Hello,
1. I modified A9 tutorial, and made GPU-TI test simulation.
There are three steps (min -> heat -> ti) with pmemd.cuda.
2. There is no error message in heat.out and min.out. And There are output
files from heat and min steps,
- heat.en / heat.info / heat.nc / heat.out / heat.rst7
- min.en / min.info / min.out / min.rst7
I attached 0.0.zip file for output files.
3. This is the File Assignments in ti001.out,
File Assignments:
| MDIN: ti.in
| MDOUT: ti001.out
| INPCRD: heat.rst7
| PARM: ti.parm7
| RESTRT: ti001.rst7
| REFC: refc
| MDVEL: mdvel
| MDEN: ti001.en
| MDCRD: ti001.nc
| MDINFO: ti001.info
| MDFRC: mdfrc
4. I got the following error in ti001.out,
ERROR: NaN(s) found in input coordinates.
This likely means that something went wrong in the previous
simulation.
I think heat.rst7 must have had NaN(s) input coordinates.
Looking forward to your feedback, thank you!
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
- application/x-zip-compressed attachment: 0.0.zip
Received on Wed Oct 02 2019 - 17:30:02 PDT
