[molpro-user] Molpro 2010.1 PL20 with mpich2-nemesis and GA 5.0.2

[Jacek Klos]

Dear Molpro Users and Developers,

I compiled a source code for 2010.1 PL 20 with GA 5.0.2 and mpich2- 
nemesis. The machine is Mac OS X 10.6.7 with the newest Intel Ifort  
Composer XE.
  When I run tests, I get the following error:
Running job c6h6_freq_restart.test
0:Child process terminated prematurely, status=: 0
(rank:0 hostname:mha-macpro5.umd.edu pid:77252):ARMCI DASSERT fail.  
src/signaltrap.c:SigChldHandler():178 cond:0
**** PROBLEMS WITH JOB c6h6_freq_restart.test
**** For further information, look in the output file
**** /opt/molpro_mpp/molpro2010_GA5.0.2/molpro2010.1/testjobs/ 
c6h6_freq_restart.errout
Running job ch3_cosmo_dft.test
0:Child process terminated prematurely, status=: 0
(rank:0 hostname:mha-macpro5.umd.edu pid:77352):ARMCI DASSERT fail.  
src/signaltrap.c:SigChldHandler():178 cond:0
Running job ch4_b2plyp.test
0:Child process terminated prematurely, status=: 0
(rank:0 hostname:mha-macpro5.umd.edu pid:77487):ARMCI DASSERT fail.  
src/signaltrap.c:SigChldHandler():178 cond:0

Molpro first creates errout with the info of child process abortion,  
but then molpro continues and finished a job and regular output is  
created and
it looks like molpro finishes a job OK. Here are my options for  
configures:

Mpich2:
sudo ./configure --with-device=ch3:nemesis --with-pm=gforker --prefix=/ 
usr/local/mpich2_1.3.2p1_nemesis --enable-fc FC=ifort --enable-cc  
CC=gcc --enable-cxx CXX=g++

GA 5.0.2
sudo ./configure --with-tcgmsg --with-mpi="-I/usr/local/ 
mpich2_1.3.2p1_nemesis/include -L/usr/local/mpich2_1.3.2p1_nemesis/lib  
-lpmpich -lmpich -lopa -lmpl" --enable-i8  F77=ifort CC=gcc CXX=g++ -- 
prefix=/usr/local/ga-5-0-2-install

Molpro 2010.1 patchlevel 20
sudo ./configure -ifort -i8 -gcc -lapack -blas -nocuda -nohdf5 -mpp - 
mppbase /usr/local/ga-5-0-2 -gforker

Does anybody have an idea what can be the reason? Global Arrays test.x  
test by itself tests OK.

Best wishes
Jacek

__________________________________
Jacek Klos, Research Assistant Professor
Department of Chemistry and Biochemistry
University of Maryland
College Park, MD 20742 USA
tel: 1-301-405-1384
fax: 1-301-314-9121
http://www.researcherid.com/rid/A-6457-2008
___________________________________