[AMBER] Too much comparisons failed for test_at_parallel

From: changseo park <parkchainsaw.gmail.com>
Date: Tue, 18 Dec 2018 21:07:28 +0900

Hi, Amber users.

I'm new user of Amber16.

After installation of program with parallel, I checked the program through

make test

with export DO_PARALLEL="mpirun -np 8".

I got lots of file comparison failed.

585 file comparisons passed
329 file comparisons failed
6 tests experienced errors

And the difference is quite big, for example check cytosine.out.dif

86,87c86,87
< NSTEP = 1 TIME(PS) = 5420.002 TEMP(K) = 301.21 PRESS =
  -5.8
< Etot = -608.3990 EKtot = 1063.0604 EPtot =
 -1671.4594

---
>  NSTEP =        1   TIME(PS) =    5420.002  TEMP(K) =   301.03  PRESS =
-961.1
>  Etot   =      1257.0312  EKtot   =      1062.3997  EPtot      =
 194.6315
Through searching archive, I've never seen a lot of comparison errors like
me.
When compiled the program, I got help from the server managers and  used
./configure -mpi -intelmpi -mkl intel
Plz give me some advice for compiling & installation
Thanks in advance
Change Seo, Park
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Received on Tue Dec 18 2018 - 04:30:04 PST