Problem with optimization

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9:08:10 AM PST - Tue, Jan 17th 2017
Hi,

Quote:Edoapra Jan 17th 1:18 am
Please post the output of the following commands

env | grep BLAS

env | grep USE

ldd $NWCHEM_TOP/bin/LINUX64/nwchem

head -24 $NWCHEM_TOP/src/tools/build/config.log


The first gives me nothing, the second gives:

$ env | grep USE
USER=dudektri


which is only my user name.
The complete env is as follows:

$ env
MPI_BUFS_PER_PROC=256
MODULE_VERSION_STACK=3.1.6
MKLROOT=/opt/intel/composerxe-2011.0.084/mkl
LESSKEY=/etc/lesskey.bin
LC_PAPER=pt_BR.UTF-8
NNTPSERVER=news
INFODIR=/usr/local/info:/usr/share/info:/usr/info
MANPATH=/opt/mpi/sgi/man:/opt/local/share/man:/opt/local/gromacs/share/man:/opt/intel/composerxe-2011.0.084/man/en_US:/opt/intel/composerxe-2011.0.084/man/en_US:/usr/local/man:/usr/local/share/man:/usr/share/man:/usr/man:/opt/c3/man:/usr/share/catman:/usr/catman:/opt/pbs/default/man:/opt/sgi/share/man
LC_ADDRESS=pt_BR.UTF-8
HOSTNAME=gauss
LC_MONETARY=pt_BR.UTF-8
XKEYSYMDB=/usr/share/X11/XKeysymDB
_MODULESBEGINENV_=/home/u/dudektri/.modulesbeginenv
INTEL_LICENSE_FILE=/opt/intel/composerxe-2011.0.084/licenses:/opt/intel/licenses:/home/u/dudektri/intel/licenses
HOST=gauss
TERM=xterm-256color
SHELL=/bin/bash
PROFILEREAD=true
HISTSIZE=1000
SSH_CLIENT=150.162.31.44 40556 22
LIBRARY_PATH=/opt/mpi/sgi/lib:/opt/intel/composerxe-2011.0.084/compiler/lib/intel64:/opt/intel/composerxe-2011.0.084/compiler/lib/intel64:/opt/intel/composerxe-2011.0.084/mkl/lib/intel64
FPATH=/opt/mpi/sgi/include:/opt/intel/composerxe-2011.0.084/mkl/include
MORE=-sl
LC_NUMERIC=pt_BR.UTF-8
QTDIR=/usr/lib/qt3
GMXMAN=/opt/local/gromacs/share/man
OLDPWD=/home/u/dudektri
MIC_LD_LIBRARY_PATH=/opt/intel/composerxe-2011.0.084/compiler/lib/mic
SSH_TTY=/dev/pts/9
JRE_HOME=/usr/lib64/jvm/jre
USER=dudektri
LS_COLORS=rs=0:di=01;34:ln=01;36:pi=40;33:so=01;35:do=01;35:bd=40;33;01:cd=40;33;01:or=40;31;01:su=37;41:sg=30;43:tw=30;42:ow=34;42:st=37;44:ex=01;32:*.tar=01;31:*.tgz=01;31:*.arj=01;31:*.taz=01;31:*.lzh=01;31:*.lzma=01;31:*.zip=01;31:*.z=01;31:*.Z=01;31:*.dz=01;31:*.gz=01;31:*.bz2=01;31:*.bz=01;31:*.tbz2=01;31:*.tz=01;31:*.deb=01;31:*.rpm=01;31:*.jar=01;31:*.rar=01;31:*.ace=01;31:*.zoo=01;31:*.cpio=01;31:*.7z=01;31:*.rz=01;31:*.jpg=01;35:*.jpeg=01;35:*.gif=01;35:*.bmp=01;35:*.pbm=01;35:*.pgm=01;35:*.ppm=01;35:*.tga=01;35:*.xbm=01;35:*.xpm=01;35:*.tif=01;35:*.tiff=01;35:*.png=01;35:*.svg=01;35:*.svgz=01;35:*.mng=01;35:*.pcx=01;35:*.mov=01;35:*.mpg=01;35:*.mpeg=01;35:*.m2v=01;35:*.mkv=01;35:*.ogm=01;35:*.mp4=01;35:*.m4v=01;35:*.mp4v=01;35:*.vob=01;35:*.qt=01;35:*.nuv=01;35:*.wmv=01;35:*.asf=01;35:*.rm=01;35:*.rmvb=01;35:*.flc=01;35:*.avi=01;35:*.fli=01;35:*.flv=01;35:*.gl=01;35:*.dl=01;35:*.xcf=01;35:*.xwd=01;35:*.yuv=01;35:*.aac=00;36:*.au=00;36:*.flac=00;36:*.mid=00;36:*.midi=00;36:*.mka=00;36:*.mp3=00;36:*.mpc=00;36:*.ogg=00;36:*.ra=00;36:*.wav=00;36:
MPI_BUFFER_MAX=2048
LD_LIBRARY_PATH=/opt/local/R/lib:/opt/local/python/lib:/opt/local/gnu/netcdf/lib:/opt/local/gnu/hdf5/lib:/opt/mpi/sgi/lib:/opt/local/lib:/opt/local/gromacs/lib:/opt/local/gnu/fftw/lib:/opt/intel/composerxe-2011.0.084/compiler/lib/intel64:/opt/intel/composerxe-2011.0.084/mpirt/lib/intel64:/opt/intel/composerxe-2011.0.084/compiler/lib/intel64:/opt/intel/composerxe-2011.0.084/mkl/lib/intel64
LC_TELEPHONE=pt_BR.UTF-8
XNLSPATH=/usr/share/X11/nls
ENV=/etc/bash.bashrc
OSCAR_HOME=/opt/oscar
CPATH=/opt/mpi/sgi/include:/opt/intel/composerxe-2011.0.084/mkl/include
HOSTTYPE=x86_64
FROM_HEADER=
GMXDATA=/opt/local/gromacs/share/gromacs
PAGER=less
CSHEDIT=emacs
ANYRC=true
XDG_CONFIG_DIRS=/etc/xdg
NLSPATH=/opt/intel/composerxe-2011.0.084/compiler/lib/intel64/locale/%l_%t/%N:/opt/intel/composerxe-2011.0.084/mkl/lib/intel64/locale/%l_%t/%N:/opt/intel/composerxe-2011.0.084/debugger/intel64/locale/%l_%t/%N
MINICOM=-c on
MODULE_VERSION=3.1.6
MAIL=/var/mail/dudektri
PATH=/home/u/dudektri/.bin:/home/u/dudektri/bin:/opt/local/R/bin:/opt/local/python/bin:/opt/local/gnu/netcdf/bin:/opt/local/gnu/hdf5/bin:/opt/mpi/sgi/bin:/opt/local/bin:/opt/local/gromacs/bin:/opt/intel/composerxe-2011.0.084/bin/intel64:/opt/intel/composerxe-2011.0.084/mpirt/bin/intel64:/opt/local/cmake/bin:/home/u/dudektri/bin:/usr/local/bin:/usr/bin:/bin:/usr/bin/X11:/usr/X11R6/bin:/usr/games:/usr/lib64/jvm/jre/bin:/opt/c3/bin:/usr/lib/mit/bin:/usr/lib/mit/sbin:/opt/local/maple15/bin:/opt/local/MATLAB/R2014a/bin:/opt/pbs/default/bin:.:/usr/lib/qt3/bin:/opt/sgi/sbin:/opt/sgi/bin:/opt/local/gnu/wrf
CPU=x86_64
JAVA_BINDIR=/usr/lib64/jvm/jre/bin
SSH_SENDS_LOCALE=yes
LC_IDENTIFICATION=pt_BR.UTF-8
R_LIBS=/home/u/dudektri/.rlibs
MPI_IB_PAYLOAD=128
MLM_LICENSE_FILE=27010@gauss
DADOS=/dados/dudektri
INPUTRC=/etc/inputrc
PWD=/home/u/dudektri
_LMFILES_=/opt/local/share/modules/modulefiles/mpt/2.03
JAVA_HOME=/usr/lib64/jvm/jre
EDITOR=vim
LANG=en_US.UTF-8
PYTHONSTARTUP=/etc/pythonstart
MODULEPATH=/opt/local/share/modules/modulefiles:/usr/share/modules:/usr/share/modules/modulefiles
LOADEDMODULES=mpt/2.03
LC_MEASUREMENT=pt_BR.UTF-8
C3_RSH=ssh -oConnectTimeout=10 -oForwardX11=no
QT_SYSTEM_DIR=/usr/share/desktop-data
SHLVL=1
HOME=/home/u/dudektri
LESS_ADVANCED_PREPROCESSOR=no
OSTYPE=linux
LS_OPTIONS=-N --color=tty -T 0
XCURSOR_THEME=crystalwhite
WINDOWMANAGER=/usr/bin/gnome
MPI_BUFS_THRESHOLD=1
GNUTERM=dumb
G_FILENAME_ENCODING=@locale,UTF-8,ISO-8859-15,CP1252
MPI_ROOT=/opt/mpi/sgi
GMXBIN=/opt/local/gromacs/bin
LESS=-M -I
MACHTYPE=x86_64-suse-linux
LOGNAME=dudektri
CVS_RSH=ssh
XDG_DATA_DIRS=/usr/share:/etc/opt/kde3/share:/opt/kde3/share
GMXLDLIB=/opt/local/gromacs/lib
SSH_CONNECTION=150.162.31.44 40556 143.54.22.90 22
LC_CTYPE=pt_BR.UTF-8
MODULESHOME=/usr/share/modules
PKG_CONFIG_PATH=/opt/local/gromacs/lib/pkgconfig
LESSOPEN=lessopen.sh %s
INFOPATH=/usr/local/info:/usr/share/info:/usr/info
INCLUDE=/opt/local/python/include:/opt/intel/composerxe-2011.0.084/mkl/include
LESSCLOSE=lessclose.sh %s %s
LC_TIME=pt_BR.UTF-8
G_BROKEN_FILENAMES=1
JAVA_ROOT=/usr/lib64/jvm/jre
COLORTERM=1
LC_NAME=pt_BR.UTF-8
_=/usr/bin/env


The third (path adapted to suit the cluster):

$ ldd /opt/local/nwchem/bin/nwchem 
	linux-vdso.so.1 =>  (0x00007fff537ff000)
	libacml_mv.so => not found
	libacml.so => not found
	libmpi.so => /opt/mpi/sgi/lib/libmpi.so (0x00007fe4444e8000)
	libgfortran.so.3 => /usr/lib64/libgfortran.so.3 (0x00007fe44420e000)
	libm.so.6 => /lib64/libm.so.6 (0x00007fe443fb8000)
	libgcc_s.so.1 => /lib64/libgcc_s.so.1 (0x00007fe443da1000)
	libc.so.6 => /lib64/libc.so.6 (0x00007fe443a43000)
	/lib64/ld-linux-x86-64.so.2 (0x00007fe444817000)
	libdl.so.2 => /lib64/libdl.so.2 (0x00007fe44383f000)
	librt.so.1 => /lib64/librt.so.1 (0x00007fe443636000)
	libcpuset.so.1 => /usr/lib64/libcpuset.so.1 (0x00007fe443429000)
	libpthread.so.0 => /lib64/libpthread.so.0 (0x00007fe44320c000)
	libbitmask.so.1 => /usr/lib64/libbitmask.so.1 (0x00007fe443008000)


Unfortunately I am not the one who compiled the program and the guy who did is unreachable at the moment.
Thus, I do not have access to config.log right now, but I hope the above already gives some useful hint.

$ find / -iname 'config.log' 2> /dev/null
/opt/mpi/gnu/openmpi-1.10.2/share/vampirtrace/config.log
/opt/mpi/gnu/openmpi-1.6.5/share/vampirtrace/config.log
/opt/mpi/intel/openmpi-1.10.2/share/vampirtrace/config.log
/opt/mpi/intel/openmpi-1.6.5/share/vampirtrace/config.log


In case I get access to it I will report immediately.
Thank you for your time and help!

All the best,
Felipe


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