Skip to content
Snippets Groups Projects
Commit ba327c56 authored by carlocamilloni's avatar carlocamilloni
Browse files

two new regtests for drift, I think they could be usefull for fix-241

parent bbab4b85
No related branches found
No related tags found
No related merge requests found
Expand all Hide whitespace changes
Inline Side-by-side
Showing
with 27785 additions and 0 deletions
regtest/basic/rt-drift/Makefile → regtest/basic/rt-drift-1/Makefile
+ 0
− 0
View file @ ba327c56
File moved
regtest/basic/rt-drift/config → regtest/basic/rt-drift-1/config
+ 0
− 0
View file @ ba327c56
File moved
regtest/basic/rt-drift/in → regtest/basic/rt-drift-1/in
+ 0
− 0
View file @ ba327c56
File moved
regtest/basic/rt-drift-2/COLVAR.reference 0 → 100644
+ 51
− 0
View file @ ba327c56
#! FIELDS time d @1.bias @1.force2
0.005000 1.185 23.862 477.230
0.010000 1.180 23.769 475.385
0.015000 1.176 23.671 473.415
0.020000 1.170 23.547 470.937
0.025000 1.163 23.392 467.838
0.030000 1.155 23.214 464.284
0.035000 1.145 23.003 460.069
0.040000 1.134 22.771 455.426
0.045000 1.123 22.532 450.638
0.050000 1.111 22.281 445.621
0.055000 1.099 22.028 440.558
0.060000 1.086 21.749 434.987
0.065000 1.071 21.435 428.705
0.070000 1.054 21.102 422.044
0.075000 1.037 20.755 415.104
0.080000 1.019 20.390 407.807
0.085000 1.003 20.055 401.102
0.090000 0.986 19.718 394.352
0.095000 0.970 19.403 388.067
0.100000 0.955 19.109 382.183
0.105000 0.942 18.852 377.048
0.110000 0.932 18.665 373.304
0.115000 0.925 18.529 370.574
0.120000 0.922 18.474 369.489
0.125000 0.923 18.494 369.885
0.130000 0.928 18.580 371.603
0.135000 0.936 18.734 374.683
0.140000 0.947 18.946 378.919
0.145000 0.959 19.185 383.702
0.150000 0.973 19.462 389.241
0.155000 0.988 19.752 395.043
0.160000 1.004 20.077 401.530
0.165000 1.021 20.412 408.248
0.170000 1.038 20.760 415.197
0.175000 1.053 21.081 421.625
0.180000 1.068 21.390 427.794
0.185000 1.082 21.665 433.297
0.190000 1.094 21.922 438.430
0.195000 1.106 22.174 443.477
0.200000 1.116 22.385 447.710
0.205000 1.124 22.551 451.021
0.210000 1.130 22.690 453.809
0.215000 1.136 22.805 456.094
0.220000 1.140 22.890 457.792
0.225000 1.143 22.966 459.321
0.230000 1.145 23.011 460.228
0.235000 1.146 23.019 460.390
0.240000 1.144 22.992 459.842
0.245000 1.142 22.951 459.024
0.250000 1.140 22.903 458.065
regtest/basic/rt-drift-2/Makefile 0 → 100644
+ 1
− 0
View file @ ba327c56
include ../../scripts/test.make
regtest/basic/rt-drift-2/config 0 → 100644
+ 5
− 0
View file @ ba327c56
mpiprocs=4
type=driver
# this is to test a different name
arg="--plumed plumed.dat --timestep=0.005 --initial-step=1 --ixyz trajectory.xyz --dump-forces ff --pdb test.pdb --debug-dd"
regtest/basic/rt-drift-2/eff.reference 0 → 100644
+ 51
− 0
View file @ ba327c56
#! FIELDS time effective-energy
0.005000 0.000000
0.010000 -0.000000
0.015000 -0.000000
0.020000 -0.000000
0.025000 -0.000000
0.030000 -0.000001
0.035000 -0.000001
0.040000 -0.000001
0.045000 -0.000001
0.050000 -0.000001
0.055000 -0.000001
0.060000 -0.000001
0.065000 -0.000001
0.070000 -0.000001
0.075000 -0.000001
0.080000 -0.000002
0.085000 -0.000002
0.090000 -0.000002
0.095000 -0.000002
0.100000 -0.000003
0.105000 -0.000004
0.110000 -0.000005
0.115000 -0.000006
0.120000 -0.000006
0.125000 -0.000006
0.130000 -0.000005
0.135000 -0.000004
0.140000 -0.000002
0.145000 -0.000000
0.150000 0.000002
0.155000 0.000005
0.160000 0.000008
0.165000 0.000011
0.170000 0.000013
0.175000 0.000015
0.180000 0.000017
0.185000 0.000018
0.190000 0.000020
0.195000 0.000021
0.200000 0.000022
0.205000 0.000023
0.210000 0.000024
0.215000 0.000025
0.220000 0.000025
0.225000 0.000026
0.230000 0.000026
0.235000 0.000026
0.240000 0.000026
0.245000 0.000026
0.250000 0.000025
regtest/basic/rt-drift-2/ff.0.reference 0 → 100644
+ 5500
− 0
View file @ ba327c56
This diff is collapsed.
regtest/basic/rt-drift-2/ff.1.reference 0 → 100644
+ 5500
− 0
View file @ ba327c56
This diff is collapsed.
regtest/basic/rt-drift-2/ff.2.reference 0 → 100644
+ 5500
− 0
View file @ ba327c56
This diff is collapsed.
regtest/basic/rt-drift-2/ff.3.reference 0 → 100644
+ 5500
− 0
View file @ ba327c56
This diff is collapsed.
regtest/basic/rt-drift-2/plumed.dat 0 → 100644
+ 18
− 0
View file @ ba327c56
d: DISTANCE ATOMS=1,10
RESTRAINT ...
ARG=d
KAPPA=10.
AT=-1
...
EFFECTIVE_ENERGY_DRIFT PRINT_STRIDE=1 FILE=eff
PRINT ...
STRIDE=1
ARG=*
FILE=COLVAR FMT=%6.3f
... PRINT
ENDPLUMED
regtest/basic/rt-drift-2/test.pdb 0 → 100644
+ 108
− 0
View file @ ba327c56
ATOM 1 Ar 0.000 0.000 0.000 1.00 1.00
ATOM 2 Ar 0.000 0.000 0.000 2.00 0.00
ATOM 3 Ar 0.000 0.000 0.000 3.00 1.00
ATOM 4 Ar 0.000 0.000 0.000 2.00 0.00
ATOM 5 Ar 0.000 0.000 0.000 1.00 1.00
ATOM 6 Ar 0.000 0.000 0.000 2.00 0.00
ATOM 7 Ar 0.000 0.000 0.000 3.00 1.00
ATOM 8 Ar 0.000 0.000 0.000 2.00 0.00
ATOM 9 Ar 0.000 0.000 0.000 1.00 10.00
ATOM 10 Ar 0.000 0.000 0.000 2.00 0.00
ATOM 11 Ar 0.000 0.000 0.000 3.00 20.00
ATOM 12 Ar 0.000 0.000 0.000 1.00 1.00
ATOM 13 Ar 0.000 0.000 0.000 1.00 1.00
ATOM 14 Ar 0.000 0.000 0.000 1.00 1.00
ATOM 15 Ar 0.000 0.000 0.000 1.00 1.00
ATOM 16 Ar 0.000 0.000 0.000 1.00 1.00
ATOM 17 Ar 0.000 0.000 0.000 1.00 1.00
ATOM 18 Ar 0.000 0.000 0.000 1.00 1.00
ATOM 19 Ar 0.000 0.000 0.000 1.00 1.00
ATOM 20 Ar 0.000 0.000 0.000 1.00 1.00
ATOM 21 Ar 0.000 0.000 0.000 1.00 1.00
ATOM 22 Ar 0.000 0.000 0.000 1.00 1.00
ATOM 23 Ar 0.000 0.000 0.000 1.00 1.00
ATOM 24 Ar 0.000 0.000 0.000 1.00 1.00
ATOM 25 Ar 0.000 0.000 0.000 1.00 1.00
ATOM 26 Ar 0.000 0.000 0.000 1.00 1.00
ATOM 27 Ar 0.000 0.000 0.000 1.00 1.00
ATOM 28 Ar 0.000 0.000 0.000 1.00 1.00
ATOM 29 Ar 0.000 0.000 0.000 1.00 1.00
ATOM 30 Ar 0.000 0.000 0.000 1.00 1.00
ATOM 31 Ar 0.000 0.000 0.000 1.00 1.00
ATOM 32 Ar 0.000 0.000 0.000 1.00 1.00
ATOM 33 Ar 0.000 0.000 0.000 1.00 1.00
ATOM 34 Ar 0.000 0.000 0.000 1.00 1.00
ATOM 35 Ar 0.000 0.000 0.000 1.00 1.00
ATOM 36 Ar 0.000 0.000 0.000 1.00 1.00
ATOM 37 Ar 0.000 0.000 0.000 1.00 1.00
ATOM 38 Ar 0.000 0.000 0.000 1.00 1.00
ATOM 39 Ar 0.000 0.000 0.000 1.00 1.00
ATOM 40 Ar 0.000 0.000 0.000 1.00 1.00
ATOM 41 Ar 0.000 0.000 0.000 1.00 1.00
ATOM 42 Ar 0.000 0.000 0.000 1.00 1.00
ATOM 43 Ar 0.000 0.000 0.000 1.00 1.00
ATOM 44 Ar 0.000 0.000 0.000 1.00 1.00
ATOM 45 Ar 0.000 0.000 0.000 1.00 1.00
ATOM 46 Ar 0.000 0.000 0.000 1.00 1.00
ATOM 47 Ar 0.000 0.000 0.000 1.00 1.00
ATOM 48 Ar 0.000 0.000 0.000 1.00 1.00
ATOM 49 Ar 0.000 0.000 0.000 1.00 1.00
ATOM 50 Ar 0.000 0.000 0.000 1.00 1.00
ATOM 51 Ar 0.000 0.000 0.000 1.00 1.00
ATOM 52 Ar 0.000 0.000 0.000 1.00 1.00
ATOM 53 Ar 0.000 0.000 0.000 1.00 1.00
ATOM 54 Ar 0.000 0.000 0.000 1.00 1.00
ATOM 55 Ar 0.000 0.000 0.000 1.00 1.00
ATOM 56 Ar 0.000 0.000 0.000 1.00 1.00
ATOM 57 Ar 0.000 0.000 0.000 1.00 1.00
ATOM 58 Ar 0.000 0.000 0.000 1.00 1.00
ATOM 59 Ar 0.000 0.000 0.000 1.00 1.00
ATOM 60 Ar 0.000 0.000 0.000 1.00 1.00
ATOM 61 Ar 0.000 0.000 0.000 1.00 1.00
ATOM 62 Ar 0.000 0.000 0.000 1.00 1.00
ATOM 63 Ar 0.000 0.000 0.000 1.00 1.00
ATOM 64 Ar 0.000 0.000 0.000 1.00 1.00
ATOM 65 Ar 0.000 0.000 0.000 1.00 1.00
ATOM 66 Ar 0.000 0.000 0.000 1.00 1.00
ATOM 67 Ar 0.000 0.000 0.000 1.00 1.00
ATOM 68 Ar 0.000 0.000 0.000 1.00 1.00
ATOM 69 Ar 0.000 0.000 0.000 1.00 1.00
ATOM 70 Ar 0.000 0.000 0.000 1.00 1.00
ATOM 71 Ar 0.000 0.000 0.000 1.00 1.00
ATOM 72 Ar 0.000 0.000 0.000 1.00 1.00
ATOM 73 Ar 0.000 0.000 0.000 1.00 1.00
ATOM 74 Ar 0.000 0.000 0.000 1.00 1.00
ATOM 75 Ar 0.000 0.000 0.000 1.00 1.00
ATOM 76 Ar 0.000 0.000 0.000 1.00 1.00
ATOM 77 Ar 0.000 0.000 0.000 1.00 1.00
ATOM 78 Ar 0.000 0.000 0.000 1.00 1.00
ATOM 79 Ar 0.000 0.000 0.000 1.00 1.00
ATOM 80 Ar 0.000 0.000 0.000 1.00 1.00
ATOM 81 Ar 0.000 0.000 0.000 1.00 1.00
ATOM 82 Ar 0.000 0.000 0.000 1.00 1.00
ATOM 83 Ar 0.000 0.000 0.000 1.00 1.00
ATOM 84 Ar 0.000 0.000 0.000 1.00 1.00
ATOM 85 Ar 0.000 0.000 0.000 1.00 1.00
ATOM 86 Ar 0.000 0.000 0.000 1.00 1.00
ATOM 87 Ar 0.000 0.000 0.000 1.00 1.00
ATOM 88 Ar 0.000 0.000 0.000 1.00 1.00
ATOM 89 Ar 0.000 0.000 0.000 1.00 1.00
ATOM 90 Ar 0.000 0.000 0.000 1.00 1.00
ATOM 91 Ar 0.000 0.000 0.000 1.00 1.00
ATOM 92 Ar 0.000 0.000 0.000 1.00 1.00
ATOM 93 Ar 0.000 0.000 0.000 1.00 1.00
ATOM 94 Ar 0.000 0.000 0.000 1.00 1.00
ATOM 95 Ar 0.000 0.000 0.000 1.00 1.00
ATOM 96 Ar 0.000 0.000 0.000 1.00 1.00
ATOM 97 Ar 0.000 0.000 0.000 1.00 1.00
ATOM 98 Ar 0.000 0.000 0.000 1.00 1.00
ATOM 99 Ar 0.000 0.000 0.000 1.00 1.00
ATOM 100 Ar 0.000 0.000 0.000 1.00 1.00
ATOM 101 Ar 0.000 0.000 0.000 1.00 1.00
ATOM 102 Ar 0.000 0.000 0.000 1.00 1.00
ATOM 103 Ar 0.000 0.000 0.000 1.00 1.00
ATOM 104 Ar 0.000 0.000 0.000 1.00 1.00
ATOM 105 Ar 0.000 0.000 0.000 1.00 1.00
ATOM 106 Ar 0.000 0.000 0.000 1.00 1.00
ATOM 107 Ar 0.000 0.000 0.000 1.00 1.00
ATOM 108 Ar 0.000 0.000 0.000 1.00 10.00
regtest/basic/rt-drift-2/trajectory.xyz 0 → 100644
+ 5500
− 0
View file @ ba327c56
This diff is collapsed.
regtest/basic/rt-drift-3/COLVAR.reference 0 → 100644
+ 51
− 0
View file @ ba327c56
#! FIELDS time d @1.bias @1.force2
0.005000 1.185 23.862 477.230
0.010000 1.180 23.769 475.385
0.015000 1.176 23.671 473.415
0.020000 1.170 23.547 470.937
0.025000 1.163 23.392 467.838
0.030000 1.155 23.214 464.284
0.035000 1.145 23.003 460.069
0.040000 1.134 22.771 455.426
0.045000 1.123 22.532 450.638
0.050000 1.111 22.281 445.621
0.055000 1.099 22.028 440.558
0.060000 1.086 21.749 434.987
0.065000 1.071 21.435 428.705
0.070000 1.054 21.102 422.044
0.075000 1.037 20.755 415.104
0.080000 1.019 20.390 407.807
0.085000 1.003 20.055 401.102
0.090000 0.986 19.718 394.352
0.095000 0.970 19.403 388.067
0.100000 0.955 19.109 382.183
0.105000 0.942 18.852 377.048
0.110000 0.932 18.665 373.304
0.115000 0.925 18.529 370.574
0.120000 0.922 18.474 369.489
0.125000 0.923 18.494 369.885
0.130000 0.928 18.580 371.603
0.135000 0.936 18.734 374.683
0.140000 0.947 18.946 378.919
0.145000 0.959 19.185 383.702
0.150000 0.973 19.462 389.241
0.155000 0.988 19.752 395.043
0.160000 1.004 20.077 401.530
0.165000 1.021 20.412 408.248
0.170000 1.038 20.760 415.197
0.175000 1.053 21.081 421.625
0.180000 1.068 21.390 427.794
0.185000 1.082 21.665 433.297
0.190000 1.094 21.922 438.430
0.195000 1.106 22.174 443.477
0.200000 1.116 22.385 447.710
0.205000 1.124 22.551 451.021
0.210000 1.130 22.690 453.809
0.215000 1.136 22.805 456.094
0.220000 1.140 22.890 457.792
0.225000 1.143 22.966 459.321
0.230000 1.145 23.011 460.228
0.235000 1.146 23.019 460.390
0.240000 1.144 22.992 459.842
0.245000 1.142 22.951 459.024
0.250000 1.140 22.903 458.065
0% or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment