Hello Developers,
I am running an H-REMD simulation using pmemd.cuda.MPI from the Amber22
package. The simulation is running, but the output files are being
generated only up to this point given below:
| Conditional Compilation Defines Used:
| MPI
| PUBFFT
| BINTRAJ
| CUDA
| EMIL
| Largest sphere to fit in unit cell has radius = 28.791
| New format PARM file being parsed.
| Version = 1.000 Date = 01/01/25 Time = 11:36:55
| Force field information read from topology file:
| CHARMM 31 *>>>>>>>>CHARMM22 All-Hydrogen Topology File for
Proteins <<
|
|CHARMM: CHARMM force field in use.
| Note: 1-4 EEL scale factors are being read from the topology file.
| Note: 1-4 VDW scale factors are being read from the topology file.
| Duplicated 0 dihedrals
| Duplicated 0 dihedrals
--------------------------------------------------------------------------------
1. RESOURCE USE:
--------------------------------------------------------------------------------
After that, the mdout, mdcrd, and log files remain empty.
I use the command:
-O -rem 3 -remlog amd.log -i amd.mdin.001 -o amd.mdout.001 -c
equil-npt.rst -r amd.rst.001 -x amd.mdcrd.001 -inf amd.mdinfo.001 -p
protein.prmtop
I have included the following in my input file:
&cntrl
....
ntpr=5000,
ntwx=5000,
ntwr=5000,
......
/
Please suggest to me how to fix this.
Thanks & Regards
Munazzah Ansari
PhD student
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed Jan 08 2025 - 00:00:02 PST
