I haven't been able to get the wallclock times to report correctly on
various Linux versions of sander. The most recent binary I've been using
was compiled with g77 (ver. 2.96 from a default RH 7.1 install) and mpipro.
The end of my output files always report zeros for the wallclock timings:
| Routine Sec %
| ----------------------------
| Nonbond 1445.29 94.57
| Bond 0.20 0.01
| Angle 2.33 0.15
| Dihedral 7.84 0.51
| Shake 13.84 0.91
| GBrad 0.00 0.00
| Force 0.00 0.00
| GBraddist 0.00 0.00
| F,Xdist 18.65 1.22
| Other 25.96 1.70
| ----------------------------
| Total 1528.35 0.42 Hours
| Nonsetup 1520.17 99.46%
| Highest rstack allocated: 1180103
| MAX_RSTACK = 1600000
| Highest istack allocated: 16985
| MAX_ISTACK = 100000
| Setup wallclock 0 seconds
| Nonsetup wallclock 0 seconds
Any idea on how to fix it?
--
Jarrod A. Smith
Research Asst. Professor, Biochemistry
Asst. Director, Center for Structural Biology
Computation and Molecular Graphics
Vanderbilt University
jsmith_at_structbio.vanderbilt.edu
Received on Tue May 01 2001 - 12:48:36 PDT
