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Commit 0b7b9e1f authored by Benjamin Pampel's avatar Benjamin Pampel Committed by Giovanni Bussi
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Regtest for ves_md_linearexpansion with shifted periodic potential

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regtest/ves/rt-md_le-1d-fourier-shifted/Makefile 0 → 100644
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View file @ 0b7b9e1f
include ../../scripts/test.make
regtest/ves/rt-md_le-1d-fourier-shifted/colvar.data.reference 0 → 100644
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#! FIELDS time p.x ene
0.000000 6.2000 7.2088
0.005000 6.2023 7.1585
0.010000 6.2018 7.1681
0.015000 6.1989 7.2324
0.020000 6.1971 7.2731
0.025000 6.1974 7.2660
0.030000 6.1971 7.2740
0.035000 6.1980 7.2536
0.040000 6.1969 7.2777
0.045000 6.1963 7.2901
0.050000 6.1956 7.3068
0.055000 6.1959 7.3007
0.060000 6.1961 7.2962
0.065000 6.1985 7.2413
0.070000 6.2039 7.1224
0.075000 6.2102 6.9836
0.080000 6.2171 6.8344
0.085000 6.2232 6.7024
0.090000 6.2309 6.5380
0.095000 6.2374 6.4026
0.100000 6.2465 6.2126
0.105000 6.2543 6.0516
0.110000 6.2650 5.8347
0.115000 6.2750 5.6365
0.120000 0.0049 5.3809
0.125000 0.0171 5.1490
0.130000 0.0306 4.8984
0.135000 0.0441 4.6532
0.140000 0.0597 4.3784
0.145000 0.0753 4.1129
0.150000 0.0930 3.8235
0.155000 0.1114 3.5340
0.160000 0.1333 3.2067
0.165000 0.1546 2.9062
0.170000 0.1763 2.6177
0.175000 0.1977 2.3510
0.180000 0.2216 2.0741
0.185000 0.2436 1.8377
0.190000 0.2638 1.6367
0.195000 0.2814 1.4747
0.200000 0.2977 1.3341
0.205000 0.3144 1.2001
0.210000 0.3293 1.0891
0.215000 0.3424 0.9983
0.220000 0.3573 0.9026
0.225000 0.3721 0.8148
0.230000 0.3878 0.7295
0.235000 0.4030 0.6548
0.240000 0.4175 0.5907
0.245000 0.4301 0.5406
0.250000 0.4431 0.4940
0.255000 0.4563 0.4518
0.260000 0.4689 0.4167
0.265000 0.4820 0.3850
0.270000 0.4950 0.3582
0.275000 0.5069 0.3378
0.280000 0.5179 0.3224
0.285000 0.5274 0.3117
0.290000 0.5391 0.3016
0.295000 0.5499 0.2953
0.300000 0.5610 0.2918
0.305000 0.5731 0.2911
0.310000 0.5824 0.2929
0.315000 0.5951 0.2984
0.320000 0.6057 0.3055
0.325000 0.6125 0.3112
0.330000 0.6190 0.3176
0.335000 0.6232 0.3222
0.340000 0.6280 0.3278
0.345000 0.6310 0.3314
0.350000 0.6345 0.3360
0.355000 0.6397 0.3430
0.360000 0.6443 0.3498
0.365000 0.6506 0.3595
0.370000 0.6583 0.3722
0.375000 0.6617 0.3782
0.380000 0.6644 0.3831
0.385000 0.6677 0.3892
0.390000 0.6693 0.3922
0.395000 0.6709 0.3952
0.400000 0.6718 0.3969
0.405000 0.6727 0.3988
0.410000 0.6712 0.3958
0.415000 0.6694 0.3925
0.420000 0.6678 0.3893
0.425000 0.6674 0.3886
0.430000 0.6650 0.3841
0.435000 0.6625 0.3797
0.440000 0.6585 0.3727
0.445000 0.6544 0.3657
0.450000 0.6499 0.3584
0.455000 0.6439 0.3491
0.460000 0.6372 0.3396
0.465000 0.6309 0.3313
0.470000 0.6244 0.3235
0.475000 0.6191 0.3177
0.480000 0.6146 0.3133
0.485000 0.6104 0.3094
0.490000 0.6058 0.3056
0.495000 0.6028 0.3033
0.500000 0.5990 0.3007
regtest/ves/rt-md_le-1d-fourier-shifted/config 0 → 100644
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plumed_modules=ves
type=plumed
arg="ves_md_linearexpansion input"
regtest/ves/rt-md_le-1d-fourier-shifted/histogram.data.reference 0 → 100644
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#! FIELDS dim1 potential.bias
#! SET min_dim1 0
#! SET max_dim1 2*pi
#! SET nbins_dim1 301
#! SET periodic_dim1 false
0.000000000 0.000043626
0.020943951 0.000130092
0.041887902 0.000190958
0.062831853 0.000275868
0.083775804 0.000392125
0.104719755 0.000548296
0.125663706 0.000754057
0.146607657 0.001019859
0.167551608 0.001356419
0.188495559 0.001774004
0.209439510 0.002281557
0.230383461 0.002885698
0.251327412 0.003589704
0.272271363 0.004392553
0.293215314 0.005288171
0.314159265 0.006264993
0.335103216 0.007305916
0.356047167 0.008388730
0.376991118 0.009487007
0.397935069 0.010571409
0.418879020 0.011611313
0.439822972 0.012576596
0.460766923 0.013439438
0.481710874 0.014175938
0.502654825 0.014767442
0.523598776 0.015201425
0.544542727 0.015471923
0.565486678 0.015579459
0.586430629 0.015530556
0.607374580 0.015336886
0.628318531 0.015014184
0.649262482 0.014581035
0.670206433 0.014057655
0.691150384 0.013464744
0.712094335 0.012822501
0.733038286 0.012149830
0.753982237 0.011463767
0.774926188 0.010779117
0.795870139 0.010108281
0.816814090 0.009461245
0.837758041 0.008845705
0.858701992 0.008267263
0.879645943 0.007729697
0.900589894 0.007235244
0.921533845 0.006784894
0.942477796 0.006378671
0.963421747 0.006015885
0.984365698 0.005695362
1.005309649 0.005415634
1.026253600 0.005175101
1.047197551 0.004972162
1.068141502 0.004805322
1.089085453 0.004673274
1.110029404 0.004574963
1.130973355 0.004509642
1.151917306 0.004476907
1.172861257 0.004476730
1.193805208 0.004509489
1.214749159 0.004575981
1.235693110 0.004677444
1.256637061 0.004815565
1.277581012 0.004992478
1.298524963 0.005210763
1.319468915 0.005473416
1.340412866 0.005783809
1.361356817 0.006145615
1.382300768 0.006562697
1.403244719 0.007038954
1.424188670 0.007578104
1.445132621 0.008183402
1.466076572 0.008857283
1.487020523 0.009600922
1.507964474 0.010413719
1.528908425 0.011292718
1.549852376 0.012231987
1.570796327 0.013222002
1.591740278 0.014249083
1.612684229 0.015294985
1.633628180 0.016336695
1.654572131 0.017346571
1.675516082 0.018292882
1.696460033 0.019140838
1.717403984 0.019854119
1.738347935 0.020396884
1.759291886 0.020736152
1.780235837 0.020844377
1.801179788 0.020701960
1.822123739 0.020299431
1.843067690 0.019638991
1.864011641 0.018735163
1.884955592 0.017614406
1.905899543 0.016313636
1.926843494 0.014877782
1.947787445 0.013356615
1.968731396 0.011801208
1.989675347 0.010260416
2.010619298 0.008777787
2.031563249 0.007389183
2.052507200 0.006121327
2.073451151 0.004991326
2.094395102 0.004007071
2.115339053 0.003168359
2.136283004 0.002468471
2.157226955 0.001895973
2.178170906 0.001436493
2.199114858 0.001074310
2.220058809 0.000793647
2.241002760 0.000579618
2.261946711 0.000418835
2.282890662 0.000299725
2.303834613 0.000212617
2.324778564 0.000149659
2.345722515 0.000104636
2.366666466 0.000072745
2.387610417 0.000050344
2.408554368 0.000034720
2.429498319 0.000023890
2.450442270 0.000016418
2.471386221 0.000011282
2.492330172 0.000007762
2.513274123 0.000005352
2.534218074 0.000003702
2.555162025 0.000002572
2.576105976 0.000001797
2.597049927 0.000001264
2.617993878 0.000000896
2.638937829 0.000000640
2.659881780 0.000000462
2.680825731 0.000000337
2.701769682 0.000000248
2.722713633 0.000000185
2.743657584 0.000000140
2.764601535 0.000000107
2.785545486 0.000000083
2.806489437 0.000000066
2.827433388 0.000000053
2.848377339 0.000000043
2.869321290 0.000000035
2.890265241 0.000000030
2.911209192 0.000000025
2.932153143 0.000000022
2.953097094 0.000000020
2.974041045 0.000000018
2.994984996 0.000000016
3.015928947 0.000000015
3.036872898 0.000000014
3.057816849 0.000000014
3.078760801 0.000000014
3.099704752 0.000000014
3.120648703 0.000000014
3.141592654 0.000000015
3.162536605 0.000000016
3.183480556 0.000000017
3.204424507 0.000000019
3.225368458 0.000000021
3.246312409 0.000000024
3.267256360 0.000000027
3.288200311 0.000000032
3.309144262 0.000000038
3.330088213 0.000000046
3.351032164 0.000000056
3.371976115 0.000000070
3.392920066 0.000000089
3.413864017 0.000000114
3.434807968 0.000000148
3.455751919 0.000000194
3.476695870 0.000000257
3.497639821 0.000000345
3.518583772 0.000000467
3.539527723 0.000000639
3.560471674 0.000000881
3.581415625 0.000001223
3.602359576 0.000001710
3.623303527 0.000002403
3.644247478 0.000003391
3.665191429 0.000004803
3.686135380 0.000006819
3.707079331 0.000009692
3.728023282 0.000013776
3.748967233 0.000019557
3.769911184 0.000027697
3.790855135 0.000039080
3.811799086 0.000054864
3.832743037 0.000076536
3.853686988 0.000105950
3.874630939 0.000145341
3.895574890 0.000197304
3.916518841 0.000264690
3.937462792 0.000350417
3.958406744 0.000457170
3.979350695 0.000586971
4.000294646 0.000740646
4.021238597 0.000917232
4.042182548 0.001113411
4.063126499 0.001323089
4.084070450 0.001537270
4.105014401 0.001744343
4.125958352 0.001930873
4.146902303 0.002082885
4.167846254 0.002187506
4.188790205 0.002234725
4.209734156 0.002218951
4.230678107 0.002140031
4.251622058 0.002003484
4.272566009 0.001819858
4.293509960 0.001603309
4.314453911 0.001369680
4.335397862 0.001134466
4.356341813 0.000911041
4.377285764 0.000709447
4.398229715 0.000535865
4.419173666 0.000392756
4.440117617 0.000279485
4.461061568 0.000193223
4.482005519 0.000129891
4.502949470 0.000084984
4.523893421 0.000054175
4.544837372 0.000033689
4.565781323 0.000020464
4.586725274 0.000012160
4.607669225 0.000007080
4.628613176 0.000004046
4.649557127 0.000002273
4.670501078 0.000001258
4.691445029 0.000000687
4.712388980 0.000000371
4.733332931 0.000000199
4.754276882 0.000000106
4.775220833 0.000000056
4.796164784 0.000000030
4.817108736 0.000000016
4.838052687 0.000000008
4.858996638 0.000000004
4.879940589 0.000000002
4.900884540 0.000000001
4.921828491 0.000000001
4.942772442 0.000000000
4.963716393 0.000000000
4.984660344 0.000000000
5.005604295 0.000000000
5.026548246 0.000000000
5.047492197 0.000000000
5.068436148 0.000000000
5.089380099 0.000000000
5.110324050 0.000000000
5.131268001 0.000000000
5.152211952 0.000000000
5.173155903 0.000000000
5.194099854 0.000000000
5.215043805 0.000000000
5.235987756 0.000000000
5.256931707 0.000000000
5.277875658 0.000000000
5.298819609 0.000000000
5.319763560 0.000000000
5.340707511 0.000000000
5.361651462 0.000000000
5.382595413 0.000000000
5.403539364 0.000000000
5.424483315 0.000000000
5.445427266 0.000000000
5.466371217 0.000000000
5.487315168 0.000000000
5.508259119 0.000000000
5.529203070 0.000000000
5.550147021 0.000000000
5.571090972 0.000000000
5.592034923 0.000000000
5.612978874 0.000000000
5.633922825 0.000000000
5.654866776 0.000000000
5.675810727 0.000000000
5.696754679 0.000000000
5.717698630 0.000000000
5.738642581 0.000000000
5.759586532 0.000000000
5.780530483 0.000000000
5.801474434 0.000000001
5.822418385 0.000000001
5.843362336 0.000000002
5.864306287 0.000000003
5.885250238 0.000000005
5.906194189 0.000000009
5.927138140 0.000000016
5.948082091 0.000000028
5.969026042 0.000000049
5.989969993 0.000000086
6.010913944 0.000000150
6.031857895 0.000000259
6.052801846 0.000000445
6.073745797 0.000000759
6.094689748 0.000001284
6.115633699 0.000002153
6.136577650 0.000003572
6.157521601 0.000005862
6.178465552 0.000009506
6.199409503 0.000015225
6.220353454 0.000024062
6.241297405 0.000037507
6.262241356 0.000057632
6.283185307 0.000043626
regtest/ves/rt-md_le-1d-fourier-shifted/input 0 → 100644
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nstep 100
tstep 0.005
temperature 1.0
friction 10.0
random_seed 4525
plumed_input plumed.dat
dimension 1
replicas 1
basis_functions_1 BF_FOURIER ORDER=5 MINIMUM=0 MAXIMUM=2*pi
input_coeffs pot_coeffs_input.data
output_coeffs pot_coeffs_output.data
output_coeffs_fmt %22.8e
# kJ/mol to kBT units
coeffs_prefactor -0.400906
initial_position +6.20
output_potential potential.data
output_potential_grid 300
output_histogram histogram.data
regtest/ves/rt-md_le-1d-fourier-shifted/plumed.dat 0 → 100644
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# vim:ft=plumed
p: POSITION ATOM=1
ene: ENERGY
PRINT ARG=p.x,ene FILE=colvar.data FMT=%8.4f
regtest/ves/rt-md_le-1d-fourier-shifted/pot_coeffs_input.data 0 → 100644
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#! FIELDS idx_dim1 pot.coeffs index
#! SET type LinearBasisSet
#! SET ndimensions 1
#! SET ncoeffs_total 11
#! SET shape_dim1 11
0 0.0000000000000000e+00 0
1 9.0355968389791552e-01 1
2 -1.5970689135518231e+01 2
3 -5.1418713699206977e+00 3
4 1.4903517798869816e+01 4
5 -1.2410701017001905e+01 5
6 -2.4757806751075551e+00 6
7 8.4265681056971964e-01 7
8 -6.4965765663978181e-01 8
9 6.7566207294008429e-01 9
10 4.2342979107752732e-01 10
#!-------------------
regtest/ves/rt-md_le-1d-fourier-shifted/pot_coeffs_output.data.reference 0 → 100644
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#! FIELDS idx_dim1 pot.coeffs index description
#! SET type LinearBasisSet
#! SET ndimensions 1
#! SET ncoeffs_total 11
#! SET shape_dim1 11
0 8.09486947e+00 0 1
1 -3.62242499e-01 1 cos(1*s)
2 6.40274510e+00 2 sin(1*s)
3 2.06140708e+00 3 cos(2*s)
4 -5.97490971e+00 4 sin(2*s)
5 4.97552450e+00 5 cos(3*s)
6 9.92555327e-01 6 sin(3*s)
7 -3.37826171e-01 7 cos(4*s)
8 2.60451652e-01 8 sin(4*s)
9 -2.70876979e-01 9 cos(5*s)
10 -1.69755544e-01 10 sin(5*s)
#!-------------------
regtest/ves/rt-md_le-1d-fourier-shifted/potential.data.reference 0 → 100644
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#! FIELDS dim1 potential.bias
#! SET min_dim1 0
#! SET max_dim1 2*pi
#! SET nbins_dim1 301
#! SET periodic_dim1 false
0.000000000 5.476045358
0.020943951 5.076599709
0.041887902 4.692785550
0.062831853 4.324918003
0.083775804 3.973259963
0.104719755 3.638023594
0.125663706 3.319371822
0.146607657 3.017419793
0.167551608 2.732236286
0.188495559 2.463845073
0.209439510 2.212226211
0.230383461 1.977317263
0.251327412 1.759014444
0.272271363 1.557173697
0.293215314 1.371611693
0.314159265 1.202106771
0.335103216 1.048399816
0.356047167 0.910195091
0.376991118 0.787161044
0.397935069 0.678931083
0.418879020 0.585104359
0.439822972 0.505246558
0.460766923 0.438890728
0.481710874 0.385538163
0.502654825 0.344659349
0.523598776 0.315695010
0.544542727 0.298057260
0.565486678 0.291130879
0.586430629 0.294274745
0.607374580 0.306823412
0.628318531 0.328088865
0.649262482 0.357362471
0.670206433 0.393917104
0.691150384 0.437009487
0.712094335 0.485882729
0.733038286 0.539769070
0.753982237 0.597892824
0.774926188 0.659473529
0.795870139 0.723729273
0.816814090 0.789880201
0.837758041 0.857152191
0.858701992 0.924780659
0.879645943 0.992014501
0.900589894 1.058120118
0.921533845 1.122385527
0.942477796 1.184124507
0.963421747 1.242680753
0.984365698 1.297432021
1.005309649 1.347794204
1.026253600 1.393225323
1.047197551 1.433229394
1.068141502 1.467360122
1.089085453 1.495224403
1.110029404 1.516485582
1.130973355 1.530866440
1.151917306 1.538151880
1.172861257 1.538191267
1.193805208 1.530900401
1.214749159 1.516263091
1.235693110 1.494332312
1.256637061 1.465230909
1.277581012 1.429151845
1.298524963 1.386357964
1.319468915 1.337181267
1.340412866 1.282021696
1.361356817 1.221345411
1.382300768 1.155682576
1.403244719 1.085624648
1.424188670 1.011821191
1.445132621 0.934976221
1.466076572 0.855844106
1.487020523 0.775225040
1.507964474 0.693960134
1.528908425 0.612926125
1.549852376 0.533029779
1.570796327 0.455201988
1.591740278 0.380391630
1.612684229 0.309559220
1.633628180 0.243670412
1.654572131 0.183689388
1.675516082 0.130572190
1.696460033 0.085260046
1.717403984 0.048672744
1.738347935 0.021702095
1.759291886 0.005205548
1.780235837 0.000000000
1.801179788 0.006855853
1.822123739 0.026491360
1.843067690 0.059567307
1.864011641 0.106682075
1.884955592 0.168367120
1.905899543 0.245082897
1.926843494 0.337215269
1.947787445 0.445072431
1.968731396 0.568882357
1.989675347 0.708790800
2.010619298 0.864859854
2.031563249 1.037067089
2.052507200 1.225305259
2.073451151 1.429382582
2.094395102 1.649023590
2.115339053 1.883870530
2.136283004 2.133485311
2.157226955 2.397351962
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