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Commit 37109cee authored by Carlo Camilloni's avatar Carlo Camilloni
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METAD: changed the behavior of restart from GRID 

- when restart from GRID (RGRID+RESTART) doens't read the HILLS (but continue to append)
- if not restart then the HILLS are added to the existing GRID
- the grid is not external anymore, in this way when you write the grid you write the total one
- grid files are written only once in case of multiple walkers
NOTE: the grid is not modified for the BIASFACTOR because the BIASFACTOR is not currently stored
in the grid, this means that if you restart from a grid
parent db59c28e
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regtest/basic/rt-mpi7/COLVAR.0.reference 0 → 100644
+ 11
− 0
View file @ 37109cee
#! FIELDS time d1 d2 meta1.bias meta2.bias restart.bias
0.000000 1.262593 1.097205 0.000000 0.000000 0.810970
0.050000 1.317587 1.058762 0.000000 0.000000 0.886420
0.100000 1.393388 1.095819 0.000000 0.000000 1.059839
0.150000 1.475479 1.162849 0.321330 0.321330 0.867021
0.200000 1.490756 1.216033 0.248441 0.248441 0.701164
0.250000 1.262593 1.097205 0.419631 0.419631 0.810970
0.300000 1.317587 1.058762 0.460037 0.460037 0.886420
0.350000 1.393388 1.095819 0.781166 0.781166 1.059839
0.400000 1.475479 1.162849 0.593033 0.593033 0.867021
0.450000 1.490756 1.216033 0.701164 0.701164 0.701164
regtest/basic/rt-mpi7/COLVAR.1.reference 0 → 100644
+ 11
− 0
View file @ 37109cee
#! FIELDS time d1 d2 meta1.bias meta2.bias restart.bias
0.000000 1.490756 1.216033 0.000000 0.000000 0.608488
0.050000 1.475479 1.162849 0.000000 0.000000 0.777038
0.100000 1.393388 1.095819 0.000000 0.000000 1.015893
0.150000 1.317587 1.058762 0.371518 0.371518 0.884771
0.200000 1.262593 1.097205 0.333056 0.333056 0.817604
0.250000 1.490756 1.216033 0.277303 0.277303 0.608488
0.300000 1.475479 1.162849 0.363420 0.363420 0.777038
0.350000 1.393388 1.095819 0.785000 0.785000 1.015893
0.400000 1.317587 1.058762 0.665250 0.665250 0.884771
0.450000 1.262593 1.097205 0.817604 0.817604 0.817604
regtest/basic/rt-mpi7/COLVAR.2.reference 0 → 100644
+ 11
− 0
View file @ 37109cee
#! FIELDS time d1 d2 meta1.bias meta2.bias restart.bias
0.000000 1.317587 1.058762 0.000000 0.000000 0.748387
0.050000 1.393388 1.095819 0.000000 0.000000 0.903920
0.100000 1.262593 1.097205 0.000000 0.000000 0.696759
0.150000 1.490756 1.216033 0.028881 0.028881 0.633495
0.200000 1.475479 1.162849 0.042140 0.042140 0.769058
0.250000 1.317587 1.058762 0.284901 0.284901 0.748387
0.300000 1.393388 1.095819 0.347138 0.347138 0.903920
0.350000 1.262593 1.097205 0.616792 0.616792 0.696759
0.400000 1.490756 1.216033 0.512368 0.512368 0.633495
0.450000 1.475479 1.162849 0.769058 0.769058 0.769058
regtest/basic/rt-mpi7/grid.0.reference
+ 1
− 1
View file @ 37109cee
#! FIELDS d1 d2 @3.bias der_d1 der_d2
#! FIELDS d1 d2 meta1.bias der_d1 der_d2
#! SET min_d1 0
#! SET max_d1 2
#! SET nbins_d1 5
......
regtest/basic/rt-mpi7/grid.1.reference
+ 1
− 1
View file @ 37109cee
#! FIELDS d1 d2 @3.bias der_d1 der_d2
#! FIELDS d1 d2 meta1.bias der_d1 der_d2
#! SET min_d1 0
#! SET max_d1 2
#! SET nbins_d1 5
......
regtest/basic/rt-mpi7/grid.2.reference
+ 1
− 1
View file @ 37109cee
#! FIELDS d1 d2 @3.bias der_d1 der_d2
#! FIELDS d1 d2 meta1.bias der_d1 der_d2
#! SET min_d1 0
#! SET max_d1 2
#! SET nbins_d1 5
......
regtest/basic/rt-mpi7/gridx.0.reference
+ 5
− 5
View file @ 37109cee
# this is to test restart
#! FIELDS d1 d2 @4.bias der_d1 der_d2
#! FIELDS d1 d2 meta2.bias der_d1 der_d2
#! SET min_d1 0
#! SET max_d1 2
#! SET nbins_d1 5
......@@ -37,7 +37,7 @@
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
#! FIELDS d1 d2 meta2.bias der_d1 der_d2
#! SET min_d1 0
#! SET max_d1 2
#! SET nbins_d1 5
......@@ -75,7 +75,7 @@
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
#! FIELDS d1 d2 meta2.bias der_d1 der_d2
#! SET min_d1 0
#! SET max_d1 2
#! SET nbins_d1 5
......@@ -113,7 +113,7 @@
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
#! FIELDS d1 d2 meta2.bias der_d1 der_d2
#! SET min_d1 0
#! SET max_d1 2
#! SET nbins_d1 5
......@@ -151,7 +151,7 @@
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
#! FIELDS d1 d2 meta2.bias der_d1 der_d2
#! SET min_d1 0
#! SET max_d1 2
#! SET nbins_d1 5
......
regtest/basic/rt-mpi7/gridx.1.reference
+ 5
− 5
View file @ 37109cee
#! FIELDS d1 d2 @4.bias der_d1 der_d2
#! FIELDS d1 d2 meta2.bias der_d1 der_d2
#! SET min_d1 0
#! SET max_d1 2
#! SET nbins_d1 5
......@@ -36,7 +36,7 @@
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
#! FIELDS d1 d2 meta2.bias der_d1 der_d2
#! SET min_d1 0
#! SET max_d1 2
#! SET nbins_d1 5
......@@ -74,7 +74,7 @@
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
#! FIELDS d1 d2 meta2.bias der_d1 der_d2
#! SET min_d1 0
#! SET max_d1 2
#! SET nbins_d1 5
......@@ -112,7 +112,7 @@
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
#! FIELDS d1 d2 meta2.bias der_d1 der_d2
#! SET min_d1 0
#! SET max_d1 2
#! SET nbins_d1 5
......@@ -150,7 +150,7 @@
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
#! FIELDS d1 d2 meta2.bias der_d1 der_d2
#! SET min_d1 0
#! SET max_d1 2
#! SET nbins_d1 5
......
regtest/basic/rt-mpi7/gridx.2.reference
+ 5
− 5
View file @ 37109cee
#! FIELDS d1 d2 @4.bias der_d1 der_d2
#! FIELDS d1 d2 meta2.bias der_d1 der_d2
#! SET min_d1 0
#! SET max_d1 2
#! SET nbins_d1 5
......@@ -36,7 +36,7 @@
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
#! FIELDS d1 d2 meta2.bias der_d1 der_d2
#! SET min_d1 0
#! SET max_d1 2
#! SET nbins_d1 5
......@@ -74,7 +74,7 @@
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
#! FIELDS d1 d2 meta2.bias der_d1 der_d2
#! SET min_d1 0
#! SET max_d1 2
#! SET nbins_d1 5
......@@ -112,7 +112,7 @@
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
#! FIELDS d1 d2 meta2.bias der_d1 der_d2
#! SET min_d1 0
#! SET max_d1 2
#! SET nbins_d1 5
......@@ -150,7 +150,7 @@
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
#! FIELDS d1 d2 meta2.bias der_d1 der_d2
#! SET min_d1 0
#! SET max_d1 2
#! SET nbins_d1 5
......
regtest/basic/rt-mpi7/plumed.dat
+ 11
− 2
View file @ 37109cee
......@@ -8,6 +8,7 @@ METAD ...
FMT=%6.2f
GRID_MIN=0,0 GRID_MAX=2,2 GRID_BIN=4,4
GRID_WFILE=grid GRID_WSTRIDE=2
LABEL=meta1
...
METAD ...
......@@ -16,8 +17,16 @@ METAD ...
GRID_MIN=0,0 GRID_MAX=2,2 GRID_BIN=4,4
GRID_WFILE=gridx GRID_WSTRIDE=2 STORE_GRIDS
FILE=HILLSX
LABEL=meta2
...
METAD ...
ARG=d1,d2 SIGMA=0.1,0.1 PACE=2 HEIGHT=0.0
FMT=%6.2f
GRID_MIN=0,0 GRID_MAX=2,2 GRID_BIN=4,4
GRID_RFILE=rgrid
FILE=HILLSR
LABEL=restart
...
PRINT ARG=d1,d2,meta1.bias,meta2.bias,restart.bias FILE=COLVAR
regtest/basic/rt-mpi7/rgrid.0 0 → 100644
+ 38
− 0
View file @ 37109cee
#! FIELDS d1 d2 restart.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/rgrid.1 0 → 100644
+ 38
− 0
View file @ 37109cee
#! FIELDS d1 d2 restart.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/rgrid.2 0 → 100644
+ 38
− 0
View file @ 37109cee
#! FIELDS d1 d2 restart.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
src/bias/MetaD.cpp
+ 637
− 638
View file @ 37109cee
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