Problems installing Gaussian on CentOS (Rocks6.2)

3BABY · 11-28-2015, 11:04 PM

Hi all,

first post here & im fairly new to linux - so i appricate your patience :-)

im having some difficulty installing Gaussian on a new Headnode using Rocks6.2, i have got the gaussian .tgz file extracted in my "gaussian" dir following the below instructions from a few difference sources:

http://linuxtoolkit.blogspot.co.nz/2...ision-a02.html

http://www.gaussian.com/g_tech/install/g09src.pdf

http://www.gaussian.com/g_tech/install/g09bin.pdf

i have the extracted "g09" file in /export/home/user1/gaussian/g09
i am doing this as "user1" (but have also had the same issue as root) im very stuck and trying to compile (step 9) using the source command

i'm suspecting there is some issue with the .login and .profile files, when i open these files with a text editor im not sure where to put in the environment variables.

i get the error:

[user1@test1 bsd]$ source g09.login
-bash: g09.login: line 26: syntax error near unexpected token `setenv'
-bash: g09.login: line 26: `if (! $?PGI ) setenv PGI /usr/pgi'
[user1@test1 bsd]$

please see below for the terminal output:

Code:

login as: user1
Using keyboard-interactive authentication.
Password:
Last login: Sun Nov 29 10:21:31 2015 from 192.168.201.252
Rocks 6.2 (SideWinder)
Profile built 22:16 28-Nov-2015

Kickstarted 11:36 29-Nov-2015
[user1@test1 ~]$ ls
Desktop  gaussian  gm  scratch
[user1@test1 ~]$ cd gaussian
[user1@test1 gaussian]$ cd g09
[user1@test1 g09]$ ls
amber98.prm   gau-fsplit   l1101.hlp  l303.exe  l609.exe  l923.exe
amber.prm     gau-machine  l1102.exe  l308.exe  l610.exe  l923.hlp
basis         gauopt       l110.exe   l310.exe  l612.exe  l9999.exe
bsd           gauopt.hlp   l1110.exe  l311.exe  l701.exe  l9999.hlp
c8609         gauoptl      l1111.exe  l314.exe  l702.exe  mdutil.hlp
c8609.hlp     gauoptl.hlp  l1111.hlp  l316.exe  l703.exe  mm
chkchk        gautraj      l1112.exe  l318.exe  l716.exe  mm2.prm
copychk       gdrgen       l111.exe   l319.exe  l716.hlp  mm.hlp
cubegen       ghelp        l112.exe   l320.exe  l717.exe  newzmat
cubegen.hlp   ghelp.hlp    l113.exe   l401.exe  l718.exe  newzmat.hlp
cubman        ghmain.hlp   l114.exe   l401.hlp  l801.exe  oplsaa.prm
cubman.hlp    ham506       l115.exe   l402.exe  l801.hlp  putil.hlp
demofc        ham506.hlp   l115.hlp   l405.exe  l802.exe  putils.hlp
dftba.prm     l1002.exe    l116.exe   l405.hlp  l804.exe  rdmat
dftbpar.prm   l1002.hlp    l117.exe   l502.exe  l811.exe  rwfdump
doc           l1003.exe    l118.exe   l502.hlp  l901.exe  rwfdump.hlp
dreiding.prm  l1003.hlp    l120.exe   l503.exe  l902.exe  testrt
e1.com        l1014.exe    l121.exe   l503.hlp  l903.exe  testrt.hlp
e1.log        l101.exe     l122.exe   l506.exe  l904.exe  tests
em64t.flag    l101.hlp     l123.exe   l506.hlp  l905.exe  trajgen
formchk       l102.exe     l123.hlp   l508.exe  l906.exe  uff.prm
formchk.hlp   l103.exe     l124.exe   l510.exe  l908.exe  unfchk
freqchk       l103.hlp     l1.exe     l510.hlp  l913.exe  unfchk.hlp
freqmem       l105.exe     l1.hlp     l601.exe  l913.hlp  user1
g09           l106.exe     l202.exe   l601.hlp  l914.exe  utilam.hlp
Gau-7794.inp  l107.exe     l202.hlp   l602.exe  l915.exe  util.hlp
Gau-8626.inp  l108.exe     l301.exe   l604.exe  l916.exe  utilnz.hlp
Gau-9128.inp  l109.exe     l301.hlp   l607.exe  l916.hlp  wrmat
gau-cpp       l1101.exe    l302.exe   l608.exe  l918.exe
[user1@test1 g09]$ cd bsd
[user1@test1 bsd]$ ls
at              do-util               gau-get      mygau
bldg09          examine_size          gau-hname    numdiff
cachesize       extract-ghelp         gau-nname    platform_d01.pdf
change_size     extuffex              gau-ranlib   release_d01.pdf
checkf          extuffex.bat          gau-unlimit  ren
ckall           fetch-ref             gdiff        rennew
ckfail          fixlib                GDiff.class  rfhello
ckwork          fixlog.pl             GDiff.java   save-working
cleanscr        g09.login             get-ref      setcdef
clearipc        g09.profile           getx         set-mflags
cloneg09        gau-arflags           ghelp.awk    setup-linda
clone-working   GauDiff_Compare.pm    gzt          setup-make
cmpred          GauDiff_diff.css      install      subg09
co1             GauDiff_GenOpt.pm     linda-ln     target
comp            GauDiff_IO.pm         linda-lnx    tbzip
comp4           GauDiff_JobInfo.pm    lxi-working  testl1
compall         GauDiff_sorttable.js  lx-working   test-times
comphalf        GauDiff_Status.pm     make-edir    tgzip
convert-mm2     GauDiff_TestFiles.pm  make-ldir    upd
convert_tinker  GauDiff_TextUtils.pm  make-nutill  updatelink
cpp.h           GauDiff_Utils.pm      makeutilcd   updatelink1
diff-src        Gau_External          mkunixcd     x86type
dom             gau-fixexe            movemerged
[user1@test1 bsd]$ source g09.login
-bash: g09.login: line 26: syntax error near unexpected token `setenv'
-bash: g09.login: line 26: `if (! $?PGI ) setenv PGI /usr/pgi'
[user1@test1 bsd]$

The installation documentation suggests putting:

Code:

"You are now ready to run. Users will want to add the following to their .login or .profile file:

# .login commands 
setenv g09root "dir" 
setenv GAUSS_SCRDIR "sdir" 
source $g09root/g09/bsd/g09.login 
 

# .profile commands
g09root="dir"
GAUSS_SCRDIR="sdir"
export g09root GAUSS_SCRDIR
 . $g09root/g09/bsd/g09.profile
"

but i dont how i am to arrange this in the .login file i have:

Code:

#
# These commands set up for use of Gaussian 09.  They should be source'd
# into each Gaussian 09 user's .login file, after setting the following
# environment variable:
#
# g09root -- Directory which contains the g09 main directory.  Defaults
#            to users's home directory if not defined before entry.
#
# Top directories for the program:
#
if ($?g09root) then
  set gr="$g09root"
else
  set gr="$HOME"
  endif
setenv GAUSS_EXEDIR "$gr/g09/bsd:$gr/g09/local:$gr/g09/extras:$gr/g09"
setenv GAUSS_LEXEDIR "$gr/g09/linda-exe"
setenv GAUSS_ARCHDIR "$gr/g09/arch"
setenv GAUSS_BSDDIR "$gr/g09/bsd"
setenv GV_DIR "$gr/gv"
if (-e $GV_DIR/gview.app) then
  alias gv 'open $GV_DIR/gview.app'
else
  alias gv "$GV_DIR/gview.csh"
  endif
if (! $?PGI ) setenv PGI /usr/pgi
if (! $?PGIDIR ) then
  foreach y (linux86-64 linux86)
    foreach x (11.10 11.8 11.6 11.5 10.5 9.0-4 8.0-6 7.2-5 7.1-5 7.1-4 7.1-3 7.1-2 7.1-1)
      if (-e ${PGI}/$y/$x) then
        setenv PGIDIR ${PGI}/$y/$x
        goto PGIDONE
        endif
      end
    end
  setenv PGIDIR $PGI/unknown
PGIDONE:
  endif
if ($?PATH) then
  setenv PATH "${PATH}:$GAUSS_EXEDIR"
else
  setenv PATH "$GAUSS_EXEDIR"
  endif
if ($?PERL5LIB) then
  setenv PERL5LIB "${PERL5LIB}:$gr/g09/bsd"
else if ($?PERLLIB) then
  setenv PERLLIB "${PERLLIB}:$gr/g09/bsd"
else
  setenv PERLLIB "$gr/g09/bsd"
  endif
rehash
setenv _DSM_BARRIER SHM
setenv _RLD_ARGS "-log /dev/null"
if ($?LD_LIBRARY64_PATH) then
  setenv LD_LIBRARY64_PATH "${GAUSS_EXEDIR}:${GV_DIR}/lib:${LD_LIBRARY64_PATH}"
  endif
if ($?LD_LIBRARY_PATH) then
# gv lib has to be at end for IA64 otherwise IA32 .so files there confuse things
  setenv LD_LIBRARY_PATH "${GAUSS_EXEDIR}:${LD_LIBRARY_PATH}:${GV_DIR}/lib"
else
  setenv LD_LIBRARY_PATH "${GAUSS_EXEDIR}:${GV_DIR}/lib"
  endif
#
# Environment variables pointing to the standard directories.
#
setenv G09BASIS "$gr/g09/basis"
set gman="$gr/g09/bsd"
if ($?MANPATH) then
  setenv MANPATH "${gman}:$MANPATH"
  endif
alias sl "$gr/g09/tests/searchlog.csh"
#
# Set up for compiling and debugging of Gaussian 09:
#
set mname = "`set-mflags x`"
set mflags = "`set-mflags`"
alias mg "$mname -f bsd/g09.make $mflags"
if (-e $g09root/g09/bsd/setup-make) then
  source $g09root/g09/bsd/setup-make
  endif
if (-e "`which gau-machine`") then
  set mach = "`gau-machine`"
else
  set mach = "unknown"
  endif
if ("$mach" == "necsx") then
  # The following is needed for the NEC
  setenv F_ERROPT1 271,271,2,1,2,2,2,2
  setenv OMP_NUM_THREADS 1
  setenv F_ERROPT2 0,999,1,1,1,1,2,2
  setenv F_SYSLEN 1024
else if ("$mach" == "sgi") then
  setenv _RLD_ARGS "-log /dev/null"
# for sgi debugging
# setenv TRAP_FPE "DEBUG;OVERFL=ABORT;DIVZERO=ABORT;INVALID=ABORT;INT_OVERFL=ABORT"
  setenv TRAP_FPE "OVERFL=ABORT;DIVZERO=ABORT;INT_OVERFL=ABORT"
  setenv MP_STACK_OVERFLOW OFF
else if ("$mach" == "ia64") then
#  setenv MALLOC_CHECK_ 2
# The following is to avoid weirdness with Intel's MKL library on IA64:
  setenv KMP_STACKSIZE 20971520
  setenv KMP_AFFINITY disabled
  set ldplace = "`which dplace`"
  if (! $status) then
    setenv GAUSS_DPLACE "1"
    endif
  unsetenv LD_ASSUME_KERNEL
else if ("$mach" == "crayx1") then
# avoid small heap limit on Cray X1
  setenv X1_LOCAL_HEAP_SIZE '0xbff7000000'
else if ("$mach" == "ibm_rs6k_linux") then
# fix LD_LIBRARY_PATH so that the Linda workers can start
  if ($?LD_LIBRARY_PATH) then
    setenv LD_LIBRARY_PATH "/opt/ibmcmp/lib64:${LD_LIBRARY_PATH}"
  else
    setenv LD_LIBRARY_PATH "/opt/ibmcmp/lib64"
    endif
  endif
setenv PGI_TERM "trace,abort"
set xtmp = "$gr/g09/tests/search.csh"
alias ss "$xtmp log ia64"
alias si "$xtmp log ibm"
set unl = "$gr/g09/bsd/gau-unlimit"
if (-e $unl) then
  source $unl
else
  echo "g09.login warning: $unl not found"
  endif
unset gr
unset gman
unset xtmp

and the g09.profile file:

Code:

#
# These commands set up for use of Gaussian 09.  They should be source'd
# into each Gaussian 09 user's .login file, after setting the following
# environment variable:
#
# g09root -- Directory which contains the g09 main directory.  Defaults
#            to users's home directory if not defined before entry.
#
# Top directories for the program:
#
gr=$HOME
if [ "$g09root" ]
  then gr=$g09root
  fi
export GAUSS_EXEDIR="$gr/g09/bsd:$gr/g09/local:$gr/g09/extras:$gr/g09"
export GAUSS_LEXEDIR="$gr/g09/linda-exe"
export GAUSS_ARCHDIR="$gr/g09/arch"
export GAUSS_BSDDIR="$gr/g09/bsd"
export GV_DIR="$gr/gv"
if [ -e "$GV_DIR/gview.app" ]; then
  alias gv='open $GV_DIR/gview.app'
else
  alias gv="$GV_DIR/gview.csh"
  fi
if [ "$PATH" ]; then
  export PATH="$PATH:$GAUSS_EXEDIR"
else
  export PATH="$GAUSS_EXEDIR"
  fi
export _DSM_BARRIER="SHM"
if [ "$LD_LIBRARY64_PATH" ]; then
  export LD_LIBRARY64_PATH="$GAUSS_EXEDIR:$GV_DIR/lib:$LD_LIBRARY64_PATH"
else
  if [ "$LD_LIBRARY_PATH" ]; then
#   gv lib has to be at end for IA64 otherwise IA32 .so files there confuse things
    export LD_LIBRARY_PATH="$GAUSS_EXEDIR:$LD_LIBRARY_PATH:$GV_DIR/lib"
  else
    export LD_LIBRARY_PATH="$GAUSS_EXEDIR:$GV_DIR/lib"
    fi
  fi
export G09BASIS="$gr/g09/basis"
alias sl="$gr/g09/tests/searchlog.csh"
mach="$(gau-machine)"
if [ "$mach" = "necsx" ]; then
  export F_ERROPT1="271,271,2,1,2,2,2,2"
  export OMP_NUM_THREADS="1"
  export F_ERROPT2="0,999,1,1,1,1,2,2"
  export F_SYSLEN="1024"
  fi
if [ "$mach" = "sgi" ]; then
  export _RLD_ARGS="-log /dev/null"
  export TRAP_FPE="OVERFL=ABORT;DIVZERO=ABORT;INT_OVERFL=ABORT"
  export MP_STACK_OVERFLOW="OFF"
  fi
if [ "$mach" = "ia64" ]; then
# The following is to avoid weirdness with Intel's MKL library on IA64:
  export KMP_STACKSIZE="20971520"
  export KMP_AFFINITY="disabled"
  place="`which dplace`"
  if [ "$?" == 0 ] ; then
    export GAUSS_DPLACE="1"
    fi
  fi
if [ "$mach" = "crayx1" ]; then
# avoid small heap limit on Cray X1
  export X1_LOCAL_HEAP_SIZE='0xbff7000000'
  fi
if [ "$mach" = "ibm_rs6k_linux" ]; then
# fix LD_LIBRARY_PATH so that the Linda workers can start
  export LD_LIBRARY_PATH="/opt/ibmcmp/lib64:$LD_LIBRARY_PATH"
  fi
export PGI_TERM='trace,abort'
ulimit -c 0
ulimit -d hard
ulimit -f hard
ulimit -l hard
ulimit -m hard
ulimit -n hard
ulimit -s hard
ulimit -t hard
ulimit -u hard

i have read this link also

https://www.quora.com/Can-Gaussian09...d-in-Ubuntu-11

i fear the problem could be to do with the dir or the environment vars or ownership? sorry if this is an easy problem.. any help would be MUCH appreciated!

oldtechaa · 12-01-2015, 08:06 AM

It is a coding error in this line:

Code:

if (! $?PGI ) setenv PGI /usr/pgi

Apparently, "setenv" does not belong in that position in the line. I'm not a great programmer, though, and I don't know what Gaussian is, but maybe this can help track it down.

ericson007 · 12-01-2015, 08:57 AM

This may be a long shot but I see rocks is based on centos. Centos run selinux. So,
Lets see if selinux is running

Code:

getenforce

If it is,
try using gausian after

Code:

setenforce permissive

If it works, we know it is an selinux problem. If it is you can create custom rules to allow it. But please check and report back after setting selinux to permissive.

If that did not work, remember to set selinux to what it was before.

Options for setenforce are

disable
permissive
enforcing

ntubski · 12-01-2015, 10:12 AM

Quote:

Originally Posted by 3BABY

The installation documentation suggests putting:

Code:

"You are now ready to run. Users will want to add the following to their .login or .profile file:

It's unfortunate that the documentation doesn't state this clearly, but it looks like g09.login is meant for users of csh (and derivatives), while g09.profile is meant for sh (and derivatives like bash). Since you're using bash, you should only source g09.profile, not g09.login.

3BABY · 12-01-2015, 04:06 PM

Quote:

Originally Posted by ericson007

This may be a long shot but I see rocks is based on centos. Centos run selinux. So,
Lets see if selinux is running

Code:

getenforce

If it is,
try using gausian after

Code:

setenforce permissive

If it works, we know it is an selinux problem. If it is you can create custom rules to allow it. But please check and report back after setting selinux to permissive.

If that did not work, remember to set selinux to what it was before.

Options for setenforce are

disable
permissive
enforcing

Thanks for the reply, getenforce give me back "Disabled"

3BABY · 12-01-2015, 04:28 PM

Ok, so what i have done is created a new install of Rock6.2 (CentOS 6.6) on a VM and im going to try and work out all the bugs with installing gaussian/linda before i attempt it on the actual cluster hardware.

what i have attempted so far is:

created a new install and loged in as root, and have also created a user called "user2". loged in as root =>

Quote:

#groupadd -g 497 gaussian
#usermod -a G gaussian root
usermod: no changes
#usermod -a G gaussian user2
usermod: no changes

i have unpacked the gaussian.tgz file and it in dir as a folder named "g09": /root/Desktop/DATA1/Gaussian09D_Intel/tar/g09

then installed:

in the g09 directory:

Quote:

# ./bsd/install
install completed successfully

So my question is this: do i need to compile anything? it sounds to me like the package already comes complied, if we have a look inside the g09 folder we have:

http://s27.postimg.org/ki88btfub/image.png

from what ive read on some of the install documents/web page how to's Gaussian either supplies the source or precompiled binaries.. with the latter, i should just need to set the enviroment variables for the g09 dir, the scratch file etc.

as per the how to (if im modifying the .profile ) im supposed to modify it to represent: (as above posted)

# .profile commands

g09root="dir"
GAUSS_SCRDIR="sdir"
export g09root GAUSS_SCRDIR
. $g09root/g09/bsd/g09.profile

but this is what i see when i open .profile:

Code:

#
# These commands set up for use of Gaussian 09.  They should be source'd
# into each Gaussian 09 user's .login file, after setting the following
# environment variable:
#
# g09root -- Directory which contains the g09 main directory.  Defaults
#            to users's home directory if not defined before entry.
#
# Top directories for the program:
#
gr=$HOME
if [ "$g09root" ]
  then gr=$g09root
  fi
export GAUSS_EXEDIR="$gr/g09/bsd:$gr/g09/local:$gr/g09/extras:$gr/g09"
export GAUSS_LEXEDIR="$gr/g09/linda-exe"
export GAUSS_ARCHDIR="$gr/g09/arch"
export GAUSS_BSDDIR="$gr/g09/bsd"
export GV_DIR="$gr/gv"
if [ -e "$GV_DIR/gview.app" ]; then
  alias gv='open $GV_DIR/gview.app'
else
  alias gv="$GV_DIR/gview.csh"
  fi
if [ "$PATH" ]; then
  export PATH="$PATH:$GAUSS_EXEDIR"
else
  export PATH="$GAUSS_EXEDIR"
  fi
export _DSM_BARRIER="SHM"
if [ "$LD_LIBRARY64_PATH" ]; then
  export LD_LIBRARY64_PATH="$GAUSS_EXEDIR:$GV_DIR/lib:$LD_LIBRARY64_PATH"
else
  if [ "$LD_LIBRARY_PATH" ]; then
#   gv lib has to be at end for IA64 otherwise IA32 .so files there confuse things
    export LD_LIBRARY_PATH="$GAUSS_EXEDIR:$LD_LIBRARY_PATH:$GV_DIR/lib"
  else
    export LD_LIBRARY_PATH="$GAUSS_EXEDIR:$GV_DIR/lib"
    fi
  fi
export G09BASIS="$gr/g09/basis"
alias sl="$gr/g09/tests/searchlog.csh"
mach="$(gau-machine)"
if [ "$mach" = "necsx" ]; then
  export F_ERROPT1="271,271,2,1,2,2,2,2"
  export OMP_NUM_THREADS="1"
  export F_ERROPT2="0,999,1,1,1,1,2,2"
  export F_SYSLEN="1024"
  fi
if [ "$mach" = "sgi" ]; then
  export _RLD_ARGS="-log /dev/null"
  export TRAP_FPE="OVERFL=ABORT;DIVZERO=ABORT;INT_OVERFL=ABORT"
  export MP_STACK_OVERFLOW="OFF"
  fi
if [ "$mach" = "ia64" ]; then
# The following is to avoid weirdness with Intel's MKL library on IA64:
  export KMP_STACKSIZE="20971520"
  export KMP_AFFINITY="disabled"
  place="`which dplace`"
  if [ "$?" == 0 ] ; then
    export GAUSS_DPLACE="1"
    fi
  fi
if [ "$mach" = "crayx1" ]; then
# avoid small heap limit on Cray X1
  export X1_LOCAL_HEAP_SIZE='0xbff7000000'
  fi
if [ "$mach" = "ibm_rs6k_linux" ]; then
# fix LD_LIBRARY_PATH so that the Linda workers can start
  export LD_LIBRARY_PATH="/opt/ibmcmp/lib64:$LD_LIBRARY_PATH"
  fi
export PGI_TERM='trace,abort'
ulimit -c 0
ulimit -d hard
ulimit -f hard
ulimit -l hard
ulimit -m hard
ulimit -n hard
ulimit -s hard
ulimit -t hard
ulimit -u hard

so im a little confused as to where i need to put the g09 directory in the g09.profile? i.e. /root/Desktop/DATA1/Gaussian09D_Intel/tar/g09

Thanks all for the help on this one

ntubski · 12-01-2015, 04:46 PM

Quote:

Originally Posted by 3BABY

as per the how to (if im modifying the .profile ) im supposed to modify it to represent: (as above posted)

# .profile commands

g09root="dir"
GAUSS_SCRDIR="sdir"
export g09root GAUSS_SCRDIR
. $g09root/g09/bsd/g09.profile

I think when they are talking about .profile, they mean the one in the $HOME directory: ~/.profile.

Quote:

but this is what i see when i open .profile:

But I'm not sure which one you're talking about? What you posted looks like the same as the g09.profile contents you posted earlier.

3BABY · 12-01-2015, 04:53 PM

Quote:

Originally Posted by ntubski

I think when they are talking about .profile, they mean the one in the $HOME directory: ~/.profile.

But I'm not sure which one you're talking about? What you posted looks like the same as the g09.profile contents you posted earlier.

Yes, sorry the file is called "g09.profile" and they also reference "g09.login" ... the one i am talking about is g09.profile this is in the /g09 directory.. the contents of g09.profile is what i posted, you are correct... im just unsure how to modify g09.profile to represent what they suggest. i.e where do i put "/root/Desktop/DATA1/Gaussian09D_Intel/tar/g09" in the g09.profile file?

ericson007 · 12-01-2015, 05:17 PM

Code:

g09root="/root/rest_of_path"
GAUSS_SCRDIR="/tmp"

Make sure about file permissions. If you are putting stuff in the root home folder and trying to execute as other users, you wont get far.

Permissions should be 755 according to what i saw on a university website.

ericson007 · 12-01-2015, 05:21 PM

Here is that link

http://accc.uic.edu/answer/how-do-i-use-gaussian

3BABY · 12-01-2015, 05:33 PM

Quote:

Originally Posted by ericson007

Here is that link

http://accc.uic.edu/answer/how-do-i-use-gaussian

Thanks for the link, i had seen that link before in my search.. however im a little lost with shell (ill need todo some more reading on this topic)..

if i run from the g09 directory, with an example input file for gaussian "test1.com" that i have prepaired:

Quote:

# pwd
/root/Desktop/DATA1/Gaussian09D_Intel/tar/g09
# ./g09 test1.com test.log

i get back:

Quote:

sh: l1.exe: command not found

i am trying this all out logged in as root.

ericson007 · 12-01-2015, 05:39 PM

You did not download the version ending with w by any chance?

Does all versions have exe files you must use? Exe files in a linux distro seems a bit odd. But possible. Are you sure you set the executable bit?

ntubski · 12-01-2015, 06:02 PM

Quote:

Originally Posted by 3BABY

Yes, sorry the file is called "g09.profile" and they also reference "g09.login" ... the one i am talking about is g09.profile this is in the /g09 directory.. the contents of g09.profile is what i posted, you are correct... im just unsure how to modify g09.profile to represent what they suggest. i.e where do i put "/root/Desktop/DATA1/Gaussian09D_Intel/tar/g09" in the g09.profile file?

Don't modify the g09.profile, instead add that stuff to your ~/.profile (if it doesn't exist, then create it). Just ignore g09.login, because that is for csh.

Code:

g09root="dir"
GAUSS_SCRDIR="sdir"
export g09root GAUSS_SCRDIR
. $g09root/g09/bsd/g09.profile

I guess instead of "dir" you should write "/root/Desktop/DATA1/Gaussian09D_Intel/tar".

3BABY · 12-01-2015, 06:14 PM

Quote:

Originally Posted by ericson007

You did not download the version ending with w by any chance?

Does all versions have exe files you must use? Exe files in a linux distro seems a bit odd. But possible. Are you sure you set the executable bit?

i have version M6L-103X and E64-930X .. both of which contain multiple .exe's, from a document i have the format for the "install disk" as Mxx-10yz.tgz as far as i can tell the "xx" is platform, Power PC, 32Mac or 64 Mac, y is version number, and z corresponds to: X stands for G09 binaries, an N would stand for G09 binaries + linda TCP, and an U for G09 utilities.

i dont have any documentation that refers to a "w"... what would a "w" mean?

The version im using in all of this thread is M6L-103X

ericson007 · 12-01-2015, 06:51 PM

Windows binaries. Sorry mate, I will have a look into it a bit more, at a loss here as to what the issue could be.