Errors when using the following latte.in file:
MDCONTROL{
MAXITER= -1
UDNEIGH= 25
DT= 0.25
TEMPERATURE= 300.00 RNDIST= GAUSSIAN SEEDINIT= UNIFORM
DUMPFREQ= 100000
RSFREQ= 100000
WRTFREQ= 100000
TOINITTEMP5= 1
THERMPER= 500
THERMRUN= 50000
NVTON= 0 NPTON= 0 AVEPER= 1000 FRICTION= 1000.0 SEED= 54
PTARGET= 0.0 NPTTYPE= ISO
SHOCKON= 0
SHOCKSTART= 100000
SHOCKDIR= 1
UPARTICLE= 500.0 USHOCK= -4590.0 C0= 1300.0
MDADAPT= 0
GETHUG= 0 E0= -795.725 V0= 896.984864 P0= 0.083149
}
instead of
MDCONTROL{
MAXITER= -1
}
This is an incompatibility between having the keywords for MD for the standalone latte code vs having an input to run latte via lammps.
Errors when using the following latte.in file:
MDCONTROL{
MAXITER= -1
UDNEIGH= 25
DT= 0.25
TEMPERATURE= 300.00 RNDIST= GAUSSIAN SEEDINIT= UNIFORM
DUMPFREQ= 100000
RSFREQ= 100000
WRTFREQ= 100000
TOINITTEMP5= 1
THERMPER= 500
THERMRUN= 50000
NVTON= 0 NPTON= 0 AVEPER= 1000 FRICTION= 1000.0 SEED= 54
PTARGET= 0.0 NPTTYPE= ISO
SHOCKON= 0
SHOCKSTART= 100000
SHOCKDIR= 1
UPARTICLE= 500.0 USHOCK= -4590.0 C0= 1300.0
MDADAPT= 0
GETHUG= 0 E0= -795.725 V0= 896.984864 P0= 0.083149
}
instead of
MDCONTROL{
MAXITER= -1
}
This is an incompatibility between having the keywords for MD for the standalone latte code vs having an input to run latte via lammps.