From 11a72ccd950ba3e03dc60715185e51e1046e40cb Mon Sep 17 00:00:00 2001 From: "Kurt A. O'Hearn" <ohearnku@msu.edu> Date: Thu, 9 Jun 2016 11:23:08 -0400 Subject: [PATCH] Update .gitignore. --- .gitignore | 2 ++ puremd_rc_1003/PG-PuReMD/src/.gitignore | 1 + puremd_rc_1003/PuReMD-GPU/src/.gitignore | 1 + puremd_rc_1003/PuReMD/src/.gitignore | 1 + puremd_rc_1003/environ/parallel_control | 4 ++-- puremd_rc_1003/sPuReMD/src/.gitignore | 1 + 6 files changed, 8 insertions(+), 2 deletions(-) create mode 100644 puremd_rc_1003/PG-PuReMD/src/.gitignore create mode 100644 puremd_rc_1003/PuReMD-GPU/src/.gitignore create mode 100644 puremd_rc_1003/PuReMD/src/.gitignore create mode 100644 puremd_rc_1003/sPuReMD/src/.gitignore diff --git a/.gitignore b/.gitignore index 7ba099c7..f5834bd7 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 00000000..592fe660 --- /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 00000000..de9f888c --- /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 00000000..6331f666 --- /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 57e9fab3..79186617 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 00000000..d47a7ab9 --- /dev/null +++ b/puremd_rc_1003/sPuReMD/src/.gitignore @@ -0,0 +1 @@ +spuremd -- GitLab