AMBER Archive (2006)

Subject: AMBER: amber compilation on Red Hat 8 with MPICH

From: kawamura_hiro_at_riken.jp
Date: Wed May 17 2006 - 00:38:35 CDT

Dear Users,

I compiled AMBER on Red Hat 8 with Intel Conpiler 8.1 and MPICH-1.2.7p1.
When I tested after compilation, following error happen.

$ setenv DO_PARALLEL "mpirun -np 4"
$ make test.sander
==============================================================
cd pheTI; ./Run.0; ./Run.1; ./Run.p0; ./Run.p1
diffing out.0.save with out.0
PASSED
==============================================================
diffing out.1.save with out.1
PASSED
==============================================================
diffing out.p0.save with out.p0
PASSED
==============================================================
diffing out.p1.save with out.p1
possible FAILURE: check out.p1.dif
==============================================================

$ cat pheTI/out.p1.dif
190c190
< Ewald error estimate: 0.5094E-16 

---
>  Ewald error estimate:   0.0000

It didn't happen at DO_PARALLEL="mpirun -np 1".
How I resolve this problem?

Sincerely
H.Kawamura,

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