Hi!

I am running a coarse grained simulation with charge regulation to study the charge distribution in a fiber.

The system is a coarse grained model with implicit solvent. I fixed the fiber in the box by remove all forces in the fiber central beads. I first run a EM and it quickly converges in ~100 steps and starts a production run.

The simulation looks really good in the beginning and total energy is dropping. However the simulation fails after many steps (sometimes ~200000 steps). The log looks like below. Attached are the data file and input script.

Could you please give some suggestions?

Thank you very much!

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Setting up Verlet run ...

Unit style : real

Current step : 2

Time step : 0.01

Per MPI rank memory allocation (min/avg/max) = 10.66 | 11.55 | 12.03 Mbytes

Step PotEng c_dtemp f_chareg[1] f_chareg[2] f_chareg[3] f_chareg[4] f_chareg[5] f_chareg[6] f_chareg[7] f_chareg[8]

2 68872.647 293.06586 0 0 0 12550 0 250 12300 0

10000 62797.495 293.44539 5000 1578 502 12048 0 250 12600 802

20000 57031.928 292.22144 10000 3041 1027 11523 0 250 12903 1630

30000 51542.693 294.01894 15000 4489 1512 11038 0 250 13229 2441

40000 47247.732 293.81966 20000 5962 1885 10665 0 250 13676 3261

50000 44356.271 290.54056 25000 7418 2141 10409 0 250 14194 4035

ERROR on proc 23: Out of range atoms - cannot compute PPPM (src/KSPACE/pppm.cpp:1887)

Last command: run ${tRun}

ERROR on proc 35: Out of range atoms - cannot compute PPPM (src/KSPACE/pppm.cpp:1887)

Last command: run ${tRun}

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