From: snoze pa (snoze.pa_at_gmail.com)
Date: Fri Jan 29 2010 - 09:30:07 CST
Dear NAMD users,
I am trying to change the temperature in steps but something strange
happening as can be seen in following output
The "Setting parameter langevinTemp to 200" and the temp is 15.6240 !
Any idea. I will highly appreciate your help.
WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 115000
WRITING COORDINATES TO DCD FILE AT STEP 115000
WRITING COORDINATES TO RESTART FILE AT STEP 115000
FINISHED WRITING RESTART COORDINATES
WRITING VELOCITIES TO RESTART FILE AT STEP 115000
FINISHED WRITING RESTART VELOCITIES
TCL: Writing to files with basename heat_P.
WRITING EXTENDED SYSTEM TO OUTPUT FILE AT STEP 115000
WRITING COORDINATES TO OUTPUT FILE AT STEP 115000
WRITING VELOCITIES TO OUTPUT FILE AT STEP 115000
TCL: Setting parameter langevinTemp to 200
TCL: Running for 5000 steps
PRESSURE: 115000 -30091 -192.727 -13.3307 -209.937 -29953.4 33.3876
-12.6291 7.78817 -29852.5
GPRESSURE: 115000 -3129.63 -53.486 4.50735 -57.6072 -3156.02 51.9169
12.2991 0.849874 -3025.97
ENERGY: 115000 79.6567 239.8201 419.1070
9.3616 -557285.8838 68203.1426 8.8448
0.0000 3726.6078 -484599.3432 15.6240
-488325.9510 -484589.6426 15.6240 -29965.6279
-3103.8758 1245387.7826 -29965.6279 -3103.8758
Info: Initial time: 4 CPUs 0.25108 s/step 2.90602 days/ns 147.734 MB memory
Info: Initial time: 4 CPUs 0.25109 s/step 2.90613 days/ns 147.731 MB memory
Info: Initial time: 4 CPUs 0.250974 s/step 2.90479 days/ns 147.811 MB memory
Info: Benchmark time: 4 CPUs 0.251096 s/step 2.9062 days/ns 147.812 MB memory
Info: Benchmark time: 4 CPUs 0.251024 s/step 2.90537 days/ns 147.738 MB memory
Info: Benchmark time: 4 CPUs 0.250939 s/step 2.90438 days/ns 147.78 MB memory
Also at 300K
WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 165000
WRITING COORDINATES TO DCD FILE AT STEP 165000
WRITING COORDINATES TO RESTART FILE AT STEP 165000
FINISHED WRITING RESTART COORDINATES
WRITING VELOCITIES TO RESTART FILE AT STEP 165000
FINISHED WRITING RESTART VELOCITIES
TCL: Writing to files with basename heat_P.
WRITING EXTENDED SYSTEM TO OUTPUT FILE AT STEP 165000
WRITING COORDINATES TO OUTPUT FILE AT STEP 165000
WRITING VELOCITIES TO OUTPUT FILE AT STEP 165000
TCL: Setting parameter langevinTemp to 300
TCL: Running for 5000 steps
PRESSURE: 165000 -30080.6 -175.244 -34.9534 -176.999 -29970.7 42.3602
-34.1171 41.3638 -29833.6
GPRESSURE: 165000 -3106.28 -49.7584 10.03 -47.0878 -3154.23 60.7936
-0.837666 62.3958 -3026.63
ENERGY: 165000 85.7171 246.8998 415.4260
9.5578 -557409.3785 68306.4849 8.9140
0.0000 3737.1702 -484599.2086 15.6683
-488336.3788 -484589.4944 15.6683 -29961.6392
-3095.7110 1245387.7826 -29961.6392 -3095.7110
Info: Initial time: 4 CPUs 0.252959 s/step 2.92777 days/ns 147.785 MB memory
Info: Initial time: 4 CPUs 0.253001 s/step 2.92826 days/ns 147.799 MB memory
Info: Initial time: 4 CPUs 0.253004 s/step 2.92829 days/ns 147.836 MB memory
Info: Benchmark time: 4 CPUs 0.252791 s/step 2.92582 days/ns 147.799 MB memory
Info: Benchmark time: 4 CPUs 0.252604 s/step 2.92366 days/ns 147.798 MB memory
Info: Benchmark time: 4 CPUs 0.252828 s/step 2.92625 days/ns 147.837 MB memory
Somehow it is setting the langevinTemp to 300 but the temp remain
15.6683! which I never observed before.
Thank you
S
This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 15:53:43 CST