When running the molpro executables directly you need to ensure that the configuration options normally set up through the molpro.rc file when running the molpro front end are accounted for. The licence key problem you are seeing can probably be fixed by doing:
export MOLPRO_KEY="some_molpro_key"
or
setenv MOLPRO_KEY "some_molpro_key"
If that doesn't work and
molpro -n 2 ch2o_3.inp
also fails with the same error then check that your licence key hasn't become corrupted.
Best wishes, Nick
MOLPRO wrote:
I have installed the molprop_2002_6 mpp 8 binaries. Running the serial executable (molpro) has been done with no problems.
Global Arrays installs with no error and the test.x program works without error.
However, running the molprop_2002_6_p4_tcgmsg.exe executable (taken from the folder /usr/local/lib/molpro-mpp-Linux-i686-i4-2002.6 and renamed to tcgmsg.exe) results in the following:
[EMAIL PROTECTED] test_molpro]# ./parallel tcgmsg.exe ch2o_3.inp & [1] 3947 [EMAIL PROTECTED] test_molpro]# Creating: host=master, user=root, file=/root/test_molpro/tcgmsg.exe, port=34128
MPP nodes nproc
master.bw01.kres 2
ga_uses_ma=false, calling ma_init with nominal heap. Any -G option will be ignored.
!LICENCE! Password missing on licence token
!LICENCE! Password missing on licence token
2: interrupt(1)
WaitAll: No children or error in wait?
my PROCGRP file (tcgmsg.exe.p) looks like:
root master 2 /root/test_molpro/tcgmsg.exe /root/test_molpro
Any suggestions on what I am doing wrong?
Thanks.
Jim
