AMBER Archive (2008)

Subject: AMBER: Q: ntc = 3 parallel runnable not compiled in Amber 9?

From: Qicun Shi (qshi01_at_gmail.com)
Date: Wed Jul 30 2008 - 22:51:17 CDT

Dear Dr Case or Other Amber Users:

This is Qicun Shi at University of Notre Dame. I have used Amber 9.0
for sometime and recently I was trying to run with Langevin dynamics,
but my job showed to me the following message,

 NSTEP = 0 TIME(PS) = 0.000 TEMP(K) = 148.61 PRESS =
-5522.2
 Etot = -154846.3195 EKtot = 10723.6486 EPtot =
-165569.9681
 BOND = 0.0000 ANGLE = 542.8270 DIHED =
1269.8744
 1-4 NB = 505.1394 1-4 EEL = -15112.3067 VDWAALS =
27646.0326
 EELEC = -180493.0302 EHBOND = 0.0000 RESTRAINT =
71.4955
 EAMBER (non-restraint) = -165641.4636
 EKCMT = 3145.4111 VIRIAL = 56862.3861 VOLUME =
450529.0504
                                                    Density =
0.8011
 Ewald error estimate: 0.2584E-03
SGFT= 0.0000 TEMPSGI= 1.0000 K
 ------------------------------------------------------------------------------
 NMR restraints: Bond = 71.496 Angle = 0.000 Torsion = 0.000
===============================================================================
this parallel version only works for ntc < 3
       only fast water and bonds with H.

Could you show me if this error is due to parallel compiling or other
reasons? If it is from compiling, how to re-compile the parallel
for ntc =3? I was puzzling that why sander.MPI runs at step 0
while giving energy information. If the error is right, then it should
never run.

Thanks in advance for help.

Qicun

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