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Running latte via lammps with MDCONTROL variables #102

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cnegre opened this issue Feb 4, 2019 · 0 comments
Open

Running latte via lammps with MDCONTROL variables #102

cnegre opened this issue Feb 4, 2019 · 0 comments
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@cnegre
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cnegre commented Feb 4, 2019

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.

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