[-O]verwriting output File Assignments: | MDIN: pvcl20_heat.in | MDOUT: pvcl20_heat.out |INPCRD: pvcl20_min.rst | PARM: pvcl20.prmtop |RESTRT: pvcl20_heat.rst | REFC: pvcl20_min.rst | MDVEL: mdvel | MDFRC: mdfrc | MDEN: mden | MDCRD: heat.netcdf |MDINFO: mdinfo | MTMD: mtmd |INPDIP: inpdip |RSTDIP: rstdip |INPTRA: inptraj Here is the input file: Heat &cntrl imin=0, ntx=1, irest=0, nstlim=100000, dt=0.002, ntf=2, ntc=2, tempi=0.0, temp0=300.0, ntpr=500, ntwx=10000, cut=999.0, ntb=0, ntp=0, ntt=3, gamma_ln=2.0, ig=-1, ioutfm=1, ntwv=-1 / -------------------------------------------------------------------------------- 1. RESOURCE USE: -------------------------------------------------------------------------------- | Flags: | NONPERIODIC ntb=0 and igb=0: Setting up nonperiodic simulation |Largest sphere to fit in unit cell has radius = NaN ASSERTion ' n > 0 ' failed in ew_setup.F90 at line 306.