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Commit 93d934e4 authored by Giovanni Bussi's avatar Giovanni Bussi
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Merge commit 'f3082' into autoconf 

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	CHANGES/v2.1.txt
parents 1f1aee00 f3082f3b
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CHANGES/v2.0.txt
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......@@ -24,7 +24,7 @@ Version 2.0.1
-------------
For users:
- Fixed a bug in \ref HISTOGRAM with REWEIGHT_BIAS. Reweighting was only done when also temperature-reweighing was enabled.
- Fixed a bug in \ref HISTOGRAM with REWEIGHT_BIAS. Reweighting was only done when also temperature-reweighting was enabled.
- Fixed a bug that was sometime crashing code with domain decomposition and
non-dense simulation boxes (e.g. implicit solvent).
- Performance improvements for \ref GYRATION.
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CHANGES/v2.1.txt
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......@@ -9,6 +9,8 @@ Includes all fixes in branch 2.0 (see \ref CHANGES-2-0) up to 2.0.1.
Changes from version 2.0 which are relevant for users:
- New configuration system based on autoconf (use ./configure from root directory)
- Added WALKERS_MPI to \ref METAD, allowing to run multiple walkers in a mpi-based multi-replica framework.
- Added ACCELERATION to \ref METAD, allowing to calculate on the fly the Metadynamics acceleration factor.
- Added option PRECISION to set number of digits in \ref DUMPATOMS.
- Added NDX_FILE and NDX_GROUP to action \ref GROUP, allowing to import atom lists from ndx files.
- Several optimizations in the following actions: \ref WHOLEMOLECULES, ...
......
regtest/basic/rt-mpi6/HILLS_multi.0.reference 0 → 100644
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#! FIELDS time c d sigma_c sigma_d height biasf
#! SET multivariate false
0.100000 117.237723 1.097928 0.100000 0.200000 0.100000 1.000000
0.100000 117.237723 1.097928 0.100000 0.200000 0.100000 1.000000
0.100000 116.675711 1.162646 0.100000 0.200000 0.100000 1.000000
0.200000 117.327813 1.086855 0.100000 0.200000 0.100000 1.000000
0.200000 116.675711 1.162646 0.100000 0.200000 0.100000 1.000000
0.200000 117.282739 1.080244 0.100000 0.200000 0.100000 1.000000
0.300000 117.157418 1.130546 0.100000 0.200000 0.100000 1.000000
0.300000 117.282739 1.080244 0.100000 0.200000 0.100000 1.000000
0.300000 117.237723 1.097928 0.100000 0.200000 0.100000 1.000000
0.400000 117.282739 1.080244 0.100000 0.200000 0.100000 1.000000
0.400000 117.157418 1.130546 0.100000 0.200000 0.100000 1.000000
0.400000 117.327813 1.086855 0.100000 0.200000 0.100000 1.000000
regtest/basic/rt-mpi6/HILLS_multi.1.reference 0 → 100644
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#! FIELDS time c d sigma_c sigma_d height biasf
#! SET multivariate false
0.100000 117.237723 1.097928 0.100000 0.200000 0.100000 1.000000
0.100000 117.237723 1.097928 0.100000 0.200000 0.100000 1.000000
0.100000 116.675711 1.162646 0.100000 0.200000 0.100000 1.000000
0.200000 117.327813 1.086855 0.100000 0.200000 0.100000 1.000000
0.200000 116.675711 1.162646 0.100000 0.200000 0.100000 1.000000
0.200000 117.282739 1.080244 0.100000 0.200000 0.100000 1.000000
0.300000 117.157418 1.130546 0.100000 0.200000 0.100000 1.000000
0.300000 117.282739 1.080244 0.100000 0.200000 0.100000 1.000000
0.300000 117.237723 1.097928 0.100000 0.200000 0.100000 1.000000
0.400000 117.282739 1.080244 0.100000 0.200000 0.100000 1.000000
0.400000 117.157418 1.130546 0.100000 0.200000 0.100000 1.000000
0.400000 117.327813 1.086855 0.100000 0.200000 0.100000 1.000000
regtest/basic/rt-mpi6/HILLS_multi.2.reference 0 → 100644
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View file @ 93d934e4
#! FIELDS time c d sigma_c sigma_d height biasf
#! SET multivariate false
0.100000 117.237723 1.097928 0.100000 0.200000 0.100000 1.000000
0.100000 117.237723 1.097928 0.100000 0.200000 0.100000 1.000000
0.100000 116.675711 1.162646 0.100000 0.200000 0.100000 1.000000
0.200000 117.327813 1.086855 0.100000 0.200000 0.100000 1.000000
0.200000 116.675711 1.162646 0.100000 0.200000 0.100000 1.000000
0.200000 117.282739 1.080244 0.100000 0.200000 0.100000 1.000000
0.300000 117.157418 1.130546 0.100000 0.200000 0.100000 1.000000
0.300000 117.282739 1.080244 0.100000 0.200000 0.100000 1.000000
0.300000 117.237723 1.097928 0.100000 0.200000 0.100000 1.000000
0.400000 117.282739 1.080244 0.100000 0.200000 0.100000 1.000000
0.400000 117.157418 1.130546 0.100000 0.200000 0.100000 1.000000
0.400000 117.327813 1.086855 0.100000 0.200000 0.100000 1.000000
regtest/basic/rt-mpi6/HILLS_multi_a.0.reference 0 → 100644
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#! FIELDS time c d sigma_c_c sigma_d_d sigma_d_c height biasf
#! SET multivariate true
0.100000 117.237723 1.097928 0.131552 0.141292 -0.006049 0.100000 1.000000
0.100000 117.237723 1.097928 0.131552 0.141292 -0.006049 0.100000 1.000000
0.100000 116.675711 1.162646 0.092485 0.141408 -0.001954 0.100000 1.000000
0.200000 117.327813 1.086855 0.138834 0.141221 -0.007521 0.100000 1.000000
0.200000 116.675711 1.162646 0.092485 0.141408 -0.001954 0.100000 1.000000
0.200000 117.282739 1.080244 0.129745 0.141143 -0.008874 0.100000 1.000000
0.300000 117.157418 1.130546 0.152456 0.141400 -0.002453 0.100000 1.000000
0.300000 117.282739 1.080244 0.129745 0.141143 -0.008874 0.100000 1.000000
0.300000 117.237723 1.097928 0.131552 0.141292 -0.006049 0.100000 1.000000
0.400000 117.282739 1.080244 0.129745 0.141143 -0.008874 0.100000 1.000000
0.400000 117.157418 1.130546 0.152456 0.141400 -0.002453 0.100000 1.000000
0.400000 117.327813 1.086855 0.138834 0.141221 -0.007521 0.100000 1.000000
regtest/basic/rt-mpi6/HILLS_multi_a.1.reference 0 → 100644
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View file @ 93d934e4
#! FIELDS time c d sigma_c_c sigma_d_d sigma_d_c height biasf
#! SET multivariate true
0.100000 117.237723 1.097928 0.131552 0.141292 -0.006049 0.100000 1.000000
0.100000 117.237723 1.097928 0.131552 0.141292 -0.006049 0.100000 1.000000
0.100000 116.675711 1.162646 0.092485 0.141408 -0.001954 0.100000 1.000000
0.200000 117.327813 1.086855 0.138834 0.141221 -0.007521 0.100000 1.000000
0.200000 116.675711 1.162646 0.092485 0.141408 -0.001954 0.100000 1.000000
0.200000 117.282739 1.080244 0.129745 0.141143 -0.008874 0.100000 1.000000
0.300000 117.157418 1.130546 0.152456 0.141400 -0.002453 0.100000 1.000000
0.300000 117.282739 1.080244 0.129745 0.141143 -0.008874 0.100000 1.000000
0.300000 117.237723 1.097928 0.131552 0.141292 -0.006049 0.100000 1.000000
0.400000 117.282739 1.080244 0.129745 0.141143 -0.008874 0.100000 1.000000
0.400000 117.157418 1.130546 0.152456 0.141400 -0.002453 0.100000 1.000000
0.400000 117.327813 1.086855 0.138834 0.141221 -0.007521 0.100000 1.000000
regtest/basic/rt-mpi6/HILLS_multi_a.2.reference 0 → 100644
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#! FIELDS time c d sigma_c_c sigma_d_d sigma_d_c height biasf
#! SET multivariate true
0.100000 117.237723 1.097928 0.131552 0.141292 -0.006049 0.100000 1.000000
0.100000 117.237723 1.097928 0.131552 0.141292 -0.006049 0.100000 1.000000
0.100000 116.675711 1.162646 0.092485 0.141408 -0.001954 0.100000 1.000000
0.200000 117.327813 1.086855 0.138834 0.141221 -0.007521 0.100000 1.000000
0.200000 116.675711 1.162646 0.092485 0.141408 -0.001954 0.100000 1.000000
0.200000 117.282739 1.080244 0.129745 0.141143 -0.008874 0.100000 1.000000
0.300000 117.157418 1.130546 0.152456 0.141400 -0.002453 0.100000 1.000000
0.300000 117.282739 1.080244 0.129745 0.141143 -0.008874 0.100000 1.000000
0.300000 117.237723 1.097928 0.131552 0.141292 -0.006049 0.100000 1.000000
0.400000 117.282739 1.080244 0.129745 0.141143 -0.008874 0.100000 1.000000
0.400000 117.157418 1.130546 0.152456 0.141400 -0.002453 0.100000 1.000000
0.400000 117.327813 1.086855 0.138834 0.141221 -0.007521 0.100000 1.000000
regtest/basic/rt-mpi6/HILLS_single.0.reference 0 → 100644
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#! FIELDS time c d sigma_c sigma_d height biasf
#! SET multivariate false
0.100000 117.237723 1.097928 0.100000 0.200000 0.100000 1.000000
0.200000 117.327813 1.086855 0.100000 0.200000 0.100000 1.000000
0.300000 117.157418 1.130546 0.100000 0.200000 0.100000 1.000000
0.400000 117.282739 1.080244 0.100000 0.200000 0.100000 1.000000
regtest/basic/rt-mpi6/HILLS_single.1.reference 0 → 100644
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#! FIELDS time c d sigma_c sigma_d height biasf
#! SET multivariate false
0.100000 117.237723 1.097928 0.100000 0.200000 0.100000 1.000000
0.200000 116.675711 1.162646 0.100000 0.200000 0.100000 1.000000
0.300000 117.282739 1.080244 0.100000 0.200000 0.100000 1.000000
0.400000 117.157418 1.130546 0.100000 0.200000 0.100000 1.000000
regtest/basic/rt-mpi6/HILLS_single.2.reference 0 → 100644
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#! FIELDS time c d sigma_c sigma_d height biasf
#! SET multivariate false
0.100000 116.675711 1.162646 0.100000 0.200000 0.100000 1.000000
0.200000 117.282739 1.080244 0.100000 0.200000 0.100000 1.000000
0.300000 117.237723 1.097928 0.100000 0.200000 0.100000 1.000000
0.400000 117.327813 1.086855 0.100000 0.200000 0.100000 1.000000
regtest/basic/rt-mpi6/HILLS_single_a.0.reference 0 → 100644
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− 0
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#! FIELDS time c d sigma_c_c sigma_d_d sigma_d_c height biasf
#! SET multivariate true
0.100000 117.237723 1.097928 0.131552 0.141292 -0.006049 0.100000 1.000000
0.200000 117.327813 1.086855 0.138834 0.141221 -0.007521 0.100000 1.000000
0.300000 117.157418 1.130546 0.152456 0.141400 -0.002453 0.100000 1.000000
0.400000 117.282739 1.080244 0.129745 0.141143 -0.008874 0.100000 1.000000
regtest/basic/rt-mpi6/HILLS_single_a.1.reference 0 → 100644
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#! FIELDS time c d sigma_c_c sigma_d_d sigma_d_c height biasf
#! SET multivariate true
0.100000 117.237723 1.097928 0.131552 0.141292 -0.006049 0.100000 1.000000
0.200000 116.675711 1.162646 0.092485 0.141408 -0.001954 0.100000 1.000000
0.300000 117.282739 1.080244 0.129745 0.141143 -0.008874 0.100000 1.000000
0.400000 117.157418 1.130546 0.152456 0.141400 -0.002453 0.100000 1.000000
regtest/basic/rt-mpi6/HILLS_single_a.2.reference 0 → 100644
+ 6
− 0
View file @ 93d934e4
#! FIELDS time c d sigma_c_c sigma_d_d sigma_d_c height biasf
#! SET multivariate true
0.100000 116.675711 1.162646 0.092485 0.141408 -0.001954 0.100000 1.000000
0.200000 117.282739 1.080244 0.129745 0.141143 -0.008874 0.100000 1.000000
0.300000 117.237723 1.097928 0.131552 0.141292 -0.006049 0.100000 1.000000
0.400000 117.327813 1.086855 0.138834 0.141221 -0.007521 0.100000 1.000000
regtest/basic/rt-mpi6/Makefile 0 → 100644
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include ../../scripts/test.make
regtest/basic/rt-mpi6/colvar.0.reference 0 → 100644
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#! FIELDS time single.bias multi.bias single_a.bias multi_a.bias
0.000000 0.000000 0.000000 0.000000 0.000000
0.050000 0.000000 0.000000 0.000000 0.000000
0.100000 0.000000 0.000000 0.000000 0.000000
0.150000 0.090012 0.180024 0.093739 0.187479
0.200000 0.066541 0.133083 0.079002 0.158004
0.250000 0.000000 0.200000 0.000000 0.200000
0.300000 0.094345 0.210006 0.126986 0.268304
0.350000 0.238022 0.618046 0.265873 0.653185
0.400000 0.224483 0.604507 0.255701 0.643180
0.450000 0.279697 0.716226 0.324273 0.821471
regtest/basic/rt-mpi6/colvar.1.reference 0 → 100644
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#! FIELDS time single.bias multi.bias single_a.bias multi_a.bias
0.000000 0.000000 0.000000 0.000000 0.000000
0.050000 0.000000 0.000000 0.000000 0.000000
0.100000 0.000000 0.000000 0.000000 0.000000
0.150000 0.071481 0.142961 0.081280 0.162559
0.200000 0.000000 0.100000 0.000000 0.100000
0.250000 0.066541 0.323374 0.079002 0.351926
0.300000 0.090012 0.370315 0.093739 0.382150
0.350000 0.190012 0.618046 0.193656 0.653185
0.400000 0.115661 0.425667 0.141318 0.509622
0.450000 0.100000 0.200000 0.100669 0.201339
regtest/basic/rt-mpi6/colvar.2.reference 0 → 100644
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#! FIELDS time single.bias multi.bias single_a.bias multi_a.bias
0.000000 0.000000 0.000000 0.000000 0.000000
0.050000 0.000000 0.000000 0.000000 0.000000
0.100000 0.000000 0.000000 0.000000 0.000000
0.150000 0.000000 0.133083 0.000000 0.158004
0.200000 0.000000 0.180024 0.000000 0.187479
0.250000 0.044180 0.210006 0.060038 0.268304
0.300000 0.090012 0.356553 0.093656 0.374593
0.350000 0.100000 0.200000 0.100000 0.200669
0.400000 0.156832 0.503071 0.172924 0.576200
0.450000 0.280303 0.838978 0.288411 0.905141
regtest/basic/rt-mpi6/config 0 → 100644
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mpiprocs=6
type=driver
# this is to test a different name
arg="--plumed=plumed.dat --timestep=0.05 --ixyz trajectory.xyz --dump-forces ff --pdb test.pdb --multi 3"
regtest/basic/rt-mpi6/ff.0.reference 0 → 100644
+ 1100
− 0
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