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!

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}