diff --git a/.gitignore b/.gitignore index 7ba099c740265f2e7020ab6776d7948211f64a99..f5834bd729d96cca37aab626a938fd9a9bd128a8 100644 --- a/.gitignore +++ b/.gitignore @@ -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 diff --git a/puremd_rc_1003/PG-PuReMD/src/.gitignore b/puremd_rc_1003/PG-PuReMD/src/.gitignore new file mode 100644 index 0000000000000000000000000000000000000000..592fe6602ff1ba6214746cf3b5473fa16eeda75e --- /dev/null +++ b/puremd_rc_1003/PG-PuReMD/src/.gitignore @@ -0,0 +1 @@ +pg-puremd diff --git a/puremd_rc_1003/PuReMD-GPU/src/.gitignore b/puremd_rc_1003/PuReMD-GPU/src/.gitignore new file mode 100644 index 0000000000000000000000000000000000000000..de9f888cb11c97e4272ba22ecff75abffecb5404 --- /dev/null +++ b/puremd_rc_1003/PuReMD-GPU/src/.gitignore @@ -0,0 +1 @@ +puremd-gpu diff --git a/puremd_rc_1003/PuReMD/src/.gitignore b/puremd_rc_1003/PuReMD/src/.gitignore new file mode 100644 index 0000000000000000000000000000000000000000..6331f666f79fb6a51ea03d210e966b31af215a78 --- /dev/null +++ b/puremd_rc_1003/PuReMD/src/.gitignore @@ -0,0 +1 @@ +puremd diff --git a/puremd_rc_1003/environ/parallel_control b/puremd_rc_1003/environ/parallel_control index 57e9fab3c8cfa9a8879a4e5d8971b6e55e929a15..7918661761ad18b812a740498beaf3bbfcaf81a2 100644 --- a/puremd_rc_1003/environ/parallel_control +++ b/puremd_rc_1003/environ/parallel_control @@ -1,7 +1,7 @@ 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 diff --git a/puremd_rc_1003/sPuReMD/src/.gitignore b/puremd_rc_1003/sPuReMD/src/.gitignore new file mode 100644 index 0000000000000000000000000000000000000000..d47a7ab9231081b36aa8f2290d1173361c1c334f --- /dev/null +++ b/puremd_rc_1003/sPuReMD/src/.gitignore @@ -0,0 +1 @@ +spuremd