AMBER Archive (2008)

Subject: AMBER: AMBER-8 parallel installation - test run failure

From: brmeher_at_iitg.ernet.in
Date: Thu Jan 03 2008 - 04:10:58 CST

Dear AMBER Masterminds,
I am installing the parallel version of AMBER-8 on Dual-Core AMD Opteron(tm) Processor 8218 with RHEL 4 as the OS with PGI Compilers.

While installing for parallel run the compilations are successful ,but for testing of sander,it is giving segmentation fault and/or program error.

These are the commands I gave and the outputs are given below.
-----------------------------------------------------------
$./configure -mpich -opteron pgf90
$make parallel     (no error)
$cd $AMBERHOME/test
$ make test.sander
 
cd dmp; ./Run.dmp
This test not set up for parallel
 cannot run in parallel with #residues < #pes
cd adenine; ./Run.adenine
This test not set up for parallel
 cannot run in parallel with #residues < #pes
==============================================================
cd cytosine; ./Run.cytosine
/usr/bin/mpich-1.2.7/bin/mpirun.ch_shmem: line 91: 27950 Segmentation fault      /home/tools/amber8/test/cytosine/../../exe/sander "-O" "-i" "in.md" "-c" "crd.md.23" "-o" "cytosine.out"
  ./Run.cytosine:  Program error
make: *** [test.sander.no_lmod] Error 1
-------------------------------------------

Can anyone please suggest the possible solutions for the error I am facing.

regards
B R Meher


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