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Commit 32e36ac3 authored by Giovanni Bussi's avatar Giovanni Bussi
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Added regtest for neighborlists 

This is to probe correctness with replica exchange
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regtest/basic/rt-mpi4/COLVAR.0.reference 0 → 100644
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#! FIELDS time c c2
0.000000 116.005 116.676
0.050000 116.486 117.157
0.100000 116.670 117.238
0.150000 116.711 117.283
0.200000 116.774 117.328
0.250000 116.089 116.676
0.300000 116.571 117.157
0.350000 116.671 117.238
0.400000 116.721 117.283
0.450000 116.761 117.328
regtest/basic/rt-mpi4/COLVAR.1.reference 0 → 100644
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#! FIELDS time c c2
0.000000 116.774 117.328
0.050000 116.682 117.283
0.100000 116.670 117.238
0.150000 116.585 117.157
0.200000 116.005 116.676
0.250000 116.761 117.328
0.300000 116.721 117.283
0.350000 116.649 117.238
0.400000 116.571 117.157
0.450000 116.089 116.676
regtest/basic/rt-mpi4/COLVAR.2.reference 0 → 100644
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#! FIELDS time c c2
0.000000 116.571 117.157
0.050000 116.667 117.238
0.100000 116.005 116.676
0.150000 116.613 117.328
0.200000 116.721 117.283
0.250000 116.486 117.157
0.300000 116.670 117.238
0.350000 116.094 116.676
0.400000 116.774 117.328
0.450000 116.682 117.283
regtest/basic/rt-mpi4/Makefile 0 → 100644
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include ../../scripts/test.make
regtest/basic/rt-mpi4/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 --debug-dd
--debug-grex 3 --debug-grex-log log.grex"
regtest/basic/rt-mpi4/ff.0.reference 0 → 100644
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regtest/basic/rt-mpi4/log.grex.0.reference 0 → 100644
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0.000000 -0.202549 0.202549
0.000000 0.000000 0.000000
0.000000 0.716019 -0.716019
0.150167 -0.150167 0.000000
0.000000 0.202549 -0.202549
regtest/basic/rt-mpi4/log.grex.1.reference 0 → 100644
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0.000000 -0.202549 0.202549
0.000000 0.000000 0.000000
0.000000 0.716019 -0.716019
0.150167 -0.150167 0.000000
0.000000 0.202549 -0.202549
regtest/basic/rt-mpi4/log.grex.2.reference 0 → 100644
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0.000000 -0.202549 0.202549
0.000000 0.000000 0.000000
0.000000 0.716019 -0.716019
0.150167 -0.150167 0.000000
0.000000 0.202549 -0.202549
regtest/basic/rt-mpi4/plumed.dat 0 → 100644
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c: COORDINATION GROUPA=1-108 GROUPB=1-108 NLIST NL_STRIDE=2 NL_CUTOFF=2.0 R_0=0.5
c2: COORDINATION GROUPA=1-108 GROUPB=1-108 R_0=0.5
RESTRAINT ARG=c AT=0 SLOPE=1
PRINT ...
STRIDE=1
ARG=c,c2
FILE=COLVAR FMT=%6.3f
... PRINT
ENDPLUMED
regtest/basic/rt-mpi4/test.pdb 0 → 100644
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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
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