From 16b234e71e62d6720d5d6451e235afb9b5f14938 Mon Sep 17 00:00:00 2001 From: Giacomo Fiorin Date: Tue, 5 Dec 2023 18:02:55 -0500 Subject: [PATCH] Remove flag from test input that was absent in reference run In that code version, distanceVec was not yet honoring forceNoPBC --- .../apath.in | 40 ------------------- 1 file changed, 40 deletions(-) diff --git a/namd/tests/library/033_apathCV_distanceVec_derivatives/apath.in b/namd/tests/library/033_apathCV_distanceVec_derivatives/apath.in index 626251f74..820e62020 100644 --- a/namd/tests/library/033_apathCV_distanceVec_derivatives/apath.in +++ b/namd/tests/library/033_apathCV_distanceVec_derivatives/apath.in @@ -9,7 +9,6 @@ colvar { distanceVec { name 002 componentCoeff 0.6 - forceNoPBC yes group1 { dummyAtom (0.00, 0.00, 0.00) } @@ -19,7 +18,6 @@ colvar { } distanceVec { name 005 - forceNoPBC yes group1 { dummyAtom (0.00, 0.00, 0.00) } @@ -29,7 +27,6 @@ colvar { } distanceVec { name 006 - forceNoPBC yes group1 { dummyAtom (0.00, 0.00, 0.00) } @@ -39,7 +36,6 @@ colvar { } distanceVec { name 007 - forceNoPBC yes group1 { dummyAtom (0.00, 0.00, 0.00) } @@ -49,7 +45,6 @@ colvar { } distanceVec { name 009 - forceNoPBC yes group1 { dummyAtom (0.00, 0.00, 0.00) } @@ -59,7 +54,6 @@ colvar { } distanceVec { name 011 - forceNoPBC yes group1 { dummyAtom (0.00, 0.00, 0.00) } @@ -69,7 +63,6 @@ colvar { } distanceVec { name 015 - forceNoPBC yes group1 { dummyAtom (0.00, 0.00, 0.00) } @@ -79,7 +72,6 @@ colvar { } distanceVec { name 016 - forceNoPBC yes group1 { dummyAtom (0.00, 0.00, 0.00) } @@ -89,7 +81,6 @@ colvar { } distanceVec { name 017 - forceNoPBC yes group1 { dummyAtom (0.00, 0.00, 0.00) } @@ -99,7 +90,6 @@ colvar { } distanceVec { name 019 - forceNoPBC yes group1 { dummyAtom (0.00, 0.00, 0.00) } @@ -109,7 +99,6 @@ colvar { } distanceVec { name 021 - forceNoPBC yes group1 { dummyAtom (0.00, 0.00, 0.00) } @@ -119,7 +108,6 @@ colvar { } distanceVec { name 025 - forceNoPBC yes group1 { dummyAtom (0.00, 0.00, 0.00) } @@ -129,7 +117,6 @@ colvar { } distanceVec { name 026 - forceNoPBC yes group1 { dummyAtom (0.00, 0.00, 0.00) } @@ -139,7 +126,6 @@ colvar { } distanceVec { name 027 - forceNoPBC yes group1 { dummyAtom (0.00, 0.00, 0.00) } @@ -149,7 +135,6 @@ colvar { } distanceVec { name 029 - forceNoPBC yes group1 { dummyAtom (0.00, 0.00, 0.00) } @@ -159,7 +144,6 @@ colvar { } distanceVec { name 031 - forceNoPBC yes group1 { dummyAtom (0.00, 0.00, 0.00) } @@ -169,7 +153,6 @@ colvar { } distanceVec { name 035 - forceNoPBC yes group1 { dummyAtom (0.00, 0.00, 0.00) } @@ -179,7 +162,6 @@ colvar { } distanceVec { name 036 - forceNoPBC yes group1 { dummyAtom (0.00, 0.00, 0.00) } @@ -189,7 +171,6 @@ colvar { } distanceVec { name 037 - forceNoPBC yes group1 { dummyAtom (0.00, 0.00, 0.00) } @@ -199,7 +180,6 @@ colvar { } distanceVec { name 039 - forceNoPBC yes group1 { dummyAtom (0.00, 0.00, 0.00) } @@ -219,7 +199,6 @@ colvar { debugGradients on distanceVec { name 002 - forceNoPBC yes group1 { dummyAtom (0.00, 0.00, 0.00) } @@ -229,7 +208,6 @@ colvar { } distanceVec { name 005 - forceNoPBC yes group1 { dummyAtom (0.00, 0.00, 0.00) } @@ -239,7 +217,6 @@ colvar { } distanceVec { name 006 - forceNoPBC yes group1 { dummyAtom (0.00, 0.00, 0.00) } @@ -249,7 +226,6 @@ colvar { } distanceVec { name 007 - forceNoPBC yes group1 { dummyAtom (0.00, 0.00, 0.00) } @@ -259,7 +235,6 @@ colvar { } distanceVec { name 009 - forceNoPBC yes group1 { dummyAtom (0.00, 0.00, 0.00) } @@ -269,7 +244,6 @@ colvar { } distanceVec { name 011 - forceNoPBC yes group1 { dummyAtom (0.00, 0.00, 0.00) } @@ -279,7 +253,6 @@ colvar { } distanceVec { name 015 - forceNoPBC yes group1 { dummyAtom (0.00, 0.00, 0.00) } @@ -289,7 +262,6 @@ colvar { } distanceVec { name 016 - forceNoPBC yes group1 { dummyAtom (0.00, 0.00, 0.00) } @@ -299,7 +271,6 @@ colvar { } distanceVec { name 017 - forceNoPBC yes group1 { dummyAtom (0.00, 0.00, 0.00) } @@ -309,7 +280,6 @@ colvar { } distanceVec { name 019 - forceNoPBC yes group1 { dummyAtom (0.00, 0.00, 0.00) } @@ -319,7 +289,6 @@ colvar { } distanceVec { name 021 - forceNoPBC yes group1 { dummyAtom (0.00, 0.00, 0.00) } @@ -329,7 +298,6 @@ colvar { } distanceVec { name 025 - forceNoPBC yes group1 { dummyAtom (0.00, 0.00, 0.00) } @@ -339,7 +307,6 @@ colvar { } distanceVec { name 026 - forceNoPBC yes group1 { dummyAtom (0.00, 0.00, 0.00) } @@ -349,7 +316,6 @@ colvar { } distanceVec { name 027 - forceNoPBC yes group1 { dummyAtom (0.00, 0.00, 0.00) } @@ -359,7 +325,6 @@ colvar { } distanceVec { name 029 - forceNoPBC yes group1 { dummyAtom (0.00, 0.00, 0.00) } @@ -369,7 +334,6 @@ colvar { } distanceVec { name 031 - forceNoPBC yes group1 { dummyAtom (0.00, 0.00, 0.00) } @@ -379,7 +343,6 @@ colvar { } distanceVec { name 035 - forceNoPBC yes group1 { dummyAtom (0.00, 0.00, 0.00) } @@ -389,7 +352,6 @@ colvar { } distanceVec { name 036 - forceNoPBC yes group1 { dummyAtom (0.00, 0.00, 0.00) } @@ -399,7 +361,6 @@ colvar { } distanceVec { name 037 - forceNoPBC yes group1 { dummyAtom (0.00, 0.00, 0.00) } @@ -409,7 +370,6 @@ colvar { } distanceVec { name 039 - forceNoPBC yes group1 { dummyAtom (0.00, 0.00, 0.00) }