hong hong 954 7? 4 08:51 error.h
-rw-r--r-- 1 hong hong 491 7? 4 08:51 farg.h
-rw-r--r-- 1 hong hong 692 7? 4 08:51 gacommon.h
-rw-r--r-- 1 hong hong 32477 7? 4 08:51 ga.h
-rw-r--r-- 1 hong hong 344 7? 4 08:51 ga-mpi.fh
-rw-r--r-- 1 hong hong 273 7? 4 08:51 ga-mpi.h
-rw-r--r-- 1 hong hong 22797 7? 4 08:51 ga-papi.h
-rw-r--r-- 1 hong hong 22771 7? 4 08:51 ga-wapi.h
-rw-r--r-- 1 hong hong 10462 7? 4 08:51 global.fh
-rw-r--r-- 1 hong hong 1027 7? 4 08:51 gpc.h
-rw-r--r-- 1 hong hong 5628 7? 4 08:51 macdecls.h
-rw-r--r-- 1 hong hong 951 7? 4 08:51 macommon.h
-rw-r--r-- 1 hong hong 2647 7? 4 08:51 maf2c.fh
-rw-r--r-- 1 hong hong 4991 7? 4 08:51 mafdecls.fh
-rw-r--r-- 1 hong hong 805 7? 4 08:51 matypes.h
-rw-r--r-- 1 hong hong 3368 7? 4 08:51 message.h
-rw-r--r-- 1 hong hong 286 7? 4 08:51 msgtypesc.h
-rw-r--r-- 1 hong hong 239 7? 4 08:51 msgtypesf.h
-rw-r--r-- 1 hong hong 4533 7? 4 08:51 parmci.h
-rw-r--r-- 1 hong hong 321 7? 4 08:51 scope.h
-rw-r--r-- 1 hong hong 295 7? 4 08:51 sf.fh
-rw-r--r-- 1 hong hong 870 7? 4 08:51 sf.h
-rw-r--r-- 1 hong hong 377 7? 4 08:51 string-util.h
-rw-r--r-- 1 hong hong 721 7? 4 08:51 table.h
-rw-r--r-- 1 hong hong 157 7? 4 08:51 tcgmsg.fh
-rw-r--r-- 1 hong hong 1534 7? 4 08:51 tcgmsg.h
-rw-r--r-- 1 hong hong 464 7? 4 08:51 typesf2c.h

/home/hong/nwchem-6.8.1/src/tools/install/lib:
?? 2956
-rw-r--r-- 1 hong hong 467474 7? 4 08:51 libarmci.a
-rwxr-xr-x 1 hong hong 1139 7? 4 08:51 libarmci.la
-rw-r--r-- 1 hong hong 2545888 7? 4 08:51 libga.a
-rwxr-xr-x 1 hong hong 1188 7? 4 08:51 libga.la


Thank you.