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Commit 4bdb51e3 authored by Carlo Camilloni's avatar Carlo Camilloni
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PRE: regtest

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regtest/basic/rt29/COLVAR.reference 0 → 100644
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View file @ 4bdb51e3
#! FIELDS time prova.pre_0 prova.pre_1 prova.pre_2
0.000000 0.006196 0.026475 0.061531
0.050000 0.006179 0.022978 0.055435
0.100000 0.006346 0.019823 0.051159
0.150000 0.006394 0.016948 0.049768
0.200000 0.006411 0.014613 0.052416
regtest/basic/rt29/Makefile 0 → 100644
+ 1
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View file @ 4bdb51e3
include ../../scripts/test.make
regtest/basic/rt29/config 0 → 100644
+ 2
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type=driver
arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz"
regtest/basic/rt29/deriv.reference 0 → 100644
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View file @ 4bdb51e3
#! FIELDS time parameter prova.pre_0 provan.pre_0 prova.pre_1 provan.pre_1 prova.pre_2 provan.pre_2
0.000000 0 -0.0149 -0.0149 0.0000 0.0000 0.0000 0.0000
0.000000 1 -0.0080 -0.0080 0.0000 0.0000 0.0000 0.0000
0.000000 2 -0.0081 -0.0081 0.0000 0.0000 0.0000 0.0000
0.000000 3 0.0000 0.0000 -0.0568 -0.0568 0.0000 0.0000
0.000000 4 0.0000 0.0000 -0.0206 -0.0206 0.0000 0.0000
0.000000 5 0.0000 0.0000 -0.0009 -0.0009 0.0000 0.0000
0.000000 6 0.0000 0.0000 0.0000 0.0000 -0.0474 -0.0474
0.000000 7 0.0000 0.0000 0.0000 0.0000 0.0440 0.0440
0.000000 8 0.0000 0.0000 0.0000 0.0000 0.0449 0.0449
0.000000 9 0.0000 0.0000 0.0000 0.0000 -0.0216 -0.0216
0.000000 10 0.0000 0.0000 0.0000 0.0000 0.0306 0.0306
0.000000 11 0.0000 0.0000 0.0000 0.0000 0.0100 0.0100
0.000000 12 0.0149 0.0149 0.0000 0.0000 0.0000 0.0000
0.000000 13 0.0080 0.0080 0.0000 0.0000 0.0000 0.0000
0.000000 14 0.0081 0.0081 0.0000 0.0000 0.0000 0.0000
0.000000 15 0.0000 0.0000 0.0568 0.0568 0.0000 0.0000
0.000000 16 0.0000 0.0000 0.0206 0.0206 0.0000 0.0000
0.000000 17 0.0000 0.0000 0.0009 0.0009 0.0000 0.0000
0.000000 18 0.0000 0.0000 0.0000 0.0000 0.0474 0.0474
0.000000 19 0.0000 0.0000 0.0000 0.0000 -0.0440 -0.0440
0.000000 20 0.0000 0.0000 0.0000 0.0000 -0.0449 -0.0449
0.000000 21 0.0000 0.0000 0.0000 0.0000 0.0216 0.0216
0.000000 22 0.0000 0.0000 0.0000 0.0000 -0.0306 -0.0306
0.000000 23 0.0000 0.0000 0.0000 0.0000 -0.0100 -0.0100
0.000000 24 -0.0240 -0.0240 -0.1374 -0.1374 -0.1196 -0.1196
0.000000 25 -0.0128 -0.0128 -0.0498 -0.0498 0.1296 0.1296
0.000000 26 -0.0130 -0.0130 -0.0022 -0.0022 0.0947 0.0947
0.000000 27 -0.0128 -0.0128 -0.0498 -0.0498 0.1296 0.1296
0.000000 28 -0.0069 -0.0069 -0.0181 -0.0181 -0.1466 -0.1466
0.000000 29 -0.0069 -0.0069 -0.0008 -0.0008 -0.0965 -0.0965
0.000000 30 -0.0130 -0.0130 -0.0022 -0.0022 0.0947 0.0947
0.000000 31 -0.0069 -0.0069 -0.0008 -0.0008 -0.0965 -0.0965
0.000000 32 -0.0070 -0.0070 -0.0000 -0.0000 -0.0811 -0.0811
0.050000 0 -0.0145 -0.0145 0.0000 0.0000 0.0000 0.0000
0.050000 1 -0.0082 -0.0082 0.0000 0.0000 0.0000 0.0000
0.050000 2 -0.0085 -0.0085 0.0000 0.0000 0.0000 0.0000
0.050000 3 0.0000 0.0000 -0.0503 -0.0503 0.0000 0.0000
0.050000 4 0.0000 0.0000 -0.0193 -0.0193 0.0000 0.0000
0.050000 5 0.0000 0.0000 -0.0021 -0.0021 0.0000 0.0000
0.050000 6 0.0000 0.0000 0.0000 0.0000 -0.0483 -0.0483
0.050000 7 0.0000 0.0000 0.0000 0.0000 0.0430 0.0430
0.050000 8 0.0000 0.0000 0.0000 0.0000 0.0430 0.0430
0.050000 9 0.0000 0.0000 0.0000 0.0000 -0.0182 -0.0182
0.050000 10 0.0000 0.0000 0.0000 0.0000 0.0245 0.0245
0.050000 11 0.0000 0.0000 0.0000 0.0000 0.0075 0.0075
0.050000 12 0.0145 0.0145 0.0000 0.0000 0.0000 0.0000
0.050000 13 0.0082 0.0082 0.0000 0.0000 0.0000 0.0000
0.050000 14 0.0085 0.0085 0.0000 0.0000 0.0000 0.0000
0.050000 15 0.0000 0.0000 0.0503 0.0503 0.0000 0.0000
0.050000 16 0.0000 0.0000 0.0193 0.0193 0.0000 0.0000
0.050000 17 0.0000 0.0000 0.0021 0.0021 0.0000 0.0000
0.050000 18 0.0000 0.0000 0.0000 0.0000 0.0483 0.0483
0.050000 19 0.0000 0.0000 0.0000 0.0000 -0.0430 -0.0430
0.050000 20 0.0000 0.0000 0.0000 0.0000 -0.0430 -0.0430
0.050000 21 0.0000 0.0000 0.0000 0.0000 0.0182 0.0182
0.050000 22 0.0000 0.0000 0.0000 0.0000 -0.0245 -0.0245
0.050000 23 0.0000 0.0000 0.0000 0.0000 -0.0075 -0.0075
0.050000 24 -0.0227 -0.0227 -0.1180 -0.1180 -0.1170 -0.1170
0.050000 25 -0.0129 -0.0129 -0.0453 -0.0453 0.1192 0.1192
0.050000 26 -0.0133 -0.0133 -0.0048 -0.0048 0.0880 0.0880
0.050000 27 -0.0129 -0.0129 -0.0453 -0.0453 0.1192 0.1192
0.050000 28 -0.0073 -0.0073 -0.0174 -0.0174 -0.1264 -0.1264
0.050000 29 -0.0075 -0.0075 -0.0018 -0.0018 -0.0845 -0.0845
0.050000 30 -0.0133 -0.0133 -0.0048 -0.0048 0.0880 0.0880
0.050000 31 -0.0075 -0.0075 -0.0018 -0.0018 -0.0845 -0.0845
0.050000 32 -0.0077 -0.0077 -0.0002 -0.0002 -0.0717 -0.0717
0.100000 0 -0.0145 -0.0145 0.0000 0.0000 0.0000 0.0000
0.100000 1 -0.0089 -0.0089 0.0000 0.0000 0.0000 0.0000
0.100000 2 -0.0086 -0.0086 0.0000 0.0000 0.0000 0.0000
0.100000 3 0.0000 0.0000 -0.0444 -0.0444 0.0000 0.0000
0.100000 4 0.0000 0.0000 -0.0179 -0.0179 0.0000 0.0000
0.100000 5 0.0000 0.0000 -0.0019 -0.0019 0.0000 0.0000
0.100000 6 0.0000 0.0000 0.0000 0.0000 -0.0474 -0.0474
0.100000 7 0.0000 0.0000 0.0000 0.0000 0.0432 0.0432
0.100000 8 0.0000 0.0000 0.0000 0.0000 0.0418 0.0418
0.100000 9 0.0000 0.0000 0.0000 0.0000 -0.0156 -0.0156
0.100000 10 0.0000 0.0000 0.0000 0.0000 0.0204 0.0204
0.100000 11 0.0000 0.0000 0.0000 0.0000 0.0063 0.0063
0.100000 12 0.0145 0.0145 0.0000 0.0000 0.0000 0.0000
0.100000 13 0.0089 0.0089 0.0000 0.0000 0.0000 0.0000
0.100000 14 0.0086 0.0086 0.0000 0.0000 0.0000 0.0000
0.100000 15 0.0000 0.0000 0.0444 0.0444 0.0000 0.0000
0.100000 16 0.0000 0.0000 0.0179 0.0179 0.0000 0.0000
0.100000 17 0.0000 0.0000 0.0019 0.0019 0.0000 0.0000
0.100000 18 0.0000 0.0000 0.0000 0.0000 0.0474 0.0474
0.100000 19 0.0000 0.0000 0.0000 0.0000 -0.0432 -0.0432
0.100000 20 0.0000 0.0000 0.0000 0.0000 -0.0418 -0.0418
0.100000 21 0.0000 0.0000 0.0000 0.0000 0.0156 0.0156
0.100000 22 0.0000 0.0000 0.0000 0.0000 -0.0204 -0.0204
0.100000 23 0.0000 0.0000 0.0000 0.0000 -0.0063 -0.0063
0.100000 24 -0.0224 -0.0224 -0.1009 -0.1009 -0.1092 -0.1092
0.100000 25 -0.0137 -0.0137 -0.0406 -0.0406 0.1110 0.1110
0.100000 26 -0.0133 -0.0133 -0.0044 -0.0044 0.0822 0.0822
0.100000 27 -0.0137 -0.0137 -0.0406 -0.0406 0.1110 0.1110
0.100000 28 -0.0084 -0.0084 -0.0164 -0.0164 -0.1162 -0.1162
0.100000 29 -0.0082 -0.0082 -0.0018 -0.0018 -0.0795 -0.0795
0.100000 30 -0.0133 -0.0133 -0.0044 -0.0044 0.0822 0.0822
0.100000 31 -0.0082 -0.0082 -0.0018 -0.0018 -0.0795 -0.0795
0.100000 32 -0.0079 -0.0079 -0.0002 -0.0002 -0.0668 -0.0668
0.150000 0 -0.0145 -0.0145 0.0000 0.0000 0.0000 0.0000
0.150000 1 -0.0093 -0.0093 0.0000 0.0000 0.0000 0.0000
0.150000 2 -0.0085 -0.0085 0.0000 0.0000 0.0000 0.0000
0.150000 3 0.0000 0.0000 -0.0391 -0.0391 0.0000 0.0000
0.150000 4 0.0000 0.0000 -0.0160 -0.0160 0.0000 0.0000
0.150000 5 0.0000 0.0000 -0.0011 -0.0011 0.0000 0.0000
0.150000 6 0.0000 0.0000 0.0000 0.0000 -0.0454 -0.0454
0.150000 7 0.0000 0.0000 0.0000 0.0000 0.0433 0.0433
0.150000 8 0.0000 0.0000 0.0000 0.0000 0.0408 0.0408
0.150000 9 0.0000 0.0000 0.0000 0.0000 -0.0154 -0.0154
0.150000 10 0.0000 0.0000 0.0000 0.0000 0.0200 0.0200
0.150000 11 0.0000 0.0000 0.0000 0.0000 0.0065 0.0065
0.150000 12 0.0145 0.0145 0.0000 0.0000 0.0000 0.0000
0.150000 13 0.0093 0.0093 0.0000 0.0000 0.0000 0.0000
0.150000 14 0.0085 0.0085 0.0000 0.0000 0.0000 0.0000
0.150000 15 0.0000 0.0000 0.0391 0.0391 0.0000 0.0000
0.150000 16 0.0000 0.0000 0.0160 0.0160 0.0000 0.0000
0.150000 17 0.0000 0.0000 0.0011 0.0011 0.0000 0.0000
0.150000 18 0.0000 0.0000 0.0000 0.0000 0.0454 0.0454
0.150000 19 0.0000 0.0000 0.0000 0.0000 -0.0433 -0.0433
0.150000 20 0.0000 0.0000 0.0000 0.0000 -0.0408 -0.0408
0.150000 21 0.0000 0.0000 0.0000 0.0000 0.0154 0.0154
0.150000 22 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.0200
0.150000 23 0.0000 0.0000 0.0000 0.0000 -0.0065 -0.0065
0.150000 24 -0.0222 -0.0222 -0.0863 -0.0863 -0.1031 -0.1031
0.150000 25 -0.0143 -0.0143 -0.0354 -0.0354 0.1083 0.1083
0.150000 26 -0.0131 -0.0131 -0.0025 -0.0025 0.0790 0.0790
0.150000 27 -0.0143 -0.0143 -0.0354 -0.0354 0.1083 0.1083
0.150000 28 -0.0092 -0.0092 -0.0145 -0.0145 -0.1162 -0.1162
0.150000 29 -0.0084 -0.0084 -0.0010 -0.0010 -0.0796 -0.0796
0.150000 30 -0.0131 -0.0131 -0.0025 -0.0025 0.0790 0.0790
0.150000 31 -0.0084 -0.0084 -0.0010 -0.0010 -0.0796 -0.0796
0.150000 32 -0.0077 -0.0077 -0.0001 -0.0001 -0.0653 -0.0653
0.200000 0 -0.0145 -0.0145 0.0000 0.0000 0.0000 0.0000
0.200000 1 -0.0094 -0.0094 0.0000 0.0000 0.0000 0.0000
0.200000 2 -0.0084 -0.0084 0.0000 0.0000 0.0000 0.0000
0.200000 3 0.0000 0.0000 -0.0347 -0.0347 0.0000 0.0000
0.200000 4 0.0000 0.0000 -0.0142 -0.0142 0.0000 0.0000
0.200000 5 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000
0.200000 6 0.0000 0.0000 0.0000 0.0000 -0.0436 -0.0436
0.200000 7 0.0000 0.0000 0.0000 0.0000 0.0442 0.0442
0.200000 8 0.0000 0.0000 0.0000 0.0000 0.0415 0.0415
0.200000 9 0.0000 0.0000 0.0000 0.0000 -0.0173 -0.0173
0.200000 10 0.0000 0.0000 0.0000 0.0000 0.0230 0.0230
0.200000 11 0.0000 0.0000 0.0000 0.0000 0.0081 0.0081
0.200000 12 0.0145 0.0145 0.0000 0.0000 0.0000 0.0000
0.200000 13 0.0094 0.0094 0.0000 0.0000 0.0000 0.0000
0.200000 14 0.0084 0.0084 0.0000 0.0000 0.0000 0.0000
0.200000 15 0.0000 0.0000 0.0347 0.0347 0.0000 0.0000
0.200000 16 0.0000 0.0000 0.0142 0.0142 0.0000 0.0000
0.200000 17 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.200000 18 0.0000 0.0000 0.0000 0.0000 0.0436 0.0436
0.200000 19 0.0000 0.0000 0.0000 0.0000 -0.0442 -0.0442
0.200000 20 0.0000 0.0000 0.0000 0.0000 -0.0415 -0.0415
0.200000 21 0.0000 0.0000 0.0000 0.0000 0.0173 0.0173
0.200000 22 0.0000 0.0000 0.0000 0.0000 -0.0230 -0.0230
0.200000 23 0.0000 0.0000 0.0000 0.0000 -0.0081 -0.0081
0.200000 24 -0.0223 -0.0223 -0.0748 -0.0748 -0.1011 -0.1011
0.200000 25 -0.0145 -0.0145 -0.0306 -0.0306 0.1125 0.1125
0.200000 26 -0.0129 -0.0129 -0.0001 -0.0001 0.0812 0.0812
0.200000 27 -0.0145 -0.0145 -0.0306 -0.0306 0.1125 0.1125
0.200000 28 -0.0094 -0.0094 -0.0125 -0.0125 -0.1275 -0.1275
0.200000 29 -0.0084 -0.0084 -0.0000 -0.0000 -0.0870 -0.0870
0.200000 30 -0.0129 -0.0129 -0.0001 -0.0001 0.0812 0.0812
0.200000 31 -0.0084 -0.0084 -0.0000 -0.0000 -0.0870 -0.0870
0.200000 32 -0.0074 -0.0074 -0.0000 -0.0000 -0.0703 -0.0703
regtest/basic/rt29/plumed.dat 0 → 100644
+ 28
− 0
View file @ 4bdb51e3
PRE ...
INEPT=8
TAUC=4
OMEGA=700
SPINLABEL=108
GROUPA1=1
GROUPA2=10
GROUPA3=20,21
RTWO=0.02
LABEL=prova
... PRE
PRE ...
INEPT=8
TAUC=4
OMEGA=700
SPINLABEL=108
GROUPA1=1
GROUPA2=10
GROUPA3=20,21
RTWO=0.02
LABEL=provan
NUMERICAL_DERIVATIVES
... PRE
DUMPDERIVATIVES ARG=prova.pre_0,provan.pre_0,prova.pre_1,provan.pre_1,prova.pre_2,provan.pre_2 STRIDE=1 FILE=deriv FMT=%8.4f
PRINT ARG=prova.pre_0,prova.pre_1,prova.pre_2 FILE=COLVAR STRIDE=1
regtest/basic/rt29/trajectory.xyz 0 → 100644
+ 550
− 0
View file @ 4bdb51e3
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