From 97d4edeca3e2de76ca7dfe9ed4a8ac4598c81fb7 Mon Sep 17 00:00:00 2001 From: Giovanni Bussi <giovanni.bussi@gmail.com> Date: Wed, 22 Apr 2015 20:04:16 +0200 Subject: [PATCH] Exploit dump-full-virial in test --- regtest/basic/rt63/config | 2 +- regtest/basic/rt63/ff.reference | 24 ++++++++++++------------ regtest/basic/rt63b/config | 2 +- regtest/basic/rt63b/ff.reference | 24 ++++++++++++------------ 4 files changed, 26 insertions(+), 26 deletions(-) diff --git a/regtest/basic/rt63/config b/regtest/basic/rt63/config index 597366588..59b16dd31 100644 --- a/regtest/basic/rt63/config +++ b/regtest/basic/rt63/config @@ -1,2 +1,2 @@ type=driver -arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --igro helix.input.gro --dump-forces ff" +arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --igro helix.input.gro --dump-forces ff --dump-full-virial" diff --git a/regtest/basic/rt63/ff.reference b/regtest/basic/rt63/ff.reference index 79604596d..d2a5a87ce 100644 --- a/regtest/basic/rt63/ff.reference +++ b/regtest/basic/rt63/ff.reference @@ -1,5 +1,5 @@ 132 --0.045000 0.000000 0.000000 +-0.045000 0.000000 0.000000 -0.078333 0.000000 0.000000 0.125000 0.000000 0.000000 X 0.673333 0.013333 0.020000 X 0.336667 0.006667 0.010000 X -1.010000 -0.020000 -0.030000 @@ -133,7 +133,7 @@ X 0.000000 0.000000 0.000000 X 0.000000 0.000000 0.000000 X 0.000000 0.000000 0.000000 132 --0.041667 0.000000 0.000000 +-0.041667 0.000000 0.000000 -0.139333 0.000000 0.000000 0.024000 0.000000 0.000000 X 0.673333 0.013333 0.020000 X 0.336667 0.006667 0.010000 X -1.010000 -0.020000 -0.030000 @@ -267,7 +267,7 @@ X 0.000000 0.000000 0.000000 X 0.000000 0.000000 0.000000 X 0.000000 0.000000 0.000000 132 --0.102333 0.000000 0.000000 +-0.102333 0.000000 0.000000 -0.031000 0.000000 0.000000 0.091333 0.000000 0.000000 X 0.673333 0.013333 0.020000 X 0.336667 0.006667 0.010000 X -1.010000 -0.020000 -0.030000 @@ -401,7 +401,7 @@ X 0.000000 0.000000 0.000000 X 0.000000 0.000000 0.000000 X 0.000000 0.000000 0.000000 132 -0.114333 0.000000 0.000000 +0.114333 0.000000 0.000000 -0.094000 0.000000 0.000000 -0.045333 0.000000 0.000000 X 0.673333 0.013333 0.020000 X 0.336667 0.006667 0.010000 X -1.010000 -0.020000 -0.030000 @@ -535,7 +535,7 @@ X 0.000000 0.000000 0.000000 X 0.000000 0.000000 0.000000 X 0.000000 0.000000 0.000000 132 --0.092000 0.000000 0.000000 +-0.092000 0.000000 0.000000 0.100333 0.000000 0.000000 -0.056333 0.000000 0.000000 X 0.673333 0.013333 0.020000 X 0.336667 0.006667 0.010000 X -1.010000 -0.020000 -0.030000 @@ -669,7 +669,7 @@ X 0.000000 0.000000 0.000000 X 0.000000 0.000000 0.000000 X 0.000000 0.000000 0.000000 132 -0.149333 0.000000 0.000000 +0.149333 0.000000 0.000000 0.023333 0.000000 0.000000 0.009333 0.000000 0.000000 X 0.673333 0.013333 0.020000 X 0.336667 0.006667 0.010000 X -1.010000 -0.020000 -0.030000 @@ -803,7 +803,7 @@ X 0.000000 0.000000 0.000000 X 0.000000 0.000000 0.000000 X 0.000000 0.000000 0.000000 132 --0.068333 0.000000 0.000000 +-0.068333 0.000000 0.000000 -0.138000 0.000000 0.000000 -0.002333 0.000000 0.000000 X 0.673333 0.013333 0.020000 X 0.336667 0.006667 0.010000 X -1.010000 -0.020000 -0.030000 @@ -937,7 +937,7 @@ X 0.000000 0.000000 0.000000 X 0.000000 0.000000 0.000000 X 0.000000 0.000000 0.000000 132 --0.130000 0.000000 0.000000 +-0.130000 0.000000 0.000000 0.048667 0.000000 0.000000 0.060667 0.000000 0.000000 X 0.673333 0.013333 0.020000 X 0.336667 0.006667 0.010000 X -1.010000 -0.020000 -0.030000 @@ -1071,7 +1071,7 @@ X 0.000000 0.000000 0.000000 X 0.000000 0.000000 0.000000 X 0.000000 0.000000 0.000000 132 --0.058000 0.000000 0.000000 +-0.058000 0.000000 0.000000 0.119667 0.000000 0.000000 -0.053000 0.000000 0.000000 X 0.673333 0.013333 0.020000 X 0.336667 0.006667 0.010000 X -1.010000 -0.020000 -0.030000 @@ -1205,7 +1205,7 @@ X 0.000000 0.000000 0.000000 X 0.000000 0.000000 0.000000 X 0.000000 0.000000 0.000000 132 --0.052667 0.000000 0.000000 +-0.052667 0.000000 0.000000 -0.096333 0.000000 0.000000 -0.101667 0.000000 0.000000 X 0.673333 0.013333 0.020000 X 0.336667 0.006667 0.010000 X -1.010000 -0.020000 -0.030000 @@ -1339,7 +1339,7 @@ X 0.000000 0.000000 0.000000 X 0.000000 0.000000 0.000000 X 0.000000 0.000000 0.000000 132 --0.001333 0.000000 0.000000 +-0.001333 0.000000 0.000000 0.100000 0.000000 0.000000 0.120333 0.000000 0.000000 X 0.673333 0.013333 0.020000 X 0.336667 0.006667 0.010000 X -1.010000 -0.020000 -0.030000 @@ -1473,7 +1473,7 @@ X 0.000000 0.000000 0.000000 X 0.000000 0.000000 0.000000 X 0.000000 0.000000 0.000000 132 --0.012333 0.000000 0.000000 +-0.012333 0.000000 0.000000 0.095667 0.000000 0.000000 0.120667 0.000000 0.000000 X 0.673333 0.013333 0.020000 X 0.336667 0.006667 0.010000 X -1.010000 -0.020000 -0.030000 diff --git a/regtest/basic/rt63b/config b/regtest/basic/rt63b/config index 597366588..59b16dd31 100644 --- a/regtest/basic/rt63b/config +++ b/regtest/basic/rt63b/config @@ -1,2 +1,2 @@ type=driver -arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --igro helix.input.gro --dump-forces ff" +arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --igro helix.input.gro --dump-forces ff --dump-full-virial" diff --git a/regtest/basic/rt63b/ff.reference b/regtest/basic/rt63b/ff.reference index 10c4d5c93..6d7f3fe68 100644 --- a/regtest/basic/rt63b/ff.reference +++ b/regtest/basic/rt63b/ff.reference @@ -1,5 +1,5 @@ 132 --0.045000 -0.156667 0.375000 +-0.045000 -0.090000 -0.135000 -0.078333 -0.156667 -0.235000 0.125000 0.250000 0.375000 X 0.666667 1.333333 2.000000 X 0.333333 0.666667 1.000000 X -1.000000 -2.000000 -3.000000 @@ -133,7 +133,7 @@ X 0.000000 0.000000 0.000000 X 0.000000 0.000000 0.000000 X 0.000000 0.000000 0.000000 132 --0.041667 -0.278667 0.072000 +-0.041667 -0.083333 -0.125000 -0.139333 -0.278667 -0.418000 0.024000 0.048000 0.072000 X 0.666667 1.333333 2.000000 X 0.333333 0.666667 1.000000 X -1.000000 -2.000000 -3.000000 @@ -267,7 +267,7 @@ X 0.000000 0.000000 0.000000 X 0.000000 0.000000 0.000000 X 0.000000 0.000000 0.000000 132 --0.102333 -0.062000 0.274000 +-0.102333 -0.204667 -0.307000 -0.031000 -0.062000 -0.093000 0.091333 0.182667 0.274000 X 0.666667 1.333333 2.000000 X 0.333333 0.666667 1.000000 X -1.000000 -2.000000 -3.000000 @@ -401,7 +401,7 @@ X 0.000000 0.000000 0.000000 X 0.000000 0.000000 0.000000 X 0.000000 0.000000 0.000000 132 -0.114333 -0.188000 -0.136000 +0.114333 0.228667 0.343000 -0.094000 -0.188000 -0.282000 -0.045333 -0.090667 -0.136000 X 0.666667 1.333333 2.000000 X 0.333333 0.666667 1.000000 X -1.000000 -2.000000 -3.000000 @@ -535,7 +535,7 @@ X 0.000000 0.000000 0.000000 X 0.000000 0.000000 0.000000 X 0.000000 0.000000 0.000000 132 --0.092000 0.200667 -0.169000 +-0.092000 -0.184000 -0.276000 0.100333 0.200667 0.301000 -0.056333 -0.112667 -0.169000 X 0.666667 1.333333 2.000000 X 0.333333 0.666667 1.000000 X -1.000000 -2.000000 -3.000000 @@ -669,7 +669,7 @@ X 0.000000 0.000000 0.000000 X 0.000000 0.000000 0.000000 X 0.000000 0.000000 0.000000 132 -0.149333 0.046667 0.028000 +0.149333 0.298667 0.448000 0.023333 0.046667 0.070000 0.009333 0.018667 0.028000 X 0.666667 1.333333 2.000000 X 0.333333 0.666667 1.000000 X -1.000000 -2.000000 -3.000000 @@ -803,7 +803,7 @@ X 0.000000 0.000000 0.000000 X 0.000000 0.000000 0.000000 X 0.000000 0.000000 0.000000 132 --0.068333 -0.276000 -0.007000 +-0.068333 -0.136667 -0.205000 -0.138000 -0.276000 -0.414000 -0.002333 -0.004667 -0.007000 X 0.666667 1.333333 2.000000 X 0.333333 0.666667 1.000000 X -1.000000 -2.000000 -3.000000 @@ -937,7 +937,7 @@ X 0.000000 0.000000 0.000000 X 0.000000 0.000000 0.000000 X 0.000000 0.000000 0.000000 132 --0.130000 0.097333 0.182000 +-0.130000 -0.260000 -0.390000 0.048667 0.097333 0.146000 0.060667 0.121333 0.182000 X 0.666667 1.333333 2.000000 X 0.333333 0.666667 1.000000 X -1.000000 -2.000000 -3.000000 @@ -1071,7 +1071,7 @@ X 0.000000 0.000000 0.000000 X 0.000000 0.000000 0.000000 X 0.000000 0.000000 0.000000 132 --0.058000 0.239333 -0.159000 +-0.058000 -0.116000 -0.174000 0.119667 0.239333 0.359000 -0.053000 -0.106000 -0.159000 X 0.666667 1.333333 2.000000 X 0.333333 0.666667 1.000000 X -1.000000 -2.000000 -3.000000 @@ -1205,7 +1205,7 @@ X 0.000000 0.000000 0.000000 X 0.000000 0.000000 0.000000 X 0.000000 0.000000 0.000000 132 --0.052667 -0.192667 -0.305000 +-0.052667 -0.105333 -0.158000 -0.096333 -0.192667 -0.289000 -0.101667 -0.203333 -0.305000 X 0.666667 1.333333 2.000000 X 0.333333 0.666667 1.000000 X -1.000000 -2.000000 -3.000000 @@ -1339,7 +1339,7 @@ X 0.000000 0.000000 0.000000 X 0.000000 0.000000 0.000000 X 0.000000 0.000000 0.000000 132 --0.001333 0.200000 0.361000 +-0.001333 -0.002667 -0.004000 0.100000 0.200000 0.300000 0.120333 0.240667 0.361000 X 0.666667 1.333333 2.000000 X 0.333333 0.666667 1.000000 X -1.000000 -2.000000 -3.000000 @@ -1473,7 +1473,7 @@ X 0.000000 0.000000 0.000000 X 0.000000 0.000000 0.000000 X 0.000000 0.000000 0.000000 132 --0.012333 0.191333 0.362000 +-0.012333 -0.024667 -0.037000 0.095667 0.191333 0.287000 0.120667 0.241333 0.362000 X 0.666667 1.333333 2.000000 X 0.333333 0.666667 1.000000 X -1.000000 -2.000000 -3.000000 -- GitLab