Common exclusions = 5
Inserted common exclusion clusters: 5 clusters/particle.
user has asked for nonbonded type = useries
Near terms' acceleration type: symmetric
Approximating far PES with a 9-th order polynomial; maximum relative error: 3.54703e-08
Computing useries box_change coefficients.
Approximating far PES with a 9-th order polynomial; maximum relative error: 3.54703e-08
Virtual terms:
injecting group virtual_out3 with 80 elements
injecting group exclusion with 1324224 elements
Using nonbonded.average_dispersion = 82.3283
Constraint terms:
[FUSED]
Overriding constraint parameters with
force.constraint.maxit=32
force.constraint.tol=1.000000e-08
injecting group constraint_hoh with 86320 elements
injecting group constraint_ah1 with 3598 elements
injecting group constraint_ah2 with 15573 elements
injecting group constraint_ah3 with 2772 elements
Note, GPU Graphs will not be used as they are not supported with the global force plugin
GPU Graph is irrevocably disabled.
Using a separate reference temperature for the piston: 300.000000 K
Title: Desmond MD simulation
Starting chemical time (ps): 0.000
opened output file: /home/wth/scratch/wth/desmond_md_job_kt28_5/desmond_md_job_kt28_5.ene
::::::::::::::::::::::::::::: started :::::::::::::::::::::::::::::
CUDA graphs disabled for this simulation
writing checkpoint at 0.000000 to 'desmond_md_job_kt28_5.cpt'
Chemical time: 0.0000 ps, Step: 0
RECORD EXCEPTION in: dessert_wth-4080s.297657
::: DESSERT (short form) :::
Exception: Desmond::Failure
Context:
NAN encountered in piston. @src/integrator/piston.cxx:27 in void {anonymous}::assert_not_nan(T) [with T = double]
Calling user-specified exit_callback() from desres::dessert::terminate_with_output
--------------------------------------------------------------------------
MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD
with errorcode 1.
NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.
--------------------------------------------------------------------------
Wed, 09 Apr 2025 20:36:18 Child returned 1
[running at reduced cpu priority]
