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
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Tue Dec 18 2018 - 04:30:04 PST