[gmx-users] Force (%)" value in md.log file

[Pragati Sharma]

Hello all,

I am simulating a polymer system (30000 atoms, 2fs time step, PME) on a
workstation with CPU: 2X6 cores (24 logical) and 2 2080 RTX GPUs.

I am running the 2 separate simulations using 10 threads and 1 GPU each
using command:

*gmx_tmpi mdrun -v -deffnm md2 -nb gpu -gpu_id 1 -nt 10*

I found that the force values (%) are very high in md.log file. *Is this
unusual ? If yes, how to decrease this value?*

*Excerpts from md.log file*

"On 1 MPI rank, each using 10 OpenMP threads

 Computing:          Num      Num         Call      Wall time
Giga-Cycles
                          Ranks    Threads     Count      (s)
total sum    %
-----------------------------------------------------------------------------
 Neighbor search             1   10       1001       4.724
160.233              3.4
 Launch GPU ops.           1   10     200002      10.971        372.134
               7.9
* Force                            1   10     100001      80.756
2739.287              57.9*
 Wait PME GPU gather    1   10     100001       0.472         16.007
           0.3
 Reduce GPU PME F       1   10     100001       2.185         74.127
           1.6
 Wait GPU NB local         1   10     100001       0.591          20.042
               0.4
 NB X/F buffer ops.          1   10     199001      12.043          408.514
              8.6
 Write traj.                       1   10         11          0.337
  11.429                 0.2
 Update                           1   10     100001       4.054
137.520                2.9
 Constraints                     1   10     100003      19.981
677.776                14.3
 Rest                                                            3.326
       112.803                  2.4
-----------------------------------------------------------------------------
 Total                                        139.440       4729.873
100.0 "

I am comparing with a published benchmark having values for "*Force=
14.9%".*