[AMBER-Developers] Updated mdinfo file.

From: Ross Walker <ross.rosswalker.co.uk>
Date: Sat, 19 Dec 2009 16:43:14 -0800

Hi All,

I have made some updates to the information that is printed to the mdinfo
file to try to make it a little more useful. Sander now prints information
about performance and estimated runtime remaining to the mdinfo file
everytime ntpr is triggered. This should help when running in queues for
example with limited wallclock runtime where one can see very quickly if a
job is expected to finish in time. The output looks as follows:

> cat mdinfo

 NSTEP = 300 TIME(PS) = 510.350 TEMP(K) = 297.90 PRESS =
0.0
 Etot = -57751.9944 EKtot = 13952.0308 EPtot =
-71704.0252
 BOND = 450.7895 ANGLE = 1266.9584 DIHED =
972.3826
 1-4 NB = 542.4150 1-4 EEL = 6650.2876 VDWAALS =
8097.2637
 EELEC = -89684.1221 EHBOND = 0.0000 RESTRAINT =
0.0000
 Ewald error estimate: 0.9893E-04
 
---------------------------------------------------------------------------- 
--
| Current Timing Info
| -------------------
| Total steps :     20000 | Completed :       300 | Remaining :     19700
|
| Average timings for last      50 steps:
|     Elapsed(s) =       2.2 Per Step(ms) =      43.9
|         ns/day =       2.0   seconds/ns =   43881.0
|
| Average timings for all steps:
|     Elapsed(s) =      13.0 Per Step(ms) =      43.4
|         ns/day =       2.0   seconds/ns =   43354.8
|
| Estimated time remaining:      14.2 minutes.
 
----------------------------------------------------------------------------
--
I will update PMEMD to print the same info shortly.
Comments?
All the best
Ross
/\
\/
|\oss Walker
| Assistant Research Professor |
| San Diego Supercomputer Center |
| Tel: +1 858 822 0854 | EMail:- ross.rosswalker.co.uk | 
| http://www.rosswalker.co.uk | http://www.wmd-lab.org/ |
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Received on Sat Dec 19 2009 - 17:00:03 PST
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