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TTSKETCH: optimisation #1427

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ad34502
TTSKETCH: strong optimisation of the contraction calculation
carlocamilloni Jun 25, 2026
a5d3275
code cleaning and openMP
carlocamilloni Jun 25, 2026
327b7ae
fixed after code cleaning
carlocamilloni Jun 25, 2026
371bf76
more openMP: this squeeze some more performances with many CVs
carlocamilloni Jul 1, 2026
8b1e13d
missing parenthesis
carlocamilloni Jul 1, 2026
e856374
astyle
carlocamilloni Jul 1, 2026
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24 changes: 24 additions & 0 deletions regtest/ttsketch/rt-ttmetad-2/COLVAR.reference
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Original file line number Diff line number Diff line change
@@ -0,0 +1,24 @@
#! FIELDS time phi psi tt.bias
#! SET min_phi -pi
#! SET max_phi pi
0.000000 -1.2379 1.9470 5.0125
1.000000 -1.4839 1.9381 4.7386
2.000000 -1.3243 1.9663 5.7173
3.000000 -1.3340 1.9885 6.6124
4.000000 -1.4613 1.8901 6.9762
5.000000 -1.2202 2.0306 7.0226
6.000000 -1.3883 1.8776 8.4608
7.000000 -1.5481 1.9488 8.0675
8.000000 -1.8429 1.9025 4.8013
9.000000 -2.2424 1.9813 2.9942
10.000000 -1.1482 1.9684 7.7028
11.000000 -1.7580 1.9807 6.3092
12.000000 -1.3186 1.9486 7.0545
13.000000 -2.9911 1.9547 -0.0205
14.000000 -1.4112 2.0415 7.6081
15.000000 -2.5995 1.9166 2.0867
16.000000 -1.4608 1.9433 8.5441
17.000000 -1.3791 2.0625 8.9533
18.000000 -1.6771 1.9433 8.4947
19.000000 -1.5241 1.9642 10.3355
20.000000 -1.1997 1.9296 9.0332
4 changes: 4 additions & 0 deletions regtest/ttsketch/rt-ttmetad-2/HILLS
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#! FIELDS time phi psi sigma_phi sigma_psi height biasf
#! SET min_phi -pi
#! SET max_phi pi
20.000000 -1.199652 1.929639 0.200000 0.200000 1.119533 10.000000
4 changes: 4 additions & 0 deletions regtest/ttsketch/rt-ttmetad-2/HILLS.reference
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Original file line number Diff line number Diff line change
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#! FIELDS time phi psi sigma_phi sigma_psi height biasf
#! SET min_phi -pi
#! SET max_phi pi
20.000000 -1.199652 1.929639 0.200000 0.200000 0.956750 10.000000
1 change: 1 addition & 0 deletions regtest/ttsketch/rt-ttmetad-2/Makefile
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@@ -0,0 +1 @@
include ../../scripts/test.make
4 changes: 4 additions & 0 deletions regtest/ttsketch/rt-ttmetad-2/config
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plumed_needs=libitensor
plumed_modules=ttsketch
type=driver
arg="--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro --dump-forces forces --dump-forces-fmt %.4lf"
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