From 281122924d2b98eae186dec8f22cdce97fba3175 Mon Sep 17 00:00:00 2001 From: "Kim F. Wong" Date: Fri, 4 Sep 2020 14:14:55 -0400 Subject: [PATCH 1/2] Add MPI work manager example based on the basic_nacl_amber example. --- basic_nacl_amber_MPI-WM/1.clean.sh | 5 + basic_nacl_amber_MPI-WM/README.md | 15 + basic_nacl_amber_MPI-WM/bstates/bstate.rst | Bin 0 -> 193440 bytes basic_nacl_amber_MPI-WM/bstates/bstates.txt | 1 + basic_nacl_amber_MPI-WM/bstates/cpptraj.log | 8 + basic_nacl_amber_MPI-WM/bstates/dist.out | 2 + basic_nacl_amber_MPI-WM/common_files/md.in | 22 + .../common_files/nacl.parm7 | 8011 +++++++++++++++++ basic_nacl_amber_MPI-WM/env.sh | 18 + basic_nacl_amber_MPI-WM/init.sh | 19 + basic_nacl_amber_MPI-WM/run.sh | 28 + basic_nacl_amber_MPI-WM/tstate.file | 1 + basic_nacl_amber_MPI-WM/west.cfg | 91 + .../westpa_scripts/cat_trajectory.py | 20 + .../westpa_scripts/gen_istate.sh | 12 + .../westpa_scripts/get_pcoord.sh | 25 + .../westpa_scripts/node.sh | 9 + .../westpa_scripts/post_iter.sh | 12 + .../westpa_scripts/runseg.sh | 50 + .../westpa_scripts/tar_segs.sh | 16 + 20 files changed, 8365 insertions(+) create mode 100755 basic_nacl_amber_MPI-WM/1.clean.sh create mode 100644 basic_nacl_amber_MPI-WM/README.md create mode 100644 basic_nacl_amber_MPI-WM/bstates/bstate.rst create mode 100644 basic_nacl_amber_MPI-WM/bstates/bstates.txt create mode 100644 basic_nacl_amber_MPI-WM/bstates/cpptraj.log create mode 100644 basic_nacl_amber_MPI-WM/bstates/dist.out create mode 100644 basic_nacl_amber_MPI-WM/common_files/md.in create mode 100644 basic_nacl_amber_MPI-WM/common_files/nacl.parm7 create mode 100755 basic_nacl_amber_MPI-WM/env.sh create mode 100755 basic_nacl_amber_MPI-WM/init.sh create mode 100755 basic_nacl_amber_MPI-WM/run.sh create mode 100644 basic_nacl_amber_MPI-WM/tstate.file create mode 100644 basic_nacl_amber_MPI-WM/west.cfg create mode 100755 basic_nacl_amber_MPI-WM/westpa_scripts/cat_trajectory.py create mode 100755 basic_nacl_amber_MPI-WM/westpa_scripts/gen_istate.sh create mode 100755 basic_nacl_amber_MPI-WM/westpa_scripts/get_pcoord.sh create mode 100755 basic_nacl_amber_MPI-WM/westpa_scripts/node.sh create mode 100755 basic_nacl_amber_MPI-WM/westpa_scripts/post_iter.sh create mode 100755 basic_nacl_amber_MPI-WM/westpa_scripts/runseg.sh create mode 100755 basic_nacl_amber_MPI-WM/westpa_scripts/tar_segs.sh diff --git a/basic_nacl_amber_MPI-WM/1.clean.sh b/basic_nacl_amber_MPI-WM/1.clean.sh new file mode 100755 index 0000000..0111a32 --- /dev/null +++ b/basic_nacl_amber_MPI-WM/1.clean.sh @@ -0,0 +1,5 @@ +#!/bin/bash + +rm *log *out *.h5 + +rm -rf seg_logs/ traj_segs/ istates/ diff --git a/basic_nacl_amber_MPI-WM/README.md b/basic_nacl_amber_MPI-WM/README.md new file mode 100644 index 0000000..b196000 --- /dev/null +++ b/basic_nacl_amber_MPI-WM/README.md @@ -0,0 +1,15 @@ +# Basic WESTPA tutorial: Na+ Cl- association +This turorial is meant to introduce new users to the WESTPA software for running Weighted Ensemble (WE) simulations. + +## Tutorial files + +All files necessary for completing the tutorial can be found in this directory. + +## Full tutorial + +Find the full tutorial in the LiveComs journal article on best practices for Weighted Ensemble simulations. (Link to be added) + +## Authors + +* **Anthony Bogetti** - *Primary work* - [atbogetti](https://github.com/atbogetti) +* **Alex DeGrave** - *Preliminary work* - [ajd98](https://github.com/ajd98) diff --git a/basic_nacl_amber_MPI-WM/bstates/bstate.rst b/basic_nacl_amber_MPI-WM/bstates/bstate.rst new file mode 100644 index 0000000000000000000000000000000000000000..36831be7af679845f5e93191b640c627fa34ad7e GIT binary patch literal 193440 zcma&N3piBo*Ec@S=kqw9#>`-xXDI17D-lIGR!B|}a!5#&%Bd)dq*5u8BnhFSWL704 zm87DON+k&)Ip)9nexKj}dEV!`-s^hzb?w=+?|tw4wAa1vwLYJ9ud-OpP5So`CN6x$ zDG(9n9U15y{5O?{IC;GzcZ85g62-)S(XD>L!Jhw};qP<4U~eD4e{%o({=a#=L;ZIJ zdx!s58KT6M|8L&Nz{p@f;tz5Btyk37Z=3h7;7HFClBAs zb>^0ifA5I4g@y0%5BDaT^Y8n7VIh7YzJKpXB=P@xw$U#<;=f-1rw(40sUeeiF0yJz zXp~>*-=ZV_=KrVuf68{WbaGzl=uD(Z{db=KSB@Ui2;^%*k_22jZ=kd3Fy#FTf zL=#t$tvhyv`v!)3NBaH$?f=g^|F`-DiO&!b8UFYC5#!Ibd*r{$izTkYQGUTYwgyH9 z{#)EXef*#0{jL9h_ebVGK*Loxy^fP-*2~-+kvEb0-r2w@m%#`Cs|_&+#`+@}C>-F)!l!?>oVMq5hEp 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b/basic_nacl_amber_MPI-WM/bstates/bstates.txt @@ -0,0 +1 @@ +0 1 bstate.rst diff --git a/basic_nacl_amber_MPI-WM/bstates/cpptraj.log b/basic_nacl_amber_MPI-WM/bstates/cpptraj.log new file mode 100644 index 0000000..bb09160 --- /dev/null +++ b/basic_nacl_amber_MPI-WM/bstates/cpptraj.log @@ -0,0 +1,8 @@ +# 08/15/19 11:52:14 +# -p ../common_files/nacl.parm7 +# Loaded topologies: +# ../common_files/nacl.parm7 +trajin bstate.rst +distance :1 :2 out dist.out +go +quit diff --git a/basic_nacl_amber_MPI-WM/bstates/dist.out b/basic_nacl_amber_MPI-WM/bstates/dist.out new file mode 100644 index 0000000..9065e32 --- /dev/null +++ b/basic_nacl_amber_MPI-WM/bstates/dist.out @@ -0,0 +1,2 @@ +#Frame Dis_00001 + 1 11.2225 diff --git a/basic_nacl_amber_MPI-WM/common_files/md.in b/basic_nacl_amber_MPI-WM/common_files/md.in new file mode 100644 index 0000000..2889d30 --- /dev/null +++ b/basic_nacl_amber_MPI-WM/common_files/md.in @@ -0,0 +1,22 @@ +5 ps unrestrained NVT production using Langevin thermostat +&cntrl + ntx = 5, + irest = 1, + ig = RAND, + dt = 0.002, + nstlim = 1000, + nscm = 500, + gamma_ln = 1.0, + ntf = 2, + ntc = 2, + ntb = 1, + ntt = 3, + temp0 = 300.0, + cut = 10.0, + ntpr = 5, + ntxo = 2, + ntwr = 2500, + ioutfm = 1, + ntwx = 20, + iwrap = 0, +&end diff --git a/basic_nacl_amber_MPI-WM/common_files/nacl.parm7 b/basic_nacl_amber_MPI-WM/common_files/nacl.parm7 new file mode 100644 index 0000000..b5779c8 --- /dev/null +++ b/basic_nacl_amber_MPI-WM/common_files/nacl.parm7 @@ -0,0 +1,8011 @@ +%VERSION VERSION_STAMP = V0001.000 DATE = 05/29/19 09:57:43 +%FLAG TITLE +%FORMAT(20a4) +default_name +%FLAG POINTERS +%FORMAT(10I8) + 4010 4 4008 0 0 0 0 0 0 0 + 5346 1338 0 0 0 2 0 0 4 0 + 0 0 0 0 0 0 0 2 3 0 + 0 +%FLAG ATOM_NAME +%FORMAT(20a4) +Na+ Cl- O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 +O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 +H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O +H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 +O H1 H2 O H1 H2 O H1 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3853 3854 3854 0 3856 3857 + 3857 0 3859 3860 3860 0 3862 3863 3863 0 + 3865 3866 3866 0 3868 3869 3869 0 3871 3872 + 3872 0 3874 3875 3875 0 3877 3878 3878 0 + 3880 3881 3881 0 3883 3884 3884 0 3886 3887 + 3887 0 3889 3890 3890 0 3892 3893 3893 0 + 3895 3896 3896 0 3898 3899 3899 0 3901 3902 + 3902 0 3904 3905 3905 0 3907 3908 3908 0 + 3910 3911 3911 0 3913 3914 3914 0 3916 3917 + 3917 0 3919 3920 3920 0 3922 3923 3923 0 + 3925 3926 3926 0 3928 3929 3929 0 3931 3932 + 3932 0 3934 3935 3935 0 3937 3938 3938 0 + 3940 3941 3941 0 3943 3944 3944 0 3946 3947 + 3947 0 3949 3950 3950 0 3952 3953 3953 0 + 3955 3956 3956 0 3958 3959 3959 0 3961 3962 + 3962 0 3964 3965 3965 0 3967 3968 3968 0 + 3970 3971 3971 0 3973 3974 3974 0 3976 3977 + 3977 0 3979 3980 3980 0 3982 3983 3983 0 + 3985 3986 3986 0 3988 3989 3989 0 3991 3992 + 3992 0 3994 3995 3995 0 3997 3998 3998 0 + 4000 4001 4001 0 4003 4004 4004 0 4006 4007 + 4007 0 4009 4010 4010 0 +%FLAG HBOND_ACOEF +%FORMAT(5E16.8) + +%FLAG HBOND_BCOEF +%FORMAT(5E16.8) + +%FLAG HBCUT +%FORMAT(5E16.8) + +%FLAG AMBER_ATOM_TYPE +%FORMAT(20a4) +Na+ Cl- OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW +%FLAG TREE_CHAIN_CLASSIFICATION +%FORMAT(20a4) +M M BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 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a/basic_nacl_amber_MPI-WM/env.sh b/basic_nacl_amber_MPI-WM/env.sh new file mode 100755 index 0000000..a8261ab --- /dev/null +++ b/basic_nacl_amber_MPI-WM/env.sh @@ -0,0 +1,18 @@ +#!/bin/bash + +# Set up environment for dynamics +module purge +module load gcc/8.2.0 +module load openmpi/4.0.3 +module load amber/18_AMD_gcc-8.2.0 + +source $AMBERHOME/amber.sh + +# Set WESTPA-related variables +export WEST_SIM_ROOT="$PWD" +export SIM_NAME=$(basename $WEST_SIM_ROOT) + +# Set runtime commands +export PMEMD=$(which pmemd) +export CPPTRAJ=$(which cpptraj) + diff --git a/basic_nacl_amber_MPI-WM/init.sh b/basic_nacl_amber_MPI-WM/init.sh new file mode 100755 index 0000000..e90c278 --- /dev/null +++ b/basic_nacl_amber_MPI-WM/init.sh @@ -0,0 +1,19 @@ +#!/bin/bash + +# Set up simulation environment +source env.sh + +# Clean up from previous/ failed runs +rm -rf traj_segs seg_logs istates west.h5 +mkdir seg_logs traj_segs istates + +# Set pointer to bstate and tstate +BSTATE_ARGS="--bstate-file $WEST_SIM_ROOT/bstates/bstates.txt" +TSTATE_ARGS="--tstate-file $WEST_SIM_ROOT/tstate.file" + +# Run w_init +w_init \ + $BSTATE_ARGS \ + $TSTATE_ARGS \ + --segs-per-state 1 \ + --work-manager=threads "$@" diff --git a/basic_nacl_amber_MPI-WM/run.sh b/basic_nacl_amber_MPI-WM/run.sh new file mode 100755 index 0000000..b07ac8c --- /dev/null +++ b/basic_nacl_amber_MPI-WM/run.sh @@ -0,0 +1,28 @@ +#!/bin/bash +#SBATCH --job-name=nacl +#SBATCH --output=slurm.out +#SBATCH --nodes=8 +#SBATCH --ntasks-per-node=28 +#SBATCH --cluster=mpi +#SBATCH --partition=opa +#SBATCH --time=12:00:00 + +# Make sure environment is set +source env.sh + +export OMPI_MCA_pml=ob1 +export OMPI_MCA_btl="self,tcp" +export OMPI_MCA_opal_warn_on_missing_libcuda=0 + +which mpirun +echo $SLURM_NTASKS +echo $WEST_ROOT +echo $WEST_PYTHON +echo $WEST_BIN + +# Clean up +rm -f west.log + +# Run w_run +mpirun -n $SLURM_NTASKS \ + w_run --work-manager mpi "$@" &> west.log diff --git a/basic_nacl_amber_MPI-WM/tstate.file b/basic_nacl_amber_MPI-WM/tstate.file new file mode 100644 index 0000000..3dd94d5 --- /dev/null +++ b/basic_nacl_amber_MPI-WM/tstate.file @@ -0,0 +1 @@ +bound 2.6 diff --git a/basic_nacl_amber_MPI-WM/west.cfg b/basic_nacl_amber_MPI-WM/west.cfg new file mode 100644 index 0000000..39a5807 --- /dev/null +++ b/basic_nacl_amber_MPI-WM/west.cfg @@ -0,0 +1,91 @@ +# The master WEST configuration file for a simulation. +# vi: set filetype=yaml : +--- +west: + system: + driver: westpa.core.systems.WESTSystem + system_options: + # Dimensionality of your progress coordinate + pcoord_ndim: 1 + # Number of data points per iteration + pcoord_len: 51 + # Data type for your progress coordinate + pcoord_dtype: !!python/name:numpy.float32 + bins: + type: RectilinearBinMapper + # The edges of the bins + boundaries: + - [ 0.00, 2.60, 2.80, 3.00, 3.20, 3.40, 3.60, 3.80, + 4.00, 4.50, 5.00, 5.50, 6.00, 7.00, 8.0, 9.0, 10.0, + 11.0, 12.0, 13.0, 14.0, 15.0, 'inf'] + # Number walkers per bin + bin_target_counts: 5 + propagation: + max_total_iterations: 100 + max_run_wallclock: 72:00:00 + propagator: executable + gen_istates: false + data: + west_data_file: west.h5 + datasets: + - name: pcoord + scaleoffset: 4 + - name: coord + dtype: float32 + scaleoffset: 3 + data_refs: + segment: $WEST_SIM_ROOT/traj_segs/{segment.n_iter:06d}/{segment.seg_id:06d} + basis_state: $WEST_SIM_ROOT/bstates/{basis_state.auxref} + initial_state: $WEST_SIM_ROOT/istates/{initial_state.iter_created}/{initial_state.state_id}.rst + plugins: + executable: + environ: + PROPAGATION_DEBUG: 1 + datasets: + - name: coord + enabled: false + propagator: + executable: $WEST_SIM_ROOT/westpa_scripts/runseg.sh + stdout: $WEST_SIM_ROOT/seg_logs/{segment.n_iter:06d}-{segment.seg_id:06d}.log + stderr: stdout + stdin: null + cwd: null + environ: + SEG_DEBUG: 1 + get_pcoord: + executable: $WEST_SIM_ROOT/westpa_scripts/get_pcoord.sh + stdout: /dev/null + stderr: stdout + gen_istate: + executable: $WEST_SIM_ROOT/westpa_scripts/gen_istate.sh + stdout: /dev/null + stderr: stdout + post_iteration: + enabled: true + executable: $WEST_SIM_ROOT/westpa_scripts/post_iter.sh + stderr: stdout + pre_iteration: + enabled: false + executable: $WEST_SIM_ROOT/westpa_scripts/pre_iter.sh + stderr: stdout + # Settings for w_ipa, an interactive analysis program that can also automate analysis. + analysis: + directory: ANALYSIS # specify the directory all analysis files should exist in. + kinetics: # general options for both kinetics routines. + step_iter: 1 + evolution: cumulative + extra: [ 'disable-correl' ] + analysis_schemes: # Analysis schemes. Required: name (TEST), states, and bins + TEST: + enabled: True + bins: + - type: RectilinearBinMapper + boundaries: + - [0.0,2.6,10.0,'inf'] + states: + - label: bound + coords: + - [0] + - label: unbound + coords: + - [10.1] diff --git a/basic_nacl_amber_MPI-WM/westpa_scripts/cat_trajectory.py b/basic_nacl_amber_MPI-WM/westpa_scripts/cat_trajectory.py new file mode 100755 index 0000000..fa889d8 --- /dev/null +++ b/basic_nacl_amber_MPI-WM/westpa_scripts/cat_trajectory.py @@ -0,0 +1,20 @@ +#!/usr/bin/python + +import h5py, numpy, sys + +infile = numpy.loadtxt(sys.argv[1], usecols = (0, 1)) +west = h5py.File('west.h5') +coords = [] +for iteration, seg_id in infile[1:]: + iter_key = "iter_{0:08d}".format(int(iteration)) + SOD = west['iterations'][iter_key]['auxdata']['coord'][seg_id,1:,0,:] + CLA = west['iterations'][iter_key]['auxdata']['coord'][seg_id,1:,1,:] + coords += [numpy.column_stack((SOD, CLA))] +with open(sys.argv[1][:-4] + ".xyz", 'w') as outfile: + for i, frame in enumerate(numpy.concatenate(coords)): + outfile.write("2\n") + outfile.write("{0}\n".format(i)) + outfile.write("SOD {0:9.5f} {1:9.5f} {2:9.5f}\n".format( + float(frame[0]), float(frame[1]), float(frame[2]))) + outfile.write("CLA {0:9.5f} {1:9.5f} {2:9.5f}\n".format( + float(frame[3]), float(frame[4]), float(frame[5]))) diff --git a/basic_nacl_amber_MPI-WM/westpa_scripts/gen_istate.sh b/basic_nacl_amber_MPI-WM/westpa_scripts/gen_istate.sh new file mode 100755 index 0000000..431b96c --- /dev/null +++ b/basic_nacl_amber_MPI-WM/westpa_scripts/gen_istate.sh @@ -0,0 +1,12 @@ +#!/bin/bash + +if [ -n "$SEG_DEBUG" ] ; then + set -x + env | sort +fi + +cd $WEST_SIM_ROOT + +mkdir -p $(dirname $WEST_ISTATE_DATA_REF) +ln -s $WEST_BSTATE_DATA_REF $WEST_ISTATE_DATA_REF + diff --git a/basic_nacl_amber_MPI-WM/westpa_scripts/get_pcoord.sh b/basic_nacl_amber_MPI-WM/westpa_scripts/get_pcoord.sh new file mode 100755 index 0000000..c0b19b9 --- /dev/null +++ b/basic_nacl_amber_MPI-WM/westpa_scripts/get_pcoord.sh @@ -0,0 +1,25 @@ +#!/bin/bash + +if [ -n "$SEG_DEBUG" ] ; then + set -x + env | sort +fi + +cd $WEST_SIM_ROOT + +DIST=$(mktemp) + +COMMAND=" parm $WEST_SIM_ROOT/common_files/nacl.parm7 \n" +COMMAND="${COMMAND} trajin $WEST_STRUCT_DATA_REF \n" +COMMAND="${COMMAND} distance na-cl :1@Na+ :2@Cl- out $DIST \n" +COMMAND="${COMMAND} go" + +echo -e "${COMMAND}" | $CPPTRAJ + +cat $DIST | tail -n +2 | awk '{print $2}' > $WEST_PCOORD_RETURN + +rm $DIST + +if [ -n "$SEG_DEBUG" ] ; then + head -v $WEST_PCOORD_RETURN +fi diff --git a/basic_nacl_amber_MPI-WM/westpa_scripts/node.sh b/basic_nacl_amber_MPI-WM/westpa_scripts/node.sh new file mode 100755 index 0000000..4400f99 --- /dev/null +++ b/basic_nacl_amber_MPI-WM/westpa_scripts/node.sh @@ -0,0 +1,9 @@ +#!/bin/bash +# +# node.sh + +cd $WEST_SIM_ROOT +source env.sh + +set -x +$WEST_ROOT/bin/w_run "$@" diff --git a/basic_nacl_amber_MPI-WM/westpa_scripts/post_iter.sh b/basic_nacl_amber_MPI-WM/westpa_scripts/post_iter.sh new file mode 100755 index 0000000..9bfbfeb --- /dev/null +++ b/basic_nacl_amber_MPI-WM/westpa_scripts/post_iter.sh @@ -0,0 +1,12 @@ +#!/bin/bash + +if [ -n "$SEG_DEBUG" ] ; then + set -x + env | sort +fi + +cd $WEST_SIM_ROOT || exit 1 + +ITER=$(printf "%06d" $WEST_CURRENT_ITER) +tar -cf seg_logs/$ITER.tar seg_logs/$ITER-*.log +rm -f seg_logs/$ITER-*.log diff --git a/basic_nacl_amber_MPI-WM/westpa_scripts/runseg.sh b/basic_nacl_amber_MPI-WM/westpa_scripts/runseg.sh new file mode 100755 index 0000000..76faffc --- /dev/null +++ b/basic_nacl_amber_MPI-WM/westpa_scripts/runseg.sh @@ -0,0 +1,50 @@ +#!/bin/bash + +if [ -n "$SEG_DEBUG" ] ; then + set -x + env | sort +fi + +cd $WEST_SIM_ROOT +mkdir -pv $WEST_CURRENT_SEG_DATA_REF +cd $WEST_CURRENT_SEG_DATA_REF + +ln -sv $WEST_SIM_ROOT/common_files/nacl.parm7 . + +if [ "$WEST_CURRENT_SEG_INITPOINT_TYPE" = "SEG_INITPOINT_CONTINUES" ]; then + sed "s/RAND/$WEST_RAND16/g" $WEST_SIM_ROOT/common_files/md.in > md.in + ln -sv $WEST_PARENT_DATA_REF/seg.rst ./parent.rst +elif [ "$WEST_CURRENT_SEG_INITPOINT_TYPE" = "SEG_INITPOINT_NEWTRAJ" ]; then + sed "s/RAND/$WEST_RAND16/g" $WEST_SIM_ROOT/common_files/md.in > md.in + ln -sv $WEST_PARENT_DATA_REF ./parent.rst +fi + +$PMEMD -O -i md.in -p nacl.parm7 -c parent.rst \ + -r seg.rst -x seg.nc -o seg.log -inf seg.nfo + +TEMP=$(mktemp) +COMMAND=" parm nacl.parm7\n" +COMMAND="$COMMAND trajin $WEST_CURRENT_SEG_DATA_REF/parent.rst\n" +COMMAND="$COMMAND trajin $WEST_CURRENT_SEG_DATA_REF/seg.nc\n" +COMMAND="$COMMAND autoimage fixed Na+ \n" +COMMAND="$COMMAND distance na-cl :1@Na+ :2@Cl- out $TEMP\n" +COMMAND="$COMMAND go\n" + +echo -e $COMMAND | $CPPTRAJ +cat $TEMP | tail -n +2 | awk '{print $2}' > $WEST_PCOORD_RETURN + +if [ ${WEST_COORD_RETURN} ]; then + COMMAND=" parm nacl.parm7\n" + COMMAND="$COMMAND trajin $WEST_CURRENT_SEG_DATA_REF/parent.rst\n" + COMMAND="$COMMAND trajin $WEST_CURRENT_SEG_DATA_REF/seg.nc\n" + COMMAND="$COMMAND strip :WAT \n" + COMMAND="$COMMAND autoimage fixed Na+ \n" + COMMAND="$COMMAND trajout $WEST_CURRENT_SEG_DATA_REF/seg.pdb\n" + COMMAND="$COMMAND go\n" + echo -e $COMMAND | $CPPTRAJ + cat $WEST_CURRENT_SEG_DATA_REF/seg.pdb | grep 'ATOM' \ + | awk '{print $6, $7, $8}' > $WEST_COORD_RETURN +fi + +# Clean up +rm -f $TEMP md.in parent.rst seg.nfo seg.pdb nacl.parm7 diff --git a/basic_nacl_amber_MPI-WM/westpa_scripts/tar_segs.sh b/basic_nacl_amber_MPI-WM/westpa_scripts/tar_segs.sh new file mode 100755 index 0000000..0d6e805 --- /dev/null +++ b/basic_nacl_amber_MPI-WM/westpa_scripts/tar_segs.sh @@ -0,0 +1,16 @@ +#!/bin/bash + +[ -z "$WEST_SIM_ROOT" ] && + exit 1 +[ ! -d $WEST_SIM_ROOT/traj_segs ] && + exit 1 + +cd $WEST_SIM_ROOT/traj_segs + +ITERS=($(ls | grep '^[0-9][0-9][0-9][0-9][0-9][0-9]$')) +ITERS=("${ITERS[@]:0:${#ITERS[@]}-1}") +for ITER in ${ITERS[@]}; do + [ ! -f $ITER.tar ] && + tar -cvf $ITER.tar $ITER +done + From d869d72dcb21061832980ba78852ae70239f1d2f Mon Sep 17 00:00:00 2001 From: "Kim F. Wong" Date: Sat, 5 Sep 2020 00:54:50 -0400 Subject: [PATCH 2/2] Small formatting change for work-manager assignment. --- basic_nacl_amber_MPI-WM/run.sh | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/basic_nacl_amber_MPI-WM/run.sh b/basic_nacl_amber_MPI-WM/run.sh index b07ac8c..9566769 100755 --- a/basic_nacl_amber_MPI-WM/run.sh +++ b/basic_nacl_amber_MPI-WM/run.sh @@ -25,4 +25,4 @@ rm -f west.log # Run w_run mpirun -n $SLURM_NTASKS \ - w_run --work-manager mpi "$@" &> west.log + w_run --work-manager=mpi "$@" &> west.log