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Commit 11a72ccd authored by Kurt A. O'Hearn's avatar Kurt A. O'Hearn
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Update .gitignore.

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......@@ -29,6 +29,7 @@
.~lock.*
# Autotools
aclocal.m4
autom4te.cache
.deps
stamp-h1
......@@ -37,6 +38,7 @@ config.guess
config.status
config.sub
configure
libtool
Makefile
Makefile.in
......
pg-puremd
puremd-gpu
puremd
simulation_name water.6.112 ! output files will carry this name + their specific ext.
ensemble_type 1 ! 0: NVE 1: Berendsen NVT 2: Nose-Hoover NVT(under testing) 3: semi-isotropic NPT 4: isotropic NPT 5: anisotropic NPT (under development)
nsteps 10 ! number of simulation steps
dt 0.25 ! time step in fs
nsteps 100 ! number of simulation steps
dt 0.10 ! time step in fs
proc_by_dim 1 1 2 ! distribution of processors by dimensions
geo_format 1 ! 0: custom 1: pdb (only if natoms < 100000) 2: ASCII restart 3: binary restart
......
spuremd
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