跪求各位大佬帮助啊，Desomond跑动力学的Stage 5一跑就报错咋解决啊？

Wth991004

如题

小弟用的薛定谔的2025-1跑的膜蛋白，看了一眼网上的资料应该是在膜蛋白relax这一段出了问题（而且实测把膜去了就不报错了。。。），stage 5的mpj文件也不知道该咋改，按照A membrane relaxation fails with Schrödinger release 2019-2. How can I address this? 上面说的[size=1em]anneal.interval = 0.09这条应该是已经被自己加进去那个relax protocol里面了，输出文件可以看得到。

所以实在没办法不知道咋搞了。。只想速度把交差不想用Gromacs重跑了

以下是跑stage 5的报错：

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]