From: Akshata Rudrapatna (akshata.rudrapatna_at_gmail.com)
Date: Sat Feb 07 2015 - 15:06:33 CST
Hello NAMD Community,
I posted earlier about not being able to run the example simulation given
in the NAMD tutorial on the website. I was able to get the simulation
started and running, but it runs approximately one minute before
terminating.
The last message in the log is as follows:
REINITIALIZING VELOCITIES AT STEP 100 TO 310 KELVIN.
TCL: Running for 100 steps
PRESSURE: 100 -1.#IND -1.#IND -1.#IND -1.#IND -1.#IND -1.#IND -1.#IND
-1.#IND -1.#IND
GPRESSURE: 100 -1.#IND -1.#IND -1.#IND -1.#IND -1.#IND -1.#IND -1.#IND
-1.#IND -1.#IND
ENERGY: 100 91.8776 243.3225 250.4144 8.5143
-14084.3172 1235.7567 0.0000 0.0000
-1.#IND -1.#IND -1.#IND -12254.4316 -1.#IND
-1.#IND -1.#IND -1.#IND 86856.0000
-1.#IND -1.#IND
I have tried changing the timestep and the pairlistdist values in the file,
as well as the length of time the simulation runs for.
Does anyone have any suggestions or tips as to how to resolve this problem?
I appreciate your time and consideration.
Thanks,
Akshata Rudrapatna
This archive was generated by hypermail 2.1.6 : Tue Dec 27 2016 - 23:20:53 CST