Dear Amber developers,
We recently upgraded from Amber14 to Amber18. The compiler, MPI, and MKL
that I used for Amber 18 are all intel 2017.0.5. The sander, sander.MPI,
and serial pmemd are all working properly. However, pmemd.MPI produces
errors. The following output is from a simulation of a 5X5X5nm equilibrated
water box, showing something wrong with EELEC and VIRIAL:
NSTEP = 0 TIME(PS) = 0.000 TEMP(K) = 453.70 PRESS
=********
Etot = ************** EKtot = 11069.3535 EPtot =
**************
BOND = 0.0000 ANGLE = 0.0000 DIHED =
0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS =
5904.4042
EELEC = ************** EHBOND = 0.0000 RESTRAINT =
0.0000
EKCMT = 3683.6877 VIRIAL = ************** VOLUME =
124124.5264
Density =
0.9865
Ewald error estimate: 0.6572E+03
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed May 23 2018 - 15:00:02 PDT
