Skip to content
Snippets Groups Projects
Commit d8fd9bf6 authored by Giovanni Bussi's avatar Giovanni Bussi
Browse files

Merge branch 'v2.0'

parents 590579be b2b307e0
No related branches found
No related tags found
No related merge requests found
Expand all Hide whitespace changes
Inline Side-by-side
Showing
with 4051 additions and 0 deletions
regtest/basic/rt-mpi7/HILLS.0.reference 0 → 100644
+ 6
− 0
View file @ d8fd9bf6
#! FIELDS time d1 d2 sigma_d1 sigma_d2 height biasf
#! SET multivariate false
0.10 1.39 1.10 0.10 0.10 0.50 1.00
0.20 1.49 1.22 0.10 0.10 0.50 1.00
0.30 1.32 1.06 0.10 0.10 0.50 1.00
0.40 1.48 1.16 0.10 0.10 0.50 1.00
regtest/basic/rt-mpi7/HILLS.1.reference 0 → 100644
+ 6
− 0
View file @ d8fd9bf6
#! FIELDS time d1 d2 sigma_d1 sigma_d2 height biasf
#! SET multivariate false
0.10 1.39 1.10 0.10 0.10 0.50 1.00
0.20 1.26 1.10 0.10 0.10 0.50 1.00
0.30 1.48 1.16 0.10 0.10 0.50 1.00
0.40 1.32 1.06 0.10 0.10 0.50 1.00
regtest/basic/rt-mpi7/HILLS.2.reference 0 → 100644
+ 6
− 0
View file @ d8fd9bf6
#! FIELDS time d1 d2 sigma_d1 sigma_d2 height biasf
#! SET multivariate false
0.10 1.26 1.10 0.10 0.10 0.50 1.00
0.20 1.48 1.16 0.10 0.10 0.50 1.00
0.30 1.39 1.10 0.10 0.10 0.50 1.00
0.40 1.49 1.22 0.10 0.10 0.50 1.00
regtest/basic/rt-mpi7/HILLSX.0.reference 0 → 100644
+ 6
− 0
View file @ d8fd9bf6
#! FIELDS time d1 d2 sigma_d1 sigma_d2 height biasf
#! SET multivariate false
0.10 1.39 1.10 0.10 0.10 0.50 1.00
0.20 1.49 1.22 0.10 0.10 0.50 1.00
0.30 1.32 1.06 0.10 0.10 0.50 1.00
0.40 1.48 1.16 0.10 0.10 0.50 1.00
regtest/basic/rt-mpi7/HILLSX.1.reference 0 → 100644
+ 6
− 0
View file @ d8fd9bf6
#! FIELDS time d1 d2 sigma_d1 sigma_d2 height biasf
#! SET multivariate false
0.10 1.39 1.10 0.10 0.10 0.50 1.00
0.20 1.26 1.10 0.10 0.10 0.50 1.00
0.30 1.48 1.16 0.10 0.10 0.50 1.00
0.40 1.32 1.06 0.10 0.10 0.50 1.00
regtest/basic/rt-mpi7/HILLSX.2.reference 0 → 100644
+ 6
− 0
View file @ d8fd9bf6
#! FIELDS time d1 d2 sigma_d1 sigma_d2 height biasf
#! SET multivariate false
0.10 1.26 1.10 0.10 0.10 0.50 1.00
0.20 1.48 1.16 0.10 0.10 0.50 1.00
0.30 1.39 1.10 0.10 0.10 0.50 1.00
0.40 1.49 1.22 0.10 0.10 0.50 1.00
regtest/basic/rt-mpi7/Makefile 0 → 100644
+ 1
− 0
View file @ d8fd9bf6
include ../../scripts/test.make
regtest/basic/rt-mpi7/config 0 → 100644
+ 4
− 0
View file @ d8fd9bf6
mpiprocs=3
type=driver
# this is to test a different name
arg="--plumed=plumed.dat --timestep=0.05 --ixyz trajectory.xyz --multi 3"
regtest/basic/rt-mpi7/grid.0 0 → 100644
+ 1
− 0
View file @ d8fd9bf6
# this is to test restart
regtest/basic/rt-mpi7/grid.0.reference 0 → 100644
+ 38
− 0
View file @ d8fd9bf6
#! FIELDS d1 d2 @3.bias der_d1 der_d2
#! SET min_d1 0
#! SET max_d1 2
#! SET nbins_d1 5
#! SET periodic_d1 false
#! SET min_d2 0
#! SET max_d2 2
#! SET nbins_d2 5
#! SET periodic_d2 false
0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
0.500000000 0.000000000 0.000000000 0.000000000 0.000000000
1.000000000 0.000000000 0.000000000 0.000000000 0.000000000
1.500000000 0.000000000 0.000000000 0.000000000 0.000000000
2.000000000 0.000000000 0.000000000 0.000000000 0.000000000
0.000000000 0.500000000 0.000000000 0.000000000 0.000000000
0.500000000 0.500000000 0.000000000 0.000000000 0.000000000
1.000000000 0.500000000 0.000000000 0.000000000 0.000000000
1.500000000 0.500000000 0.000000000 0.000000000 0.000000000
2.000000000 0.500000000 0.000000000 0.000000000 0.000000000
0.000000000 1.000000000 0.000000000 0.000000000 0.000000000
0.500000000 1.000000000 0.000000000 0.000000000 0.000000000
1.000000000 1.000000000 0.002715284 0.086233767 0.015955653
1.500000000 1.000000000 0.435779639 -3.722399196 5.324145962
2.000000000 1.000000000 0.000000000 0.000000000 0.000000000
0.000000000 1.500000000 0.000000000 0.000000000 0.000000000
0.500000000 1.500000000 0.000000000 0.000000000 0.000000000
1.000000000 1.500000000 0.000000000 0.000000000 0.000000000
1.500000000 1.500000000 0.010483058 -0.012211947 -0.306461908
2.000000000 1.500000000 0.000000000 0.000000000 0.000000000
0.000000000 2.000000000 0.000000000 0.000000000 0.000000000
0.500000000 2.000000000 0.000000000 0.000000000 0.000000000
1.000000000 2.000000000 0.000000000 0.000000000 0.000000000
1.500000000 2.000000000 0.000000000 0.000000000 0.000000000
2.000000000 2.000000000 0.000000000 0.000000000 0.000000000
regtest/basic/rt-mpi7/grid.1.reference 0 → 100644
+ 38
− 0
View file @ d8fd9bf6
#! FIELDS d1 d2 @3.bias der_d1 der_d2
#! SET min_d1 0
#! SET max_d1 2
#! SET nbins_d1 5
#! SET periodic_d1 false
#! SET min_d2 0
#! SET max_d2 2
#! SET nbins_d2 5
#! SET periodic_d2 false
0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
0.500000000 0.000000000 0.000000000 0.000000000 0.000000000
1.000000000 0.000000000 0.000000000 0.000000000 0.000000000
1.500000000 0.000000000 0.000000000 0.000000000 0.000000000
2.000000000 0.000000000 0.000000000 0.000000000 0.000000000
0.000000000 0.500000000 0.000000000 0.000000000 0.000000000
0.500000000 0.500000000 0.000000000 0.000000000 0.000000000
1.000000000 0.500000000 0.000000000 0.000000000 0.000000000
1.500000000 0.500000000 0.000000000 0.000000000 0.000000000
2.000000000 0.500000000 0.000000000 0.000000000 0.000000000
0.000000000 1.000000000 0.000000000 0.000000000 0.000000000
0.500000000 1.000000000 0.000000000 0.000000000 0.000000000
1.000000000 1.000000000 0.012633933 0.346690534 0.112369568
1.500000000 1.000000000 0.406125472 -4.119753516 4.462299304
2.000000000 1.000000000 0.000000000 0.000000000 0.000000000
0.000000000 1.500000000 0.000000000 0.000000000 0.000000000
0.500000000 1.500000000 0.000000000 0.000000000 0.000000000
1.000000000 1.500000000 0.000000000 0.000000000 0.000000000
1.500000000 1.500000000 0.001650351 -0.004046884 -0.055641830
2.000000000 1.500000000 0.000000000 0.000000000 0.000000000
0.000000000 2.000000000 0.000000000 0.000000000 0.000000000
0.500000000 2.000000000 0.000000000 0.000000000 0.000000000
1.000000000 2.000000000 0.000000000 0.000000000 0.000000000
1.500000000 2.000000000 0.000000000 0.000000000 0.000000000
2.000000000 2.000000000 0.000000000 0.000000000 0.000000000
regtest/basic/rt-mpi7/grid.2.reference 0 → 100644
+ 38
− 0
View file @ d8fd9bf6
#! FIELDS d1 d2 @3.bias der_d1 der_d2
#! SET min_d1 0
#! SET max_d1 2
#! SET nbins_d1 5
#! SET periodic_d1 false
#! SET min_d2 0
#! SET max_d2 2
#! SET nbins_d2 5
#! SET periodic_d2 false
0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
0.500000000 0.000000000 0.000000000 0.000000000 0.000000000
1.000000000 0.000000000 0.000000000 0.000000000 0.000000000
1.500000000 0.000000000 0.000000000 0.000000000 0.000000000
2.000000000 0.000000000 0.000000000 0.000000000 0.000000000
0.000000000 0.500000000 0.000000000 0.000000000 0.000000000
0.500000000 0.500000000 0.000000000 0.000000000 0.000000000
1.000000000 0.500000000 0.000000000 0.000000000 0.000000000
1.500000000 0.500000000 0.000000000 0.000000000 0.000000000
2.000000000 0.500000000 0.000000000 0.000000000 0.000000000
0.000000000 1.000000000 0.000000000 0.000000000 0.000000000
0.500000000 1.000000000 0.000000000 0.000000000 0.000000000
1.000000000 1.000000000 0.009918649 0.260456766 0.096413915
1.500000000 1.000000000 0.374700112 -2.710607032 5.036795586
2.000000000 1.000000000 0.000000000 0.000000000 0.000000000
0.000000000 1.500000000 0.000000000 0.000000000 0.000000000
0.500000000 1.500000000 0.000000000 0.000000000 0.000000000
1.000000000 1.500000000 0.000000000 0.000000000 0.000000000
1.500000000 1.500000000 0.010483058 -0.012211947 -0.306461908
2.000000000 1.500000000 0.000000000 0.000000000 0.000000000
0.000000000 2.000000000 0.000000000 0.000000000 0.000000000
0.500000000 2.000000000 0.000000000 0.000000000 0.000000000
1.000000000 2.000000000 0.000000000 0.000000000 0.000000000
1.500000000 2.000000000 0.000000000 0.000000000 0.000000000
2.000000000 2.000000000 0.000000000 0.000000000 0.000000000
regtest/basic/rt-mpi7/gridx.0 0 → 100644
+ 1
− 0
View file @ d8fd9bf6
# this is to test restart
regtest/basic/rt-mpi7/gridx.0.reference 0 → 100644
+ 191
− 0
View file @ d8fd9bf6
# this is to test restart
#! FIELDS d1 d2 @4.bias der_d1 der_d2
#! SET min_d1 0
#! SET max_d1 2
#! SET nbins_d1 5
#! SET periodic_d1 false
#! SET min_d2 0
#! SET max_d2 2
#! SET nbins_d2 5
#! SET periodic_d2 false
0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
0.500000000 0.000000000 0.000000000 0.000000000 0.000000000
1.000000000 0.000000000 0.000000000 0.000000000 0.000000000
1.500000000 0.000000000 0.000000000 0.000000000 0.000000000
2.000000000 0.000000000 0.000000000 0.000000000 0.000000000
0.000000000 0.500000000 0.000000000 0.000000000 0.000000000
0.500000000 0.500000000 0.000000000 0.000000000 0.000000000
1.000000000 0.500000000 0.000000000 0.000000000 0.000000000
1.500000000 0.500000000 0.000000000 0.000000000 0.000000000
2.000000000 0.500000000 0.000000000 0.000000000 0.000000000
0.000000000 1.000000000 0.000000000 0.000000000 0.000000000
0.500000000 1.000000000 0.000000000 0.000000000 0.000000000
1.000000000 1.000000000 0.000000000 0.000000000 0.000000000
1.500000000 1.000000000 0.000000000 0.000000000 0.000000000
2.000000000 1.000000000 0.000000000 0.000000000 0.000000000
0.000000000 1.500000000 0.000000000 0.000000000 0.000000000
0.500000000 1.500000000 0.000000000 0.000000000 0.000000000
1.000000000 1.500000000 0.000000000 0.000000000 0.000000000
1.500000000 1.500000000 0.000000000 0.000000000 0.000000000
2.000000000 1.500000000 0.000000000 0.000000000 0.000000000
0.000000000 2.000000000 0.000000000 0.000000000 0.000000000
0.500000000 2.000000000 0.000000000 0.000000000 0.000000000
1.000000000 2.000000000 0.000000000 0.000000000 0.000000000
1.500000000 2.000000000 0.000000000 0.000000000 0.000000000
2.000000000 2.000000000 0.000000000 0.000000000 0.000000000
#! FIELDS d1 d2 @4.bias der_d1 der_d2
#! SET min_d1 0
#! SET max_d1 2
#! SET nbins_d1 5
#! SET periodic_d1 false
#! SET min_d2 0
#! SET max_d2 2
#! SET nbins_d2 5
#! SET periodic_d2 false
0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
0.500000000 0.000000000 0.000000000 0.000000000 0.000000000
1.000000000 0.000000000 0.000000000 0.000000000 0.000000000
1.500000000 0.000000000 0.000000000 0.000000000 0.000000000
2.000000000 0.000000000 0.000000000 0.000000000 0.000000000
0.000000000 0.500000000 0.000000000 0.000000000 0.000000000
0.500000000 0.500000000 0.000000000 0.000000000 0.000000000
1.000000000 0.500000000 0.000000000 0.000000000 0.000000000
1.500000000 0.500000000 0.000000000 0.000000000 0.000000000
2.000000000 0.500000000 0.000000000 0.000000000 0.000000000
0.000000000 1.000000000 0.000000000 0.000000000 0.000000000
0.500000000 1.000000000 0.000000000 0.000000000 0.000000000
1.000000000 1.000000000 0.000000000 0.000000000 0.000000000
1.500000000 1.000000000 0.178973636 -1.908078333 1.714901653
2.000000000 1.000000000 0.000000000 0.000000000 0.000000000
0.000000000 1.500000000 0.000000000 0.000000000 0.000000000
0.500000000 1.500000000 0.000000000 0.000000000 0.000000000
1.000000000 1.500000000 0.000000000 0.000000000 0.000000000
1.500000000 1.500000000 0.000000000 0.000000000 0.000000000
2.000000000 1.500000000 0.000000000 0.000000000 0.000000000
0.000000000 2.000000000 0.000000000 0.000000000 0.000000000
0.500000000 2.000000000 0.000000000 0.000000000 0.000000000
1.000000000 2.000000000 0.000000000 0.000000000 0.000000000
1.500000000 2.000000000 0.000000000 0.000000000 0.000000000
2.000000000 2.000000000 0.000000000 0.000000000 0.000000000
#! FIELDS d1 d2 @4.bias der_d1 der_d2
#! SET min_d1 0
#! SET max_d1 2
#! SET nbins_d1 5
#! SET periodic_d1 false
#! SET min_d2 0
#! SET max_d2 2
#! SET nbins_d2 5
#! SET periodic_d2 false
0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
0.500000000 0.000000000 0.000000000 0.000000000 0.000000000
1.000000000 0.000000000 0.000000000 0.000000000 0.000000000
1.500000000 0.000000000 0.000000000 0.000000000 0.000000000
2.000000000 0.000000000 0.000000000 0.000000000 0.000000000
0.000000000 0.500000000 0.000000000 0.000000000 0.000000000
0.500000000 0.500000000 0.000000000 0.000000000 0.000000000
1.000000000 0.500000000 0.000000000 0.000000000 0.000000000
1.500000000 0.500000000 0.000000000 0.000000000 0.000000000
2.000000000 0.500000000 0.000000000 0.000000000 0.000000000
0.000000000 1.000000000 0.000000000 0.000000000 0.000000000
0.500000000 1.000000000 0.000000000 0.000000000 0.000000000
1.000000000 1.000000000 0.000000000 0.000000000 0.000000000
1.500000000 1.000000000 0.227244634 -1.952700635 2.757712631
2.000000000 1.000000000 0.000000000 0.000000000 0.000000000
0.000000000 1.500000000 0.000000000 0.000000000 0.000000000
0.500000000 1.500000000 0.000000000 0.000000000 0.000000000
1.000000000 1.500000000 0.000000000 0.000000000 0.000000000
1.500000000 1.500000000 0.008832707 -0.008165063 -0.250820078
2.000000000 1.500000000 0.000000000 0.000000000 0.000000000
0.000000000 2.000000000 0.000000000 0.000000000 0.000000000
0.500000000 2.000000000 0.000000000 0.000000000 0.000000000
1.000000000 2.000000000 0.000000000 0.000000000 0.000000000
1.500000000 2.000000000 0.000000000 0.000000000 0.000000000
2.000000000 2.000000000 0.000000000 0.000000000 0.000000000
#! FIELDS d1 d2 @4.bias der_d1 der_d2
#! SET min_d1 0
#! SET max_d1 2
#! SET nbins_d1 5
#! SET periodic_d1 false
#! SET min_d2 0
#! SET max_d2 2
#! SET nbins_d2 5
#! SET periodic_d2 false
0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
0.500000000 0.000000000 0.000000000 0.000000000 0.000000000
1.000000000 0.000000000 0.000000000 0.000000000 0.000000000
1.500000000 0.000000000 0.000000000 0.000000000 0.000000000
2.000000000 0.000000000 0.000000000 0.000000000 0.000000000
0.000000000 0.500000000 0.000000000 0.000000000 0.000000000
0.500000000 0.500000000 0.000000000 0.000000000 0.000000000
1.000000000 0.500000000 0.000000000 0.000000000 0.000000000
1.500000000 0.500000000 0.000000000 0.000000000 0.000000000
2.000000000 0.500000000 0.000000000 0.000000000 0.000000000
0.000000000 1.000000000 0.000000000 0.000000000 0.000000000
0.500000000 1.000000000 0.000000000 0.000000000 0.000000000
1.000000000 1.000000000 0.002715284 0.086233767 0.015955653
1.500000000 1.000000000 0.306940991 -3.406469421 3.226027327
2.000000000 1.000000000 0.000000000 0.000000000 0.000000000
0.000000000 1.500000000 0.000000000 0.000000000 0.000000000
0.500000000 1.500000000 0.000000000 0.000000000 0.000000000
1.000000000 1.500000000 0.000000000 0.000000000 0.000000000
1.500000000 1.500000000 0.008832707 -0.008165063 -0.250820078
2.000000000 1.500000000 0.000000000 0.000000000 0.000000000
0.000000000 2.000000000 0.000000000 0.000000000 0.000000000
0.500000000 2.000000000 0.000000000 0.000000000 0.000000000
1.000000000 2.000000000 0.000000000 0.000000000 0.000000000
1.500000000 2.000000000 0.000000000 0.000000000 0.000000000
2.000000000 2.000000000 0.000000000 0.000000000 0.000000000
#! FIELDS d1 d2 @4.bias der_d1 der_d2
#! SET min_d1 0
#! SET max_d1 2
#! SET nbins_d1 5
#! SET periodic_d1 false
#! SET min_d2 0
#! SET max_d2 2
#! SET nbins_d2 5
#! SET periodic_d2 false
0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
0.500000000 0.000000000 0.000000000 0.000000000 0.000000000
1.000000000 0.000000000 0.000000000 0.000000000 0.000000000
1.500000000 0.000000000 0.000000000 0.000000000 0.000000000
2.000000000 0.000000000 0.000000000 0.000000000 0.000000000
0.000000000 0.500000000 0.000000000 0.000000000 0.000000000
0.500000000 0.500000000 0.000000000 0.000000000 0.000000000
1.000000000 0.500000000 0.000000000 0.000000000 0.000000000
1.500000000 0.500000000 0.000000000 0.000000000 0.000000000
2.000000000 0.500000000 0.000000000 0.000000000 0.000000000
0.000000000 1.000000000 0.000000000 0.000000000 0.000000000
0.500000000 1.000000000 0.000000000 0.000000000 0.000000000
1.000000000 1.000000000 0.002715284 0.086233767 0.015955653
1.500000000 1.000000000 0.435779639 -3.722399196 5.324145962
2.000000000 1.000000000 0.000000000 0.000000000 0.000000000
0.000000000 1.500000000 0.000000000 0.000000000 0.000000000
0.500000000 1.500000000 0.000000000 0.000000000 0.000000000
1.000000000 1.500000000 0.000000000 0.000000000 0.000000000
1.500000000 1.500000000 0.010483058 -0.012211947 -0.306461908
2.000000000 1.500000000 0.000000000 0.000000000 0.000000000
0.000000000 2.000000000 0.000000000 0.000000000 0.000000000
0.500000000 2.000000000 0.000000000 0.000000000 0.000000000
1.000000000 2.000000000 0.000000000 0.000000000 0.000000000
1.500000000 2.000000000 0.000000000 0.000000000 0.000000000
2.000000000 2.000000000 0.000000000 0.000000000 0.000000000
regtest/basic/rt-mpi7/gridx.1.reference 0 → 100644
+ 190
− 0
View file @ d8fd9bf6
#! FIELDS d1 d2 @4.bias der_d1 der_d2
#! SET min_d1 0
#! SET max_d1 2
#! SET nbins_d1 5
#! SET periodic_d1 false
#! SET min_d2 0
#! SET max_d2 2
#! SET nbins_d2 5
#! SET periodic_d2 false
0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
0.500000000 0.000000000 0.000000000 0.000000000 0.000000000
1.000000000 0.000000000 0.000000000 0.000000000 0.000000000
1.500000000 0.000000000 0.000000000 0.000000000 0.000000000
2.000000000 0.000000000 0.000000000 0.000000000 0.000000000
0.000000000 0.500000000 0.000000000 0.000000000 0.000000000
0.500000000 0.500000000 0.000000000 0.000000000 0.000000000
1.000000000 0.500000000 0.000000000 0.000000000 0.000000000
1.500000000 0.500000000 0.000000000 0.000000000 0.000000000
2.000000000 0.500000000 0.000000000 0.000000000 0.000000000
0.000000000 1.000000000 0.000000000 0.000000000 0.000000000
0.500000000 1.000000000 0.000000000 0.000000000 0.000000000
1.000000000 1.000000000 0.000000000 0.000000000 0.000000000
1.500000000 1.000000000 0.000000000 0.000000000 0.000000000
2.000000000 1.000000000 0.000000000 0.000000000 0.000000000
0.000000000 1.500000000 0.000000000 0.000000000 0.000000000
0.500000000 1.500000000 0.000000000 0.000000000 0.000000000
1.000000000 1.500000000 0.000000000 0.000000000 0.000000000
1.500000000 1.500000000 0.000000000 0.000000000 0.000000000
2.000000000 1.500000000 0.000000000 0.000000000 0.000000000
0.000000000 2.000000000 0.000000000 0.000000000 0.000000000
0.500000000 2.000000000 0.000000000 0.000000000 0.000000000
1.000000000 2.000000000 0.000000000 0.000000000 0.000000000
1.500000000 2.000000000 0.000000000 0.000000000 0.000000000
2.000000000 2.000000000 0.000000000 0.000000000 0.000000000
#! FIELDS d1 d2 @4.bias der_d1 der_d2
#! SET min_d1 0
#! SET max_d1 2
#! SET nbins_d1 5
#! SET periodic_d1 false
#! SET min_d2 0
#! SET max_d2 2
#! SET nbins_d2 5
#! SET periodic_d2 false
0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
0.500000000 0.000000000 0.000000000 0.000000000 0.000000000
1.000000000 0.000000000 0.000000000 0.000000000 0.000000000
1.500000000 0.000000000 0.000000000 0.000000000 0.000000000
2.000000000 0.000000000 0.000000000 0.000000000 0.000000000
0.000000000 0.500000000 0.000000000 0.000000000 0.000000000
0.500000000 0.500000000 0.000000000 0.000000000 0.000000000
1.000000000 0.500000000 0.000000000 0.000000000 0.000000000
1.500000000 0.500000000 0.000000000 0.000000000 0.000000000
2.000000000 0.500000000 0.000000000 0.000000000 0.000000000
0.000000000 1.000000000 0.000000000 0.000000000 0.000000000
0.500000000 1.000000000 0.000000000 0.000000000 0.000000000
1.000000000 1.000000000 0.000000000 0.000000000 0.000000000
1.500000000 1.000000000 0.178973636 -1.908078333 1.714901653
2.000000000 1.000000000 0.000000000 0.000000000 0.000000000
0.000000000 1.500000000 0.000000000 0.000000000 0.000000000
0.500000000 1.500000000 0.000000000 0.000000000 0.000000000
1.000000000 1.500000000 0.000000000 0.000000000 0.000000000
1.500000000 1.500000000 0.000000000 0.000000000 0.000000000
2.000000000 1.500000000 0.000000000 0.000000000 0.000000000
0.000000000 2.000000000 0.000000000 0.000000000 0.000000000
0.500000000 2.000000000 0.000000000 0.000000000 0.000000000
1.000000000 2.000000000 0.000000000 0.000000000 0.000000000
1.500000000 2.000000000 0.000000000 0.000000000 0.000000000
2.000000000 2.000000000 0.000000000 0.000000000 0.000000000
#! FIELDS d1 d2 @4.bias der_d1 der_d2
#! SET min_d1 0
#! SET max_d1 2
#! SET nbins_d1 5
#! SET periodic_d1 false
#! SET min_d2 0
#! SET max_d2 2
#! SET nbins_d2 5
#! SET periodic_d2 false
0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
0.500000000 0.000000000 0.000000000 0.000000000 0.000000000
1.000000000 0.000000000 0.000000000 0.000000000 0.000000000
1.500000000 0.000000000 0.000000000 0.000000000 0.000000000
2.000000000 0.000000000 0.000000000 0.000000000 0.000000000
0.000000000 0.500000000 0.000000000 0.000000000 0.000000000
0.500000000 0.500000000 0.000000000 0.000000000 0.000000000
1.000000000 0.500000000 0.000000000 0.000000000 0.000000000
1.500000000 0.500000000 0.000000000 0.000000000 0.000000000
2.000000000 0.500000000 0.000000000 0.000000000 0.000000000
0.000000000 1.000000000 0.000000000 0.000000000 0.000000000
0.500000000 1.000000000 0.000000000 0.000000000 0.000000000
1.000000000 1.000000000 0.009918649 0.260456766 0.096413915
1.500000000 1.000000000 0.197590467 -2.350054955 1.895865973
2.000000000 1.000000000 0.000000000 0.000000000 0.000000000
0.000000000 1.500000000 0.000000000 0.000000000 0.000000000
0.500000000 1.500000000 0.000000000 0.000000000 0.000000000
1.000000000 1.500000000 0.000000000 0.000000000 0.000000000
1.500000000 1.500000000 0.000000000 0.000000000 0.000000000
2.000000000 1.500000000 0.000000000 0.000000000 0.000000000
0.000000000 2.000000000 0.000000000 0.000000000 0.000000000
0.500000000 2.000000000 0.000000000 0.000000000 0.000000000
1.000000000 2.000000000 0.000000000 0.000000000 0.000000000
1.500000000 2.000000000 0.000000000 0.000000000 0.000000000
2.000000000 2.000000000 0.000000000 0.000000000 0.000000000
#! FIELDS d1 d2 @4.bias der_d1 der_d2
#! SET min_d1 0
#! SET max_d1 2
#! SET nbins_d1 5
#! SET periodic_d1 false
#! SET min_d2 0
#! SET max_d2 2
#! SET nbins_d2 5
#! SET periodic_d2 false
0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
0.500000000 0.000000000 0.000000000 0.000000000 0.000000000
1.000000000 0.000000000 0.000000000 0.000000000 0.000000000
1.500000000 0.000000000 0.000000000 0.000000000 0.000000000
2.000000000 0.000000000 0.000000000 0.000000000 0.000000000
0.000000000 0.500000000 0.000000000 0.000000000 0.000000000
0.500000000 0.500000000 0.000000000 0.000000000 0.000000000
1.000000000 0.500000000 0.000000000 0.000000000 0.000000000
1.500000000 0.500000000 0.000000000 0.000000000 0.000000000
2.000000000 0.500000000 0.000000000 0.000000000 0.000000000
0.000000000 1.000000000 0.000000000 0.000000000 0.000000000
0.500000000 1.000000000 0.000000000 0.000000000 0.000000000
1.000000000 1.000000000 0.009918649 0.260456766 0.096413915
1.500000000 1.000000000 0.326429114 -2.665984730 3.993984608
2.000000000 1.000000000 0.000000000 0.000000000 0.000000000
0.000000000 1.500000000 0.000000000 0.000000000 0.000000000
0.500000000 1.500000000 0.000000000 0.000000000 0.000000000
1.000000000 1.500000000 0.000000000 0.000000000 0.000000000
1.500000000 1.500000000 0.001650351 -0.004046884 -0.055641830
2.000000000 1.500000000 0.000000000 0.000000000 0.000000000
0.000000000 2.000000000 0.000000000 0.000000000 0.000000000
0.500000000 2.000000000 0.000000000 0.000000000 0.000000000
1.000000000 2.000000000 0.000000000 0.000000000 0.000000000
1.500000000 2.000000000 0.000000000 0.000000000 0.000000000
2.000000000 2.000000000 0.000000000 0.000000000 0.000000000
#! FIELDS d1 d2 @4.bias der_d1 der_d2
#! SET min_d1 0
#! SET max_d1 2
#! SET nbins_d1 5
#! SET periodic_d1 false
#! SET min_d2 0
#! SET max_d2 2
#! SET nbins_d2 5
#! SET periodic_d2 false
0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
0.500000000 0.000000000 0.000000000 0.000000000 0.000000000
1.000000000 0.000000000 0.000000000 0.000000000 0.000000000
1.500000000 0.000000000 0.000000000 0.000000000 0.000000000
2.000000000 0.000000000 0.000000000 0.000000000 0.000000000
0.000000000 0.500000000 0.000000000 0.000000000 0.000000000
0.500000000 0.500000000 0.000000000 0.000000000 0.000000000
1.000000000 0.500000000 0.000000000 0.000000000 0.000000000
1.500000000 0.500000000 0.000000000 0.000000000 0.000000000
2.000000000 0.500000000 0.000000000 0.000000000 0.000000000
0.000000000 1.000000000 0.000000000 0.000000000 0.000000000
0.500000000 1.000000000 0.000000000 0.000000000 0.000000000
1.000000000 1.000000000 0.012633933 0.346690534 0.112369568
1.500000000 1.000000000 0.406125472 -4.119753516 4.462299304
2.000000000 1.000000000 0.000000000 0.000000000 0.000000000
0.000000000 1.500000000 0.000000000 0.000000000 0.000000000
0.500000000 1.500000000 0.000000000 0.000000000 0.000000000
1.000000000 1.500000000 0.000000000 0.000000000 0.000000000
1.500000000 1.500000000 0.001650351 -0.004046884 -0.055641830
2.000000000 1.500000000 0.000000000 0.000000000 0.000000000
0.000000000 2.000000000 0.000000000 0.000000000 0.000000000
0.500000000 2.000000000 0.000000000 0.000000000 0.000000000
1.000000000 2.000000000 0.000000000 0.000000000 0.000000000
1.500000000 2.000000000 0.000000000 0.000000000 0.000000000
2.000000000 2.000000000 0.000000000 0.000000000 0.000000000
regtest/basic/rt-mpi7/gridx.2.reference 0 → 100644
+ 190
− 0
View file @ d8fd9bf6
#! FIELDS d1 d2 @4.bias der_d1 der_d2
#! SET min_d1 0
#! SET max_d1 2
#! SET nbins_d1 5
#! SET periodic_d1 false
#! SET min_d2 0
#! SET max_d2 2
#! SET nbins_d2 5
#! SET periodic_d2 false
0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
0.500000000 0.000000000 0.000000000 0.000000000 0.000000000
1.000000000 0.000000000 0.000000000 0.000000000 0.000000000
1.500000000 0.000000000 0.000000000 0.000000000 0.000000000
2.000000000 0.000000000 0.000000000 0.000000000 0.000000000
0.000000000 0.500000000 0.000000000 0.000000000 0.000000000
0.500000000 0.500000000 0.000000000 0.000000000 0.000000000
1.000000000 0.500000000 0.000000000 0.000000000 0.000000000
1.500000000 0.500000000 0.000000000 0.000000000 0.000000000
2.000000000 0.500000000 0.000000000 0.000000000 0.000000000
0.000000000 1.000000000 0.000000000 0.000000000 0.000000000
0.500000000 1.000000000 0.000000000 0.000000000 0.000000000
1.000000000 1.000000000 0.000000000 0.000000000 0.000000000
1.500000000 1.000000000 0.000000000 0.000000000 0.000000000
2.000000000 1.000000000 0.000000000 0.000000000 0.000000000
0.000000000 1.500000000 0.000000000 0.000000000 0.000000000
0.500000000 1.500000000 0.000000000 0.000000000 0.000000000
1.000000000 1.500000000 0.000000000 0.000000000 0.000000000
1.500000000 1.500000000 0.000000000 0.000000000 0.000000000
2.000000000 1.500000000 0.000000000 0.000000000 0.000000000
0.000000000 2.000000000 0.000000000 0.000000000 0.000000000
0.500000000 2.000000000 0.000000000 0.000000000 0.000000000
1.000000000 2.000000000 0.000000000 0.000000000 0.000000000
1.500000000 2.000000000 0.000000000 0.000000000 0.000000000
2.000000000 2.000000000 0.000000000 0.000000000 0.000000000
#! FIELDS d1 d2 @4.bias der_d1 der_d2
#! SET min_d1 0
#! SET max_d1 2
#! SET nbins_d1 5
#! SET periodic_d1 false
#! SET min_d2 0
#! SET max_d2 2
#! SET nbins_d2 5
#! SET periodic_d2 false
0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
0.500000000 0.000000000 0.000000000 0.000000000 0.000000000
1.000000000 0.000000000 0.000000000 0.000000000 0.000000000
1.500000000 0.000000000 0.000000000 0.000000000 0.000000000
2.000000000 0.000000000 0.000000000 0.000000000 0.000000000
0.000000000 0.500000000 0.000000000 0.000000000 0.000000000
0.500000000 0.500000000 0.000000000 0.000000000 0.000000000
1.000000000 0.500000000 0.000000000 0.000000000 0.000000000
1.500000000 0.500000000 0.000000000 0.000000000 0.000000000
2.000000000 0.500000000 0.000000000 0.000000000 0.000000000
0.000000000 1.000000000 0.000000000 0.000000000 0.000000000
0.500000000 1.000000000 0.000000000 0.000000000 0.000000000
1.000000000 1.000000000 0.009918649 0.260456766 0.096413915
1.500000000 1.000000000 0.018616831 -0.441976623 0.180964319
2.000000000 1.000000000 0.000000000 0.000000000 0.000000000
0.000000000 1.500000000 0.000000000 0.000000000 0.000000000
0.500000000 1.500000000 0.000000000 0.000000000 0.000000000
1.000000000 1.500000000 0.000000000 0.000000000 0.000000000
1.500000000 1.500000000 0.000000000 0.000000000 0.000000000
2.000000000 1.500000000 0.000000000 0.000000000 0.000000000
0.000000000 2.000000000 0.000000000 0.000000000 0.000000000
0.500000000 2.000000000 0.000000000 0.000000000 0.000000000
1.000000000 2.000000000 0.000000000 0.000000000 0.000000000
1.500000000 2.000000000 0.000000000 0.000000000 0.000000000
2.000000000 2.000000000 0.000000000 0.000000000 0.000000000
#! FIELDS d1 d2 @4.bias der_d1 der_d2
#! SET min_d1 0
#! SET max_d1 2
#! SET nbins_d1 5
#! SET periodic_d1 false
#! SET min_d2 0
#! SET max_d2 2
#! SET nbins_d2 5
#! SET periodic_d2 false
0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
0.500000000 0.000000000 0.000000000 0.000000000 0.000000000
1.000000000 0.000000000 0.000000000 0.000000000 0.000000000
1.500000000 0.000000000 0.000000000 0.000000000 0.000000000
2.000000000 0.000000000 0.000000000 0.000000000 0.000000000
0.000000000 0.500000000 0.000000000 0.000000000 0.000000000
0.500000000 0.500000000 0.000000000 0.000000000 0.000000000
1.000000000 0.500000000 0.000000000 0.000000000 0.000000000
1.500000000 0.500000000 0.000000000 0.000000000 0.000000000
2.000000000 0.500000000 0.000000000 0.000000000 0.000000000
0.000000000 1.000000000 0.000000000 0.000000000 0.000000000
0.500000000 1.000000000 0.000000000 0.000000000 0.000000000
1.000000000 1.000000000 0.009918649 0.260456766 0.096413915
1.500000000 1.000000000 0.147455479 -0.757906398 2.279082955
2.000000000 1.000000000 0.000000000 0.000000000 0.000000000
0.000000000 1.500000000 0.000000000 0.000000000 0.000000000
0.500000000 1.500000000 0.000000000 0.000000000 0.000000000
1.000000000 1.500000000 0.000000000 0.000000000 0.000000000
1.500000000 1.500000000 0.001650351 -0.004046884 -0.055641830
2.000000000 1.500000000 0.000000000 0.000000000 0.000000000
0.000000000 2.000000000 0.000000000 0.000000000 0.000000000
0.500000000 2.000000000 0.000000000 0.000000000 0.000000000
1.000000000 2.000000000 0.000000000 0.000000000 0.000000000
1.500000000 2.000000000 0.000000000 0.000000000 0.000000000
2.000000000 2.000000000 0.000000000 0.000000000 0.000000000
#! FIELDS d1 d2 @4.bias der_d1 der_d2
#! SET min_d1 0
#! SET max_d1 2
#! SET nbins_d1 5
#! SET periodic_d1 false
#! SET min_d2 0
#! SET max_d2 2
#! SET nbins_d2 5
#! SET periodic_d2 false
0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
0.500000000 0.000000000 0.000000000 0.000000000 0.000000000
1.000000000 0.000000000 0.000000000 0.000000000 0.000000000
1.500000000 0.000000000 0.000000000 0.000000000 0.000000000
2.000000000 0.000000000 0.000000000 0.000000000 0.000000000
0.000000000 0.500000000 0.000000000 0.000000000 0.000000000
0.500000000 0.500000000 0.000000000 0.000000000 0.000000000
1.000000000 0.500000000 0.000000000 0.000000000 0.000000000
1.500000000 0.500000000 0.000000000 0.000000000 0.000000000
2.000000000 0.500000000 0.000000000 0.000000000 0.000000000
0.000000000 1.000000000 0.000000000 0.000000000 0.000000000
0.500000000 1.000000000 0.000000000 0.000000000 0.000000000
1.000000000 1.000000000 0.009918649 0.260456766 0.096413915
1.500000000 1.000000000 0.326429114 -2.665984730 3.993984608
2.000000000 1.000000000 0.000000000 0.000000000 0.000000000
0.000000000 1.500000000 0.000000000 0.000000000 0.000000000
0.500000000 1.500000000 0.000000000 0.000000000 0.000000000
1.000000000 1.500000000 0.000000000 0.000000000 0.000000000
1.500000000 1.500000000 0.001650351 -0.004046884 -0.055641830
2.000000000 1.500000000 0.000000000 0.000000000 0.000000000
0.000000000 2.000000000 0.000000000 0.000000000 0.000000000
0.500000000 2.000000000 0.000000000 0.000000000 0.000000000
1.000000000 2.000000000 0.000000000 0.000000000 0.000000000
1.500000000 2.000000000 0.000000000 0.000000000 0.000000000
2.000000000 2.000000000 0.000000000 0.000000000 0.000000000
#! FIELDS d1 d2 @4.bias der_d1 der_d2
#! SET min_d1 0
#! SET max_d1 2
#! SET nbins_d1 5
#! SET periodic_d1 false
#! SET min_d2 0
#! SET max_d2 2
#! SET nbins_d2 5
#! SET periodic_d2 false
0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
0.500000000 0.000000000 0.000000000 0.000000000 0.000000000
1.000000000 0.000000000 0.000000000 0.000000000 0.000000000
1.500000000 0.000000000 0.000000000 0.000000000 0.000000000
2.000000000 0.000000000 0.000000000 0.000000000 0.000000000
0.000000000 0.500000000 0.000000000 0.000000000 0.000000000
0.500000000 0.500000000 0.000000000 0.000000000 0.000000000
1.000000000 0.500000000 0.000000000 0.000000000 0.000000000
1.500000000 0.500000000 0.000000000 0.000000000 0.000000000
2.000000000 0.500000000 0.000000000 0.000000000 0.000000000
0.000000000 1.000000000 0.000000000 0.000000000 0.000000000
0.500000000 1.000000000 0.000000000 0.000000000 0.000000000
1.000000000 1.000000000 0.009918649 0.260456766 0.096413915
1.500000000 1.000000000 0.374700112 -2.710607032 5.036795586
2.000000000 1.000000000 0.000000000 0.000000000 0.000000000
0.000000000 1.500000000 0.000000000 0.000000000 0.000000000
0.500000000 1.500000000 0.000000000 0.000000000 0.000000000
1.000000000 1.500000000 0.000000000 0.000000000 0.000000000
1.500000000 1.500000000 0.010483058 -0.012211947 -0.306461908
2.000000000 1.500000000 0.000000000 0.000000000 0.000000000
0.000000000 2.000000000 0.000000000 0.000000000 0.000000000
0.500000000 2.000000000 0.000000000 0.000000000 0.000000000
1.000000000 2.000000000 0.000000000 0.000000000 0.000000000
1.500000000 2.000000000 0.000000000 0.000000000 0.000000000
2.000000000 2.000000000 0.000000000 0.000000000 0.000000000
regtest/basic/rt-mpi7/plumed.dat 0 → 100644
+ 23
− 0
View file @ d8fd9bf6
RESTART
d1: DISTANCE ATOMS=1,2
d2: DISTANCE ATOMS=3,4
METAD ...
ARG=d1,d2 SIGMA=0.1,0.1 PACE=2 HEIGHT=0.5
FMT=%6.2f
GRID_MIN=0,0 GRID_MAX=2,2 GRID_BIN=4,4
GRID_WFILE=grid GRID_WSTRIDE=2
...
METAD ...
ARG=d1,d2 SIGMA=0.1,0.1 PACE=2 HEIGHT=0.5
FMT=%6.2f
GRID_MIN=0,0 GRID_MAX=2,2 GRID_BIN=4,4
GRID_WFILE=gridx GRID_WSTRIDE=2 STORE_GRIDS
FILE=HILLSX
...
regtest/basic/rt-mpi7/trajectory.xyz.0 0 → 100644
+ 1100
− 0
View file @ d8fd9bf6
This diff is collapsed.
regtest/basic/rt-mpi7/trajectory.xyz.1 0 → 100644
+ 1100
− 0
View file @ d8fd9bf6
This diff is collapsed.
regtest/basic/rt-mpi7/trajectory.xyz.2 0 → 100644
+ 1100
− 0
View file @ d8fd9bf6
This diff is collapsed.
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