From 2318eedcbab0cc80e9e0269b93e67b23d80ac22a Mon Sep 17 00:00:00 2001 From: Glen Hocky <glen842@midway> Date: Fri, 16 Mar 2018 09:59:25 -0500 Subject: [PATCH] eds module - update one of the regtests to use lower precision restart output to make regtest more portable --- regtest/eds/rt-eds-lm/eds_restart.reference | 8 ++++---- regtest/eds/rt-eds-lm/plumed.dat | 2 +- src/eds/EDS.cpp | 2 +- 3 files changed, 6 insertions(+), 6 deletions(-) diff --git a/regtest/eds/rt-eds-lm/eds_restart.reference b/regtest/eds/rt-eds-lm/eds_restart.reference index b5c2381e3..b4df2e5ae 100644 --- a/regtest/eds/rt-eds-lm/eds_restart.reference +++ b/regtest/eds/rt-eds-lm/eds_restart.reference @@ -2,7 +2,7 @@ #! SET adaptive 1 #! SET update_period 2 #! SET seed 0 -#! SET kbt 2.49 - 0.00 1.00 0.00 0.00 0.00 62.36 62.36 0.00 0.00 0.00 1.00 0.00 0.00 0.00 62.36 62.36 0.00 0.00 0.00 1.00 0.00 0.00 0.00 62.36 62.36 0.00 0.00 0.00 - 2.00 1.00 0.00 0.00 0.00 62.36 62.36 0.00 1.32 0.00 1.00 0.00 0.00 0.00 62.36 62.36 0.00 1.16 0.00 1.00 0.00 0.00 0.00 62.36 62.36 0.00 1.06 0.00 - 4.00 1.00 62.36 0.00 31.18 62.36 62.36 2562.60 0.00 0.00 1.00 -62.36 0.00 -31.18 62.36 62.36 41128499976253.16 0.00 0.00 1.00 62.36 0.00 31.18 62.36 62.36 10722.83 0.00 0.00 +#! SET kbt 2.49434e+00 + 0.00000e+00 1.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 6.23585e+01 6.23585e+01 0.00000e+00 0.00000e+00 0.00000e+00 1.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 6.23585e+01 6.23585e+01 0.00000e+00 0.00000e+00 0.00000e+00 1.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 6.23585e+01 6.23585e+01 0.00000e+00 0.00000e+00 0.00000e+00 + 2.00000e+00 1.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 6.23585e+01 6.23585e+01 0.00000e+00 1.31759e+00 0.00000e+00 1.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 6.23585e+01 6.23585e+01 0.00000e+00 1.16462e+00 0.00000e+00 1.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 6.23585e+01 6.23585e+01 0.00000e+00 1.05876e+00 0.00000e+00 + 4.00000e+00 1.00000e+00 6.23585e+01 0.00000e+00 3.11792e+01 6.23585e+01 6.23585e+01 2.56260e+03 0.00000e+00 0.00000e+00 1.00000e+00 -6.23585e+01 0.00000e+00 -3.11792e+01 6.23585e+01 6.23585e+01 4.11285e+13 0.00000e+00 0.00000e+00 1.00000e+00 6.23585e+01 0.00000e+00 3.11792e+01 6.23585e+01 6.23585e+01 1.07228e+04 0.00000e+00 0.00000e+00 diff --git a/regtest/eds/rt-eds-lm/plumed.dat b/regtest/eds/rt-eds-lm/plumed.dat index 4e8b2f084..691c1e638 100644 --- a/regtest/eds/rt-eds-lm/plumed.dat +++ b/regtest/eds/rt-eds-lm/plumed.dat @@ -1,4 +1,4 @@ d1: DISTANCE ATOMS=1,2 d2: DISTANCE ATOMS=2,3 d3: DISTANCE ATOMS=3,4 -EDS ARG=d1,d2,d3 CENTER=1.0,1.0,1.0 LABEL=eds OUT_RESTART=eds_restart TEMP=300.0 LM LM_MIXING=0.5 MULTI_PROP=1 PERIOD=4 RESTART_FMT=%4.2f +EDS ARG=d1,d2,d3 CENTER=1.0,1.0,1.0 LABEL=eds OUT_RESTART=eds_restart TEMP=300.0 LM LM_MIXING=0.5 MULTI_PROP=1 PERIOD=4 RESTART_FMT=%.5e diff --git a/src/eds/EDS.cpp b/src/eds/EDS.cpp index cf431518d..e1953e211 100644 --- a/src/eds/EDS.cpp +++ b/src/eds/EDS.cpp @@ -1,5 +1,5 @@ /* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ -Copyright (c) 2018 of Glen Hocky and Andrew White +Copyright (c) 2017 of Glen Hocky and Andrew White The eds module is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by -- GitLab