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Commit 83a16e7e authored by Giovanni Bussi's avatar Giovanni Bussi
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Fix #394

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regtest/analysis/rt-wham/config
+ 2
− 2
View file @ 83a16e7e
mpiprocs=32 mpiprocs=6
type=driver type=driver
arg="--mf_xtc alltraj.xtc --multi 32" arg="--mf_xtc alltraj.xtc --multi 6"
regtest/analysis/rt-wham/fes.0.dat.reference
+ 51
− 51
View file @ 83a16e7e
...@@ -4,54 +4,54 @@ ...@@ -4,54 +4,54 @@
#! SET max_hh_collect.phi pi #! SET max_hh_collect.phi pi
#! SET nbins_hh_collect.phi 50 #! SET nbins_hh_collect.phi 50
#! SET periodic_hh_collect.phi false #! SET periodic_hh_collect.phi false
-3.1416 53.0597 -3.1416 50.6979
-3.0159 47.2084 -3.0159 50.0444
-2.8903 44.8862 -2.8903 51.9920
-2.7646 39.8037 -2.7646 52.6668
-2.6389 37.2465 -2.6389 55.9673
-2.5133 34.1986 -2.5133 57.6920
-2.3876 32.0535 -2.3876 58.9191
-2.2619 29.4245 -2.2619 59.6789
-2.1363 28.9321 -2.1363 61.2640
-2.0106 25.3416 -2.0106 59.8920
-1.8850 20.0828 -1.8850 57.6969
-1.7593 15.1329 -1.7593 56.8472
-1.6336 12.5434 -1.6336 58.4909
-1.5080 9.1217 -1.5080 58.6323
-1.3823 4.8916 -1.3823 58.2854
-1.2566 1.0762 -1.2566 55.2467
-1.1310 4.5409 -1.1310 56.0424
-1.0053 11.2837 -1.0053 57.7768
-0.8796 17.3947 -0.8796 60.2291
-0.7540 23.3114 -0.7540 61.1666
-0.6283 27.6347 -0.6283 59.5259
-0.5027 35.2913 -0.5027 61.9507
-0.3770 38.0352 -0.3770 59.5224
-0.2513 42.3201 -0.2513 56.6034
-0.1257 45.6324 -0.1257 55.2050
0.0000 44.9696 0.0000 50.0808
0.1257 44.1181 0.1257 46.1630
0.2513 43.5800 0.2513 45.1339
0.3770 42.8887 0.3770 44.8045
0.5027 37.0370 0.5027 40.5398
0.6283 32.2551 0.6283 37.7582
0.7540 26.1036 0.7540 32.0003
0.8796 22.2865 0.8796 26.9183
1.0053 20.8150 1.0053 22.1898
1.1310 19.5912 1.1310 16.5238
1.2566 25.6362 1.2566 16.8005
1.3823 31.3547 1.3823 14.2261
1.5080 40.4811 1.5080 9.8901
1.6336 52.0285 1.6336 5.8822
1.7593 59.3373 1.7593 1.0397
1.8850 70.1980 1.8850 3.8513
2.0106 77.5370 2.0106 12.4556
2.1363 80.1242 2.1363 17.3249
2.2619 85.1814 2.2619 27.2937
2.3876 82.7074 2.3876 30.7617
2.5133 83.5724 2.5133 37.1510
2.6389 79.7823 2.6389 40.5229
2.7646 72.3409 2.7646 44.5765
2.8903 64.2447 2.8903 44.7890
3.0159 59.1219 3.0159 48.8920
3.1416 56.8935 3.1416 51.5484
regtest/analysis/rt-wham/plumed.dat
+ 4
− 25
View file @ 83a16e7e
phi: TORSION ATOMS=5,7,9,15 phi: TORSION ATOMS=5,7,9,15
psi: TORSION ATOMS=7,9,15,17 psi: TORSION ATOMS=7,9,15,17
rp: RESTRAINT ARG=phi KAPPA=200.0 ... rp: RESTRAINT ARG=phi KAPPA=50.0 ...
# NOTICE: this input has been artificially modified just to make the test run on travis-ci
# frames come from a trajectory inconsistent with these restraints
# see https://github.com/plumed/plumed2/issues/394
AT=@replicas:{ AT=@replicas:{
-3.00000000000000000000 -3.00000000000000000000
-2.80645161290322580646
-2.61290322580645161292
-2.41935483870967741938
-2.22580645161290322584 -2.22580645161290322584
-2.03225806451612903230
-1.83870967741935483876
-1.64516129032258064522
-1.45161290322580645168 -1.45161290322580645168
-1.25806451612903225814
-1.06451612903225806460
-.87096774193548387106
-.67741935483870967752 -.67741935483870967752
-.48387096774193548398
-.29032258064516129044
-.09677419354838709690
.09677419354838709664 .09677419354838709664
.29032258064516129018
.48387096774193548372
.67741935483870967726
.87096774193548387080 .87096774193548387080
1.06451612903225806434
1.25806451612903225788
1.45161290322580645142
1.64516129032258064496 1.64516129032258064496
1.83870967741935483850
2.03225806451612903204
2.22580645161290322558
2.41935483870967741912 2.41935483870967741912
2.61290322580645161266
2.80645161290322580620
2.99999999999999999974
} }
... ...
......
regtest/analysis/rt-wham/wham-weights.0.reference
+ 81
− 81
View file @ 83a16e7e
...@@ -9,7 +9,6 @@ ...@@ -9,7 +9,6 @@
0.0000 0.0000
0.0000 0.0000
0.0000 0.0000
0.0301
0.0000 0.0000
0.0000 0.0000
0.0000 0.0000
...@@ -21,6 +20,11 @@ ...@@ -21,6 +20,11 @@
0.0000 0.0000
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0.0000 0.0000
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0.0000 0.0000
0.0000 0.0000
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...@@ -31,95 +35,37 @@ ...@@ -31,95 +35,37 @@
0.0000 0.0000
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0.0301
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0.0158
0.0040
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0.0199
0.0139
0.0250
0.0113
0.0276
0.0000
0.0187
0.0153
0.0114
0.0116
0.0082
0.0270
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0.0228
0.0285
0.0299
0.0301
0.0017
0.0122
0.0272
0.0283
0.0021
0.0015
0.0164
0.0024
0.0054
0.0052
0.0000 0.0000
0.0001
0.0001
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0.0114
0.0002
0.0040
0.0044
0.0004
0.0301
0.0000 0.0000
0.0001 0.0001
0.0024
0.0000 0.0000
0.0005
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0.0000 0.0000
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0.0000 0.0000
0.0000 0.0000
0.0002
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0.0000 0.0000
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0.0013
0.0000 0.0000
0.0000 0.0000
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0.0301 0.0000
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...@@ -140,8 +86,8 @@ ...@@ -140,8 +86,8 @@
0.0000 0.0000
0.0000 0.0000
0.0000 0.0000
0.0001
0.0000 0.0000
0.0301
0.0000 0.0000
0.0000 0.0000
0.0000 0.0000
...@@ -162,8 +108,8 @@ ...@@ -162,8 +108,8 @@
0.0000 0.0000
0.0000 0.0000
0.0000 0.0000
0.0001
0.0000 0.0000
0.0301
0.0000 0.0000
0.0000 0.0000
0.0000 0.0000
...@@ -174,7 +120,6 @@ ...@@ -174,7 +120,6 @@
0.0000 0.0000
0.0000 0.0000
0.0000 0.0000
0.0301
0.0000 0.0000
0.0000 0.0000
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...@@ -185,6 +130,7 @@ ...@@ -185,6 +130,7 @@
0.0000 0.0000
0.0000 0.0000
0.0000 0.0000
0.0001
0.0000 0.0000
0.0000 0.0000
0.0000 0.0000
...@@ -196,7 +142,6 @@ ...@@ -196,7 +142,6 @@
0.0000 0.0000
0.0000 0.0000
0.0000 0.0000
0.0301
0.0000 0.0000
0.0000 0.0000
0.0000 0.0000
...@@ -207,6 +152,7 @@ ...@@ -207,6 +152,7 @@
0.0000 0.0000
0.0000 0.0000
0.0000 0.0000
0.0001
0.0000 0.0000
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...@@ -218,7 +164,6 @@ ...@@ -218,7 +164,6 @@
0.0000 0.0000
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0.0000 0.0000
0.0301
0.0000 0.0000
0.0000 0.0000
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...@@ -240,7 +185,7 @@ ...@@ -240,7 +185,7 @@
0.0000 0.0000
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...@@ -262,7 +207,7 @@ ...@@ -262,7 +207,7 @@
0.0000 0.0000
0.0000 0.0000
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...@@ -284,29 +229,83 @@ ...@@ -284,29 +229,83 @@
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0.1830
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...@@ -318,6 +317,7 @@ ...@@ -318,6 +317,7 @@
0.0000 0.0000
0.0000 0.0000
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...@@ -328,7 +328,6 @@ ...@@ -328,7 +328,6 @@
0.0000 0.0000
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...@@ -340,6 +339,7 @@ ...@@ -340,6 +339,7 @@
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0.0001
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......
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