From a25e604025cfee8ab093fbaec69fe47b44123d69 Mon Sep 17 00:00:00 2001
From: Gareth Tribello <gareth.tribello@gmail.com>
Date: Wed, 18 Sep 2013 10:27:34 +0100
Subject: [PATCH] Fixes to multicolvar neighbor list
Neighbor list in multicolvar now has three input parameters
TOL - all values less than this are ignored
NL_TOL - all values less than this are ignored until next neighbor list time
NL_STRIDE - frequency with which to update neighbor list
Neighbor list has been tested for DISTANCES and ANGLES. Still needs more
testing
---
regtest/multicolvar/rt-ang-neigh/Makefile | 1 +
.../multicolvar/rt-ang-neigh/colvar.reference | 12 +
regtest/multicolvar/rt-ang-neigh/config | 3 +
regtest/multicolvar/rt-ang-neigh/plumed.dat | 3 +
regtest/multicolvar/rt-ang-neigh/trajout.gro | 19041 ++++
regtest/multicolvar/rt-dist-neigh/Makefile | 1 +
.../rt-dist-neigh/colvar.reference | 52 +
regtest/multicolvar/rt-dist-neigh/config | 3 +
regtest/multicolvar/rt-dist-neigh/plumed.dat | 3 +
regtest/multicolvar/rt-dist-neigh/trajout.gro | 88281 ++++++++++++++++
src/manyrestraints/ManyRestraintsBase.cpp | 3 +-
src/manyrestraints/Sphere.cpp | 6 +-
src/multicolvar/ActionVolume.cpp | 33 +-
src/multicolvar/ActionVolume.h | 6 +-
src/multicolvar/AlphaBeta.cpp | 7 +-
src/multicolvar/Angles.cpp | 12 +-
src/multicolvar/Bridge.cpp | 9 +-
src/multicolvar/MultiColvar.cpp | 100 +-
src/multicolvar/MultiColvar.h | 14 +-
src/multicolvar/MultiColvarBase.cpp | 92 +-
src/multicolvar/MultiColvarBase.h | 26 +-
src/multicolvar/MultiColvarFunction.cpp | 71 +-
src/multicolvar/MultiColvarFunction.h | 31 +-
src/multicolvar/StoreCentralAtomsVessel.cpp | 2 +-
.../SecondaryStructureRMSD.cpp | 59 +-
.../SecondaryStructureRMSD.h | 6 +-
src/tools/DynamicList.h | 23 +-
src/vesselbase/ActionWithVessel.cpp | 80 +-
src/vesselbase/ActionWithVessel.h | 82 +-
src/vesselbase/Between.cpp | 4 +-
src/vesselbase/Moments.cpp | 2 +-
src/vesselbase/StoreDataVessel.cpp | 42 +-
src/vesselbase/StoreDataVessel.h | 6 +-
33 files changed, 107850 insertions(+), 266 deletions(-)
create mode 100644 regtest/multicolvar/rt-ang-neigh/Makefile
create mode 100644 regtest/multicolvar/rt-ang-neigh/colvar.reference
create mode 100644 regtest/multicolvar/rt-ang-neigh/config
create mode 100644 regtest/multicolvar/rt-ang-neigh/plumed.dat
create mode 100644 regtest/multicolvar/rt-ang-neigh/trajout.gro
create mode 100644 regtest/multicolvar/rt-dist-neigh/Makefile
create mode 100644 regtest/multicolvar/rt-dist-neigh/colvar.reference
create mode 100644 regtest/multicolvar/rt-dist-neigh/config
create mode 100644 regtest/multicolvar/rt-dist-neigh/plumed.dat
create mode 100644 regtest/multicolvar/rt-dist-neigh/trajout.gro
diff --git a/regtest/multicolvar/rt-ang-neigh/Makefile b/regtest/multicolvar/rt-ang-neigh/Makefile
new file mode 100644
index 000000000..3703b27ce
--- /dev/null
+++ b/regtest/multicolvar/rt-ang-neigh/Makefile
@@ -0,0 +1 @@
+include ../../scripts/test.make
diff --git a/regtest/multicolvar/rt-ang-neigh/colvar.reference b/regtest/multicolvar/rt-ang-neigh/colvar.reference
new file mode 100644
index 000000000..825cad185
--- /dev/null
+++ b/regtest/multicolvar/rt-ang-neigh/colvar.reference
@@ -0,0 +1,12 @@
+#! FIELDS time a1.between-1 a1.between-2 a1.between-3 a2.between-1 a2.between-2 a2.between-3
+ 0.000000 0.0605 18.5048 5.6674 0.0605 18.5048 5.6674
+ 1.000000 0.1125 16.6779 5.1212 0.0855 16.6073 5.1203
+ 2.000000 0.2972 17.8013 5.7915 0.2965 17.7994 5.7912
+ 3.000000 0.1657 16.7803 7.0126 0.1655 16.7797 7.0125
+ 4.000000 0.0758 19.0966 5.0760 0.0758 19.0964 5.0759
+ 5.000000 0.0518 17.0844 4.8058 0.0518 17.0843 4.8058
+ 6.000000 0.0466 17.6176 5.5832 0.0465 17.6175 5.5832
+ 7.000000 0.0583 18.0687 4.8021 0.0583 18.0687 4.8021
+ 8.000000 0.0541 15.8351 4.9973 0.0541 15.8350 4.9973
+ 9.000000 0.2105 16.5103 5.6424 0.2102 16.5092 5.6423
+ 10.000000 0.0693 18.5251 5.3055 0.0693 18.5251 5.3055
diff --git a/regtest/multicolvar/rt-ang-neigh/config b/regtest/multicolvar/rt-ang-neigh/config
new file mode 100644
index 000000000..de5d8ff6b
--- /dev/null
+++ b/regtest/multicolvar/rt-ang-neigh/config
@@ -0,0 +1,3 @@
+type=driver
+# this is to test a different name
+arg="--plumed plumed.dat --igro trajout.gro"
diff --git a/regtest/multicolvar/rt-ang-neigh/plumed.dat b/regtest/multicolvar/rt-ang-neigh/plumed.dat
new file mode 100644
index 000000000..8b1a28b5d
--- /dev/null
+++ b/regtest/multicolvar/rt-ang-neigh/plumed.dat
@@ -0,0 +1,3 @@
+ANGLES GROUPA=1-20:4 GROUPB=1-500:4 SWITCH={EXP D_0=0.3 R_0=0.02} HISTOGRAM={GAUSSIAN LOWER=0 UPPER=pi NBINS=3 SMEAR=0.2} TOL=1E-6 LABEL=a1
+ANGLES GROUPA=1-20:4 GROUPB=1-500:4 SWITCH={EXP D_0=0.3 R_0=0.02} HISTOGRAM={GAUSSIAN LOWER=0 UPPER=pi NBINS=3 SMEAR=0.2} TOL=1E-6 NL_TOL=1E-15 NL_STRIDE=10 LABEL=a2
+PRINT ARG=a1.*,a2.* FILE=colvar FMT=%8.4f
diff --git a/regtest/multicolvar/rt-ang-neigh/trajout.gro b/regtest/multicolvar/rt-ang-neigh/trajout.gro
new file mode 100644
index 000000000..a8149f407
--- /dev/null
+++ b/regtest/multicolvar/rt-ang-neigh/trajout.gro
@@ -0,0 +1,19041 @@
+Generated by trjconv : water tip4p/2005 t= 0.00000
+ 1728
+ 1water OW 1 1.783 2.094 1.523
+ 1water MW 2 1.772 2.088 1.514
+ 1water HW 3 1.775 2.004 1.492
+ 1water HW 4 1.708 2.140 1.486
+ 2water OW 5 1.815 1.785 1.889
+ 2water MW 6 1.805 1.790 1.878
+ 2water HW 7 1.808 1.873 1.851
+ 2water HW 8 1.746 1.735 1.846
+ 3water OW 9 2.001 1.689 1.496
+ 3water MW 10 2.013 1.684 1.488
+ 3water HW 11 2.011 1.602 1.456
+ 3water HW 12 2.083 1.734 1.476
+ 4water OW 13 1.964 2.194 1.920
+ 4water MW 14 1.975 2.192 1.930
+ 4water HW 15 2.045 2.144 1.909
+ 4water HW 16 1.968 2.227 2.010
+ 5water OW 17 2.008 2.208 1.419
+ 5water MW 18 1.999 2.204 1.407
+ 5water HW 19 2.021 2.226 1.326
+ 5water HW 20 1.926 2.159 1.423
+ 6water OW 21 2.033 1.684 1.756
+ 6water MW 22 2.021 1.690 1.748
+ 6water HW 23 2.021 1.686 1.661
+ 6water HW 24 1.954 1.724 1.792
+ 7water OW 25 1.775 1.830 1.400
+ 7water MW 26 1.785 1.824 1.390
+ 7water HW 27 1.850 1.773 1.417
+ 7water HW 28 1.774 1.841 1.305
+ 8water OW 29 1.782 2.041 1.782
+ 8water MW 30 1.793 2.051 1.777
+ 8water HW 31 1.801 2.065 1.691
+ 8water HW 32 1.846 2.090 1.833
+ 9water OW 33 2.226 2.092 1.531
+ 9water MW 34 2.213 2.096 1.539
+ 9water HW 35 2.142 2.121 1.496
+ 9water HW 36 2.214 2.090 1.626
+ 10water OW 37 2.233 1.816 1.879
+ 10water MW 38 2.235 1.804 1.870
+ 10water HW 39 2.164 1.759 1.844
+ 10water HW 40 2.314 1.780 1.843
+ 11water OW 41 2.480 1.722 1.505
+ 11water MW 42 2.478 1.734 1.496
+ 11water HW 43 2.398 1.762 1.475
+ 11water HW 44 2.549 1.777 1.468
+ 12water OW 45 2.414 2.218 1.873
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+ 12water HW 47 2.413 2.306 1.836
+ 12water HW 48 2.499 2.182 1.847
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+ 13water MW 50 2.435 2.251 1.437
+ 13water HW 51 2.443 2.335 1.458
+ 13water HW 52 2.363 2.206 1.458
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+ 14water MW 54 2.465 1.682 1.768
+ 14water HW 55 2.464 1.706 1.684
+ 14water HW 56 2.476 1.599 1.791
+ 15water OW 57 2.239 1.835 1.427
+ 15water MW 58 2.240 1.848 1.419
+ 15water HW 59 2.245 1.924 1.461
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+ 16water HW 63 2.194 1.980 1.832
+ 16water HW 64 2.267 2.112 1.831
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+ 17water HW 68 1.775 2.021 -0.025
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+ 18water HW 71 1.815 1.796 0.331
+ 18water HW 72 1.666 1.774 0.351
+ 19water OW 73 1.993 1.698 0.031
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+ 19water HW 76 2.065 1.758 0.012
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+ 22water HW 88 2.045 1.738 0.331
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+ 23water HW 91 1.785 1.825 2.059
+ 23water HW 92 1.839 1.808 2.199
+ 24water OW 93 1.802 2.087 0.282
+ 24water MW 94 1.810 2.083 0.295
+ 24water HW 95 1.884 2.123 0.315
+ 24water HW 96 1.777 2.021 0.347
+ 25water OW 97 2.206 2.130 0.049
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+ 25water HW 99 2.275 2.186 0.012
+ 25water HW 100 2.206 2.052 -0.007
+ 26water OW 101 2.212 1.817 0.383
+ 26water MW 102 2.223 1.810 0.391
+ 26water HW 103 2.221 1.814 0.478
+ 26water HW 104 2.285 1.764 0.351
+ 27water OW 105 2.456 1.733 0.013
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+ 27water HW 108 2.436 1.707 0.103
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+ 30water HW 120 2.520 1.747 0.323
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+ 31water HW 123 2.218 1.870 2.055
+ 31water HW 124 2.293 1.826 2.179
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+ 33water HW 131 1.778 2.139 0.809
+ 33water HW 132 1.870 2.152 0.689
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+ 34water MW 134 1.801 1.864 1.121
+ 34water HW 135 1.780 1.934 1.073
+ 34water HW 136 1.866 1.812 1.097
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+ 35water MW 138 2.016 1.712 0.763
+ 35water HW 139 1.953 1.760 0.728
+ 35water HW 140 2.020 1.626 0.749
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+ 36water HW 144 2.013 2.303 1.104
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+ 37water MW 146 2.050 2.203 0.670
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+ 38water OW 149 2.037 1.723 1.050
+ 38water MW 150 2.033 1.714 1.038
+ 38water HW 151 2.015 1.630 1.048
+ 38water HW 152 2.029 1.751 0.959
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+ 39water MW 154 1.809 1.841 0.652
+ 39water HW 155 1.799 1.833 0.566
+ 39water HW 156 1.817 1.919 0.689
+ 40water OW 157 1.778 2.113 0.994
+ 40water MW 158 1.776 2.121 1.007
+ 40water HW 159 1.696 2.148 1.030
+ 40water HW 160 1.845 2.142 1.055
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+ 41water HW 163 2.270 2.076 0.875
+ 41water HW 164 2.339 2.117 0.746
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+ 42water MW 166 2.252 1.844 1.131
+ 42water HW 167 2.325 1.806 1.101
+ 42water HW 168 2.174 1.808 1.115
+ 43water OW 169 2.495 1.673 0.757
+ 43water MW 170 2.495 1.685 0.747
+ 43water HW 171 2.420 1.719 0.720
+ 43water HW 172 2.571 1.717 0.718
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+ 47water OW 185 2.256 1.819 0.656
+ 47water MW 186 2.246 1.826 0.666
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+ 74water HW 295 2.343 0.223 0.357
+ 74water HW 296 2.252 0.266 0.470
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+ 75water MW 298 2.503 0.154 2.215
+ 75water HW 299 2.581 0.191 2.203
+ 75water HW 300 2.493 0.068 2.206
+ 76water OW 301 2.503 0.610 0.393
+ 76water MW 302 2.502 0.623 0.401
+ 76water HW 303 2.511 0.620 0.488
+ 76water HW 304 2.491 0.699 0.360
+ 77water OW 305 2.480 0.687 2.138
+ 77water MW 306 2.468 0.681 2.130
+ 77water HW 307 2.403 0.643 2.173
+ 77water HW 308 2.469 0.682 2.043
+ 78water OW 309 2.494 0.142 0.293
+ 78water MW 310 2.490 0.129 0.286
+ 78water HW 311 2.474 0.128 0.200
+ 78water HW 312 2.486 0.055 0.333
+ 79water OW 313 2.263 0.289 2.128
+ 79water MW 314 2.260 0.280 2.140
+ 79water HW 315 2.179 0.269 2.168
+ 79water HW 316 2.327 0.241 2.181
+ 80water OW 317 2.262 0.514 0.283
+ 80water MW 318 2.271 0.504 0.291
+ 80water HW 319 2.349 0.531 0.318
+ 80water HW 320 2.242 0.424 0.310
+ 81water OW 321 1.826 0.540 0.736
+ 81water MW 322 1.814 0.534 0.729
+ 81water HW 323 1.750 0.587 0.701
+ 81water HW 324 1.809 0.448 0.716
+ 82water OW 325 1.816 0.270 1.127
+ 82water MW 326 1.805 0.278 1.120
+ 82water HW 327 1.813 0.363 1.106
+ 82water HW 328 1.733 0.236 1.093
+ 83water OW 329 1.978 0.123 0.740
+ 83water MW 330 1.989 0.115 0.732
+ 83water HW 331 1.984 0.028 0.728
+ 83water HW 332 2.054 0.158 0.694
+ 84water OW 333 2.041 0.633 1.123
+ 84water MW 334 2.051 0.625 1.132
+ 84water HW 335 2.043 0.626 1.218
+ 84water HW 336 2.115 0.580 1.093
+ 85water OW 337 2.063 0.652 0.671
+ 85water MW 338 2.051 0.648 0.662
+ 85water HW 339 1.978 0.618 0.700
+ 85water HW 340 2.055 0.659 0.576
+ 86water OW 341 2.012 0.115 1.009
+ 86water MW 342 2.000 0.121 1.002
+ 86water HW 343 1.940 0.165 1.047
+ 86water HW 344 1.994 0.113 0.915
+ 87water OW 345 1.769 0.270 0.660
+ 87water MW 346 1.768 0.257 0.668
+ 87water HW 347 1.840 0.211 0.686
+ 87water HW 348 1.690 0.231 0.697
+ 88water OW 349 1.799 0.523 1.013
+ 88water MW 350 1.810 0.531 1.005
+ 88water HW 351 1.877 0.567 1.046
+ 88water HW 352 1.802 0.536 0.918
+ 89water OW 353 2.278 0.523 0.754
+ 89water MW 354 2.268 0.528 0.765
+ 89water HW 355 2.201 0.578 0.741
+ 89water HW 356 2.282 0.509 0.849
+ 90water OW 357 2.261 0.216 1.098
+ 90water MW 358 2.248 0.212 1.105
+ 90water HW 359 2.241 0.218 1.192
+ 90water HW 360 2.180 0.186 1.057
+ 91water OW 361 2.444 0.132 0.744
+ 91water MW 362 2.458 0.133 0.751
+ 91water HW 363 2.462 0.121 0.837
+ 91water HW 364 2.530 0.149 0.705
+ 92water OW 365 2.471 0.645 1.091
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+ 2.71084 2.34766 2.21339
+Generated by trjconv : water tip4p/2005 t= 10.00000
+ 1728
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+ 2.71084 2.34766 2.21339
+Generated by trjconv : water tip4p/2005 t= 20.00000
+ 1728
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+ 2.71084 2.34766 2.21339
+Generated by trjconv : water tip4p/2005 t= 30.00000
+ 1728
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+ 2.71084 2.34766 2.21339
+Generated by trjconv : water tip4p/2005 t= 40.00000
+ 1728
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+ 2.71084 2.34766 2.21339
+Generated by trjconv : water tip4p/2005 t= 50.00000
+ 1728
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+ 2.71084 2.34766 2.21339
+Generated by trjconv : water tip4p/2005 t= 60.00000
+ 1728
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+ 2.71084 2.34766 2.21339
+Generated by trjconv : water tip4p/2005 t= 70.00000
+ 1728
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+ 432water HW 1728 1.249 1.178 1.021
+ 2.71084 2.34766 2.21339
+Generated by trjconv : water tip4p/2005 t= 80.00000
+ 1728
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+ 2.71084 2.34766 2.21339
+Generated by trjconv : water tip4p/2005 t= 90.00000
+ 1728
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+ 2.71084 2.34766 2.21339
+Generated by trjconv : water tip4p/2005 t= 100.00000
+ 1728
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+ 337water HW 1348 0.818 0.535 1.587
+ 338water OW 1349 0.858 0.235 1.792
+ 338water MW 1350 0.859 0.249 1.799
+ 338water HW 1351 0.863 0.321 1.750
+ 338water HW 1352 0.860 0.254 1.886
+ 339water OW 1353 1.087 0.158 1.456
+ 339water MW 1354 1.099 0.158 1.466
+ 339water HW 1355 1.093 0.110 1.539
+ 339water HW 1356 1.171 0.203 1.449
+ 340water OW 1357 1.057 0.648 1.867
+ 340water MW 1358 1.057 0.661 1.875
+ 340water HW 1359 1.044 0.738 1.838
+ 340water HW 1360 1.068 0.654 1.962
+ 341water OW 1361 1.046 0.656 1.454
+ 341water MW 1362 1.060 0.652 1.447
+ 341water HW 1363 1.068 0.652 1.360
+ 341water HW 1364 1.127 0.631 1.498
+ 342water OW 1365 1.097 0.113 1.742
+ 342water MW 1366 1.088 0.108 1.753
+ 342water HW 1367 1.026 0.159 1.788
+ 342water HW 1368 1.101 0.027 1.782
+ 343water OW 1369 0.847 0.270 1.398
+ 343water MW 1370 0.857 0.279 1.406
+ 343water HW 1371 0.932 0.247 1.436
+ 343water HW 1372 0.837 0.363 1.419
+ 344water OW 1373 0.840 0.508 1.755
+ 344water MW 1374 0.840 0.518 1.767
+ 344water HW 1375 0.916 0.551 1.793
+ 344water HW 1376 0.767 0.535 1.811
+ 345water OW 1377 1.299 0.574 1.525
+ 345water MW 1378 1.302 0.561 1.531
+ 345water HW 1379 1.312 0.493 1.477
+ 345water HW 1380 1.311 0.550 1.617
+ 346water OW 1381 1.331 0.266 1.878
+ 346water MW 1382 1.319 0.274 1.871
+ 346water HW 1383 1.331 0.358 1.849
+ 346water HW 1384 1.244 0.234 1.854
+ 347water OW 1385 1.528 0.141 1.455
+ 347water MW 1386 1.538 0.149 1.464
+ 347water HW 1387 1.530 0.145 1.550
+ 347water HW 1388 1.603 0.195 1.427
+ 348water OW 1389 1.507 0.688 1.879
+ 348water MW 1390 1.518 0.683 1.888
+ 348water HW 1391 1.585 0.637 1.857
+ 348water HW 1392 1.514 0.703 1.973
+ 349water OW 1393 1.540 0.689 1.433
+ 349water MW 1394 1.532 0.702 1.438
+ 349water HW 1395 1.566 0.781 1.427
+ 349water HW 1396 1.454 0.692 1.474
+ 350water OW 1397 1.568 0.133 1.745
+ 350water MW 1398 1.558 0.128 1.756
+ 350water HW 1399 1.565 0.048 1.788
+ 350water HW 1400 1.495 0.182 1.784
+ 351water OW 1401 1.338 0.326 1.402
+ 351water MW 1402 1.346 0.318 1.391
+ 351water HW 1403 1.328 0.331 1.307
+ 351water HW 1404 1.408 0.261 1.416
+ 352water OW 1405 1.293 0.513 1.815
+ 352water MW 1406 1.292 0.527 1.821
+ 352water HW 1407 1.363 0.565 1.854
+ 352water HW 1408 1.215 0.569 1.822
+ 353water OW 1409 0.899 0.477 2.222
+ 353water MW 1410 0.899 0.491 2.215
+ 353water HW 1411 0.972 0.532 2.193
+ 353water HW 1412 0.821 0.528 2.200
+ 354water OW 1413 0.866 0.238 0.384
+ 354water MW 1414 0.878 0.242 0.375
+ 354water HW 1415 0.881 0.322 0.340
+ 354water HW 1416 0.942 0.185 0.359
+ 355water OW 1417 1.055 0.151 2.228
+ 355water MW 1418 1.048 0.143 2.217
+ 355water HW 1419 1.053 0.056 2.217
+ 355water HW 1420 0.999 0.184 2.158
+ 356water OW 1421 1.125 0.676 0.429
+ 356water MW 1422 1.116 0.681 0.418
+ 356water HW 1423 1.060 0.627 0.378
+ 356water HW 1424 1.123 0.764 0.392
+ 357water OW 1425 1.101 0.665 2.163
+ 357water MW 1426 1.113 0.672 2.171
+ 357water HW 1427 1.104 0.755 2.196
+ 357water HW 1428 1.186 0.628 2.188
+ 358water OW 1429 1.102 0.126 0.306
+ 358water MW 1430 1.111 0.134 0.297
+ 358water HW 1431 1.095 0.144 0.212
+ 358water HW 1432 1.182 0.171 0.334
+ 359water OW 1433 0.845 0.262 2.072
+ 359water MW 1434 0.836 0.267 2.083
+ 359water HW 1435 0.762 0.227 2.105
+ 359water HW 1436 0.863 0.339 2.126
+ 360water OW 1437 0.927 0.531 0.285
+ 360water MW 1438 0.914 0.532 0.277
+ 360water HW 1439 0.843 0.565 0.314
+ 360water HW 1440 0.912 0.504 0.194
+ 361water OW 1441 1.336 0.527 0.074
+ 361water MW 1442 1.338 0.514 0.082
+ 361water HW 1443 1.327 0.511 0.168
+ 361water HW 1444 1.358 0.442 0.037
+ 362water OW 1445 1.289 0.280 0.423
+ 362water MW 1446 1.302 0.283 0.415
+ 362water HW 1447 1.358 0.218 0.400
+ 362water HW 1448 1.318 0.363 0.384
+ 363water OW 1449 1.519 0.100 0.069
+ 363water MW 1450 1.508 0.109 0.076
+ 363water HW 1451 1.454 0.156 0.027
+ 363water HW 1452 1.499 0.108 0.163
+ 364water OW 1453 1.535 0.702 0.350
+ 364water MW 1454 1.537 0.712 0.361
+ 364water HW 1455 1.551 0.689 0.444
+ 364water HW 1456 1.532 0.797 0.339
+ 365water OW 1457 1.493 0.716 2.184
+ 365water MW 1458 1.493 0.702 2.190
+ 365water HW 1459 1.566 0.654 2.186
+ 365water HW 1460 1.420 0.669 2.225
+ 366water OW 1461 1.499 0.114 0.343
+ 366water MW 1462 1.512 0.112 0.352
+ 366water HW 1463 1.523 0.038 0.395
+ 366water HW 1464 1.574 0.174 0.353
+ 367water OW 1465 1.315 0.267 2.172
+ 367water MW 1466 1.304 0.262 2.162
+ 367water HW 1467 1.222 0.247 2.188
+ 367water HW 1468 1.326 0.255 2.078
+ 368water OW 1469 1.335 0.530 0.343
+ 368water MW 1470 1.335 0.545 0.345
+ 368water HW 1471 1.259 0.585 0.360
+ 368water HW 1472 1.408 0.592 0.338
+ 369water OW 1473 0.900 0.477 0.751
+ 369water MW 1474 0.891 0.469 0.741
+ 369water HW 1475 0.919 0.390 0.715
+ 369water HW 1476 0.817 0.502 0.710
+ 370water OW 1477 0.868 0.201 1.111
+ 370water MW 1478 0.880 0.201 1.121
+ 370water HW 1479 0.957 0.173 1.093
+ 370water HW 1480 0.870 0.228 1.203
+ 371water OW 1481 1.090 0.050 0.768
+ 371water MW 1482 1.080 0.046 0.757
+ 371water HW 1483 1.010 0.095 0.740
+ 371water HW 1484 1.094 -0.028 0.714
+ 372water OW 1485 1.068 0.656 1.159
+ 372water MW 1486 1.071 0.646 1.149
+ 372water HW 1487 1.154 0.632 1.125
+ 372water HW 1488 1.007 0.598 1.114
+ 373water OW 1489 1.105 0.662 0.701
+ 373water MW 1490 1.095 0.655 0.692
+ 373water HW 1491 1.103 0.661 0.605
+ 373water HW 1492 1.029 0.610 0.728
+ 374water OW 1493 1.137 0.113 1.035
+ 374water MW 1494 1.143 0.122 1.024
+ 374water HW 1495 1.204 0.181 1.045
+ 374water HW 1496 1.115 0.114 0.942
+ 375water OW 1497 0.877 0.186 0.649
+ 375water MW 1498 0.864 0.187 0.641
+ 375water HW 1499 0.790 0.159 0.677
+ 375water HW 1500 0.865 0.217 0.559
+ 376water OW 1501 0.881 0.466 1.034
+ 376water MW 1502 0.881 0.453 1.026
+ 376water HW 1503 0.889 0.460 0.939
+ 376water HW 1504 0.869 0.375 1.063
+ 377water OW 1505 1.337 0.486 0.794
+ 377water MW 1506 1.324 0.480 0.786
+ 377water HW 1507 1.320 0.395 0.769
+ 377water HW 1508 1.259 0.534 0.764
+ 378water OW 1509 1.339 0.295 1.106
+ 378water MW 1510 1.351 0.302 1.102
+ 378water HW 1511 1.353 0.389 1.106
+ 378water HW 1512 1.420 0.258 1.072
+ 379water OW 1513 1.543 0.129 0.764
+ 379water MW 1514 1.532 0.120 0.758
+ 379water HW 1515 1.542 0.035 0.743
+ 379water HW 1516 1.455 0.159 0.742
+ 380water OW 1517 1.574 0.707 1.164
+ 380water MW 1518 1.580 0.696 1.173
+ 380water HW 1519 1.640 0.641 1.142
+ 380water HW 1520 1.554 0.691 1.256
+ 381water OW 1521 1.587 0.642 0.624
+ 381water MW 1522 1.577 0.649 0.633
+ 381water HW 1523 1.586 0.732 0.655
+ 381water HW 1524 1.507 0.604 0.658
+ 382water OW 1525 1.551 0.153 1.033
+ 382water MW 1526 1.550 0.140 1.024
+ 382water HW 1527 1.557 0.145 0.938
+ 382water HW 1528 1.537 0.063 1.064
+ 383water OW 1529 1.293 0.247 0.697
+ 383water MW 1530 1.285 0.239 0.687
+ 383water HW 1531 1.232 0.177 0.719
+ 383water HW 1532 1.291 0.252 0.601
+ 384water OW 1533 1.323 0.583 1.074
+ 384water MW 1534 1.333 0.589 1.064
+ 384water HW 1535 1.333 0.560 0.982
+ 384water HW 1536 1.387 0.653 1.089
+ 385water OW 1537 0.872 1.288 1.491
+ 385water MW 1538 0.865 1.276 1.498
+ 385water HW 1539 0.831 1.289 1.578
+ 385water HW 1540 0.861 1.198 1.460
+ 386water OW 1541 0.830 1.048 1.884
+ 386water MW 1542 0.832 1.062 1.892
+ 386water HW 1543 0.845 1.058 1.978
+ 386water HW 1544 0.830 1.138 1.850
+ 387water OW 1545 1.065 0.924 1.490
+ 387water MW 1546 1.062 0.913 1.500
+ 387water HW 1547 1.051 0.933 1.584
+ 387water HW 1548 1.057 0.830 1.473
+ 388water OW 1549 1.048 1.451 1.827
+ 388water MW 1550 1.048 1.464 1.835
+ 388water HW 1551 1.056 1.465 1.922
+ 388water HW 1552 1.035 1.539 1.792
+ 389water OW 1553 1.114 1.396 1.393
+ 389water MW 1554 1.115 1.388 1.407
+ 389water HW 1555 1.193 1.366 1.439
+ 389water HW 1556 1.042 1.367 1.449
+ 390water OW 1557 1.042 0.915 1.772
+ 390water MW 1558 1.043 0.925 1.783
+ 390water HW 1559 1.117 0.941 1.826
+ 390water HW 1560 0.970 0.970 1.802
+ 391water OW 1561 0.845 1.043 1.373
+ 391water MW 1562 0.849 1.035 1.385
+ 391water HW 1563 0.787 0.992 1.429
+ 391water HW 1564 0.932 1.033 1.412
+ 392water OW 1565 0.829 1.281 1.776
+ 392water MW 1566 0.830 1.292 1.787
+ 392water HW 1567 0.757 1.328 1.820
+ 392water HW 1568 0.908 1.320 1.812
+ 393water OW 1569 1.311 1.255 1.528
+ 393water MW 1570 1.318 1.266 1.536
+ 393water HW 1571 1.374 1.319 1.497
+ 393water HW 1572 1.298 1.276 1.620
+ 394water OW 1573 1.264 1.037 1.881
+ 394water MW 1574 1.275 1.044 1.873
+ 394water HW 1575 1.348 1.002 1.849
+ 394water HW 1576 1.262 1.127 1.849
+ 395water OW 1577 1.560 0.948 1.502
+ 395water MW 1578 1.545 0.950 1.507
+ 395water HW 1579 1.479 0.945 1.451
+ 395water HW 1580 1.531 0.968 1.591
+ 396water OW 1581 1.500 1.466 1.847
+ 396water MW 1582 1.511 1.461 1.857
+ 396water HW 1583 1.583 1.424 1.826
+ 396water HW 1584 1.499 1.472 1.942
+ 397water OW 1585 1.498 1.456 1.473
+ 397water MW 1586 1.498 1.468 1.463
+ 397water HW 1587 1.506 1.549 1.494
+ 397water HW 1588 1.492 1.454 1.378
+ 398water OW 1589 1.511 0.964 1.784
+ 398water MW 1590 1.522 0.960 1.794
+ 398water HW 1591 1.585 1.019 1.812
+ 398water HW 1592 1.519 0.884 1.837
+ 399water OW 1593 1.318 1.005 1.375
+ 399water MW 1594 1.308 1.013 1.383
+ 399water HW 1595 1.231 0.980 1.406
+ 399water HW 1596 1.330 1.094 1.407
+ 400water OW 1597 1.264 1.308 1.811
+ 400water MW 1598 1.263 1.323 1.811
+ 400water HW 1599 1.336 1.371 1.804
+ 400water HW 1600 1.185 1.362 1.818
+ 401water OW 1601 0.887 1.349 0.062
+ 401water MW 1602 0.884 1.360 0.051
+ 401water HW 1603 0.802 1.376 0.025
+ 401water HW 1604 0.951 1.402 0.015
+ 402water OW 1605 0.851 1.016 0.417
+ 402water MW 1606 0.850 1.031 0.422
+ 402water HW 1607 0.853 1.042 0.509
+ 402water HW 1608 0.846 1.099 0.368
+ 403water OW 1609 1.065 0.921 0.050
+ 403water MW 1610 1.076 0.929 0.057
+ 403water HW 1611 1.136 0.973 0.012
+ 403water HW 1612 1.074 0.934 0.144
+ 404water OW 1613 1.087 1.466 0.445
+ 404water MW 1614 1.075 1.463 0.454
+ 404water HW 1615 1.085 1.476 0.540
+ 404water HW 1616 1.000 1.433 0.422
+ 405water OW 1617 1.070 1.475 2.118
+ 405water MW 1618 1.079 1.482 2.129
+ 405water HW 1619 1.072 1.567 2.145
+ 405water HW 1620 1.134 1.432 2.174
+ 406water OW 1621 1.089 0.911 0.336
+ 406water MW 1622 1.087 0.926 0.341
+ 406water HW 1623 1.155 0.980 0.345
+ 406water HW 1624 1.007 0.953 0.364
+ 407water OW 1625 0.858 1.070 2.185
+ 407water MW 1626 0.868 1.076 2.196
+ 407water HW 1627 0.936 1.028 2.221
+ 407water HW 1628 0.853 1.154 2.231
+ 408water OW 1629 0.865 1.280 0.348
+ 408water MW 1630 0.858 1.288 0.337
+ 408water HW 1631 0.898 1.304 0.262
+ 408water HW 1632 0.777 1.318 0.351
+ 409water OW 1633 1.270 1.345 0.024
+ 409water MW 1634 1.266 1.333 0.033
+ 409water HW 1635 1.246 1.258 -0.007
+ 409water HW 1636 1.259 1.341 0.119
+ 410water OW 1637 1.279 1.088 0.395
+ 410water MW 1638 1.289 1.097 0.387
+ 410water HW 1639 1.370 1.070 0.371
+ 410water HW 1640 1.263 1.176 0.362
+ 411water OW 1641 1.529 0.992 0.065
+ 411water MW 1642 1.534 0.982 0.055
+ 411water HW 1643 1.597 1.004 -0.001
+ 411water HW 1644 1.498 0.903 0.052
+ 412water OW 1645 1.513 1.466 0.347
+ 412water MW 1646 1.524 1.462 0.356
+ 412water HW 1647 1.600 1.434 0.322
+ 412water HW 1648 1.515 1.470 0.442
+ 413water OW 1649 1.514 1.467 2.155
+ 413water MW 1650 1.504 1.477 2.160
+ 413water HW 1651 1.420 1.454 2.168
+ 413water HW 1652 1.529 1.559 2.178
+ 414water OW 1653 1.542 0.986 0.338
+ 414water MW 1654 1.554 0.993 0.330
+ 414water HW 1655 1.623 1.020 0.376
+ 414water HW 1656 1.549 1.008 0.245
+ 415water OW 1657 1.258 1.072 2.163
+ 415water MW 1658 1.270 1.069 2.154
+ 415water HW 1659 1.348 1.066 2.193
+ 415water HW 1660 1.262 1.052 2.069
+ 416water OW 1661 1.268 1.346 0.300
+ 416water MW 1662 1.273 1.356 0.311
+ 416water HW 1663 1.219 1.383 0.374
+ 416water HW 1664 1.355 1.384 0.308
+ 417water OW 1665 0.840 1.318 0.767
+ 417water MW 1666 0.843 1.305 0.774
+ 417water HW 1667 0.844 1.231 0.727
+ 417water HW 1668 0.857 1.303 0.860
+ 418water OW 1669 0.791 1.013 1.098
+ 418water MW 1670 0.795 1.026 1.105
+ 418water HW 1671 0.816 1.095 1.056
+ 418water HW 1672 0.797 1.031 1.192
+ 419water OW 1673 1.056 0.930 0.771
+ 419water MW 1674 1.057 0.917 0.779
+ 419water HW 1675 1.053 0.917 0.866
+ 419water HW 1676 1.068 0.843 0.735
+ 420water OW 1677 1.109 1.431 1.126
+ 420water MW 1678 1.120 1.422 1.132
+ 420water HW 1679 1.119 1.406 1.218
+ 420water HW 1680 1.183 1.388 1.082
+ 421water OW 1681 1.084 1.459 0.715
+ 421water MW 1682 1.072 1.464 0.723
+ 421water HW 1683 1.003 1.412 0.734
+ 421water HW 1684 1.070 1.546 0.754
+ 422water OW 1685 1.065 0.903 1.053
+ 422water MW 1686 1.055 0.896 1.063
+ 422water HW 1687 0.980 0.937 1.081
+ 422water HW 1688 1.072 0.818 1.096
+ 423water OW 1689 0.835 1.061 0.701
+ 423water MW 1690 0.838 1.046 0.704
+ 423water HW 1691 0.772 0.989 0.714
+ 423water HW 1692 0.921 1.020 0.712
+ 424water OW 1693 0.867 1.275 1.030
+ 424water MW 1694 0.871 1.289 1.037
+ 424water HW 1695 0.953 1.316 1.041
+ 424water HW 1696 0.807 1.335 1.073
+ 425water OW 1697 1.346 1.278 0.735
+ 425water MW 1698 1.332 1.275 0.730
+ 425water HW 1699 1.274 1.338 0.715
+ 425water HW 1700 1.311 1.191 0.718
+ 426water OW 1701 1.328 1.008 1.108
+ 426water MW 1702 1.316 1.002 1.116
+ 426water HW 1703 1.321 1.003 1.203
+ 426water HW 1704 1.246 0.969 1.076
+ 427water OW 1705 1.533 0.902 0.708
+ 427water MW 1706 1.520 0.903 0.717
+ 427water HW 1707 1.442 0.916 0.682
+ 427water HW 1708 1.530 0.895 0.803
+ 428water OW 1709 1.525 1.418 1.209
+ 428water MW 1710 1.514 1.423 1.198
+ 428water HW 1711 1.531 1.498 1.156
+ 428water HW 1712 1.440 1.379 1.184
+ 429water OW 1713 1.543 1.470 0.630
+ 429water MW 1714 1.533 1.471 0.642
+ 429water HW 1715 1.521 1.545 0.685
+ 429water HW 1716 1.492 1.398 0.667
+ 430water OW 1717 1.544 0.933 0.987
+ 430water MW 1718 1.537 0.928 0.999
+ 430water HW 1719 1.466 0.968 1.029
+ 430water HW 1720 1.570 0.859 1.041
+ 431water OW 1721 1.289 1.007 0.673
+ 431water MW 1722 1.275 1.008 0.667
+ 431water HW 1723 1.203 0.994 0.713
+ 431water HW 1724 1.269 1.034 0.583
+ 432water OW 1725 1.321 1.287 1.032
+ 432water MW 1726 1.322 1.275 1.022
+ 432water HW 1727 1.349 1.285 0.940
+ 432water HW 1728 1.301 1.196 1.053
+ 2.71084 2.34766 2.21339
diff --git a/regtest/multicolvar/rt-dist-neigh/Makefile b/regtest/multicolvar/rt-dist-neigh/Makefile
new file mode 100644
index 000000000..3703b27ce
--- /dev/null
+++ b/regtest/multicolvar/rt-dist-neigh/Makefile
@@ -0,0 +1 @@
+include ../../scripts/test.make
diff --git a/regtest/multicolvar/rt-dist-neigh/colvar.reference b/regtest/multicolvar/rt-dist-neigh/colvar.reference
new file mode 100644
index 000000000..89dbeae91
--- /dev/null
+++ b/regtest/multicolvar/rt-dist-neigh/colvar.reference
@@ -0,0 +1,52 @@
+#! FIELDS time d2.less_than
+ 0.000000 854.7727
+ 1.000000 837.5221
+ 2.000000 840.2001
+ 3.000000 846.4986
+ 4.000000 843.2889
+ 5.000000 839.8029
+ 6.000000 840.1277
+ 7.000000 841.9655
+ 8.000000 843.1134
+ 9.000000 842.5805
+ 10.000000 839.4631
+ 11.000000 840.3086
+ 12.000000 842.0280
+ 13.000000 841.5898
+ 14.000000 844.8086
+ 15.000000 843.1613
+ 16.000000 841.1931
+ 17.000000 848.3286
+ 18.000000 842.6680
+ 19.000000 839.0177
+ 20.000000 843.7235
+ 21.000000 839.1062
+ 22.000000 840.9770
+ 23.000000 841.3274
+ 24.000000 836.8310
+ 25.000000 844.1026
+ 26.000000 842.4590
+ 27.000000 840.1475
+ 28.000000 840.2638
+ 29.000000 841.9837
+ 30.000000 844.6061
+ 31.000000 842.1193
+ 32.000000 843.7406
+ 33.000000 846.2886
+ 34.000000 843.1589
+ 35.000000 843.8051
+ 36.000000 843.4368
+ 37.000000 839.2747
+ 38.000000 834.3683
+ 39.000000 841.7771
+ 40.000000 840.5095
+ 41.000000 837.1599
+ 42.000000 842.3846
+ 43.000000 837.3686
+ 44.000000 839.7449
+ 45.000000 841.1080
+ 46.000000 835.9918
+ 47.000000 839.5425
+ 48.000000 841.0311
+ 49.000000 842.8998
+ 50.000000 841.8295
diff --git a/regtest/multicolvar/rt-dist-neigh/config b/regtest/multicolvar/rt-dist-neigh/config
new file mode 100644
index 000000000..de5d8ff6b
--- /dev/null
+++ b/regtest/multicolvar/rt-dist-neigh/config
@@ -0,0 +1,3 @@
+type=driver
+# this is to test a different name
+arg="--plumed plumed.dat --igro trajout.gro"
diff --git a/regtest/multicolvar/rt-dist-neigh/plumed.dat b/regtest/multicolvar/rt-dist-neigh/plumed.dat
new file mode 100644
index 000000000..3de2e8315
--- /dev/null
+++ b/regtest/multicolvar/rt-dist-neigh/plumed.dat
@@ -0,0 +1,3 @@
+#DISTANCES GROUP=1-1725:4 LESS_THAN={EXP D_0=0.3 R_0=0.02} TOL=1E-3 LABEL=d1
+DISTANCES GROUP=1-1725:4 LESS_THAN={EXP D_0=0.3 R_0=0.02} TOL=1E-3 NL_TOL=1E-9 NL_STRIDE=10 LABEL=d2
+PRINT ARG=d2.* FILE=colvar FMT=%8.4f
diff --git a/regtest/multicolvar/rt-dist-neigh/trajout.gro b/regtest/multicolvar/rt-dist-neigh/trajout.gro
new file mode 100644
index 000000000..06b307c8d
--- /dev/null
+++ b/regtest/multicolvar/rt-dist-neigh/trajout.gro
@@ -0,0 +1,88281 @@
+Generated by trjconv : water tip4p/2005 t= 0.00000
+ 1728
+ 1water OW 1 1.783 2.094 1.523
+ 1water MW 2 1.772 2.088 1.514
+ 1water HW 3 1.775 2.004 1.492
+ 1water HW 4 1.708 2.140 1.486
+ 2water OW 5 1.815 1.785 1.889
+ 2water MW 6 1.805 1.790 1.878
+ 2water HW 7 1.808 1.873 1.851
+ 2water HW 8 1.746 1.735 1.846
+ 3water OW 9 2.001 1.689 1.496
+ 3water MW 10 2.013 1.684 1.488
+ 3water HW 11 2.011 1.602 1.456
+ 3water HW 12 2.083 1.734 1.476
+ 4water OW 13 1.964 2.194 1.920
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+ 2.71084 2.34766 2.21339
+Generated by trjconv : water tip4p/2005 t= 10.00000
+ 1728
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+ 2.71084 2.34766 2.21339
+Generated by trjconv : water tip4p/2005 t= 20.00000
+ 1728
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+ 2.71084 2.34766 2.21339
+Generated by trjconv : water tip4p/2005 t= 30.00000
+ 1728
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+ 2.71084 2.34766 2.21339
+Generated by trjconv : water tip4p/2005 t= 40.00000
+ 1728
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+ 2.71084 2.34766 2.21339
+Generated by trjconv : water tip4p/2005 t= 50.00000
+ 1728
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+ 2.71084 2.34766 2.21339
+Generated by trjconv : water tip4p/2005 t= 60.00000
+ 1728
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+ 2.71084 2.34766 2.21339
+Generated by trjconv : water tip4p/2005 t= 70.00000
+ 1728
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+ 2.71084 2.34766 2.21339
+Generated by trjconv : water tip4p/2005 t= 80.00000
+ 1728
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+ 2.71084 2.34766 2.21339
+Generated by trjconv : water tip4p/2005 t= 90.00000
+ 1728
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+ 2.71084 2.34766 2.21339
+Generated by trjconv : water tip4p/2005 t= 100.00000
+ 1728
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+ 2.71084 2.34766 2.21339
+Generated by trjconv : water tip4p/2005 t= 110.00000
+ 1728
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+ 2.71084 2.34766 2.21339
+Generated by trjconv : water tip4p/2005 t= 120.00000
+ 1728
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+ 2.71084 2.34766 2.21339
+Generated by trjconv : water tip4p/2005 t= 130.00000
+ 1728
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+ 2.71084 2.34766 2.21339
+Generated by trjconv : water tip4p/2005 t= 140.00000
+ 1728
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+ 2.71084 2.34766 2.21339
+Generated by trjconv : water tip4p/2005 t= 150.00000
+ 1728
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+ 2.71084 2.34766 2.21339
+Generated by trjconv : water tip4p/2005 t= 160.00000
+ 1728
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+ 2.71084 2.34766 2.21339
+Generated by trjconv : water tip4p/2005 t= 170.00000
+ 1728
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+ 2.71084 2.34766 2.21339
+Generated by trjconv : water tip4p/2005 t= 180.00000
+ 1728
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+ 2.71084 2.34766 2.21339
+Generated by trjconv : water tip4p/2005 t= 190.00000
+ 1728
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+ 2.71084 2.34766 2.21339
+Generated by trjconv : water tip4p/2005 t= 200.00000
+ 1728
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+ 2.71084 2.34766 2.21339
+Generated by trjconv : water tip4p/2005 t= 210.00000
+ 1728
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+ 432water HW 1728 1.312 1.171 1.059
+ 2.71084 2.34766 2.21339
+Generated by trjconv : water tip4p/2005 t= 220.00000
+ 1728
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+ 2.71084 2.34766 2.21339
+Generated by trjconv : water tip4p/2005 t= 230.00000
+ 1728
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+ 2.71084 2.34766 2.21339
+Generated by trjconv : water tip4p/2005 t= 240.00000
+ 1728
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+ 2.71084 2.34766 2.21339
+Generated by trjconv : water tip4p/2005 t= 250.00000
+ 1728
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+ 2.71084 2.34766 2.21339
+Generated by trjconv : water tip4p/2005 t= 260.00000
+ 1728
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+ 432water HW 1728 1.341 1.239 1.084
+ 2.71084 2.34766 2.21339
+Generated by trjconv : water tip4p/2005 t= 270.00000
+ 1728
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+ 2.71084 2.34766 2.21339
+Generated by trjconv : water tip4p/2005 t= 280.00000
+ 1728
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+Generated by trjconv : water tip4p/2005 t= 290.00000
+ 1728
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+ 2.71084 2.34766 2.21339
+Generated by trjconv : water tip4p/2005 t= 300.00000
+ 1728
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+ 2.71084 2.34766 2.21339
+Generated by trjconv : water tip4p/2005 t= 310.00000
+ 1728
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+ 2.71084 2.34766 2.21339
+Generated by trjconv : water tip4p/2005 t= 320.00000
+ 1728
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+ 2.71084 2.34766 2.21339
+Generated by trjconv : water tip4p/2005 t= 330.00000
+ 1728
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+ 2.71084 2.34766 2.21339
+Generated by trjconv : water tip4p/2005 t= 340.00000
+ 1728
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+ 2.71084 2.34766 2.21339
+Generated by trjconv : water tip4p/2005 t= 350.00000
+ 1728
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+ 2.71084 2.34766 2.21339
+Generated by trjconv : water tip4p/2005 t= 360.00000
+ 1728
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+ 2.71084 2.34766 2.21339
+Generated by trjconv : water tip4p/2005 t= 370.00000
+ 1728
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+ 1water MW 2 1.732 2.110 1.474
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+ 2.71084 2.34766 2.21339
+Generated by trjconv : water tip4p/2005 t= 380.00000
+ 1728
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+ 2.71084 2.34766 2.21339
+Generated by trjconv : water tip4p/2005 t= 390.00000
+ 1728
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+ 2.71084 2.34766 2.21339
+Generated by trjconv : water tip4p/2005 t= 400.00000
+ 1728
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+ 2.71084 2.34766 2.21339
+Generated by trjconv : water tip4p/2005 t= 410.00000
+ 1728
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+ 2.71084 2.34766 2.21339
+Generated by trjconv : water tip4p/2005 t= 420.00000
+ 1728
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+ 2.71084 2.34766 2.21339
+Generated by trjconv : water tip4p/2005 t= 430.00000
+ 1728
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+ 2.71084 2.34766 2.21339
+Generated by trjconv : water tip4p/2005 t= 440.00000
+ 1728
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+ 2.71084 2.34766 2.21339
+Generated by trjconv : water tip4p/2005 t= 450.00000
+ 1728
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+ 2.71084 2.34766 2.21339
+Generated by trjconv : water tip4p/2005 t= 460.00000
+ 1728
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+ 2.71084 2.34766 2.21339
+Generated by trjconv : water tip4p/2005 t= 470.00000
+ 1728
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+ 2.71084 2.34766 2.21339
+Generated by trjconv : water tip4p/2005 t= 480.00000
+ 1728
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+ 2.71084 2.34766 2.21339
+Generated by trjconv : water tip4p/2005 t= 490.00000
+ 1728
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+ 2.71084 2.34766 2.21339
+Generated by trjconv : water tip4p/2005 t= 500.00000
+ 1728
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+ 395water HW 1580 1.519 0.953 1.592
+ 396water OW 1581 1.535 1.475 1.864
+ 396water MW 1582 1.545 1.466 1.871
+ 396water HW 1583 1.605 1.423 1.824
+ 396water HW 1584 1.544 1.459 1.958
+ 397water OW 1585 1.523 1.449 1.443
+ 397water MW 1586 1.520 1.461 1.435
+ 397water HW 1587 1.494 1.534 1.474
+ 397water HW 1588 1.526 1.457 1.348
+ 398water OW 1589 1.540 0.966 1.764
+ 398water MW 1590 1.551 0.962 1.774
+ 398water HW 1591 1.619 1.012 1.791
+ 398water HW 1592 1.542 0.883 1.811
+ 399water OW 1593 1.271 1.066 1.400
+ 399water MW 1594 1.259 1.071 1.409
+ 399water HW 1595 1.200 1.011 1.433
+ 399water HW 1596 1.249 1.155 1.431
+ 400water OW 1597 1.267 1.371 1.805
+ 400water MW 1598 1.266 1.385 1.812
+ 400water HW 1599 1.340 1.430 1.824
+ 400water HW 1600 1.190 1.416 1.839
+ 401water OW 1601 0.834 1.274 0.018
+ 401water MW 1602 0.835 1.289 0.016
+ 401water HW 1603 0.763 1.338 0.022
+ 401water HW 1604 0.912 1.326 0.001
+ 402water OW 1605 0.885 1.068 0.371
+ 402water MW 1606 0.885 1.081 0.379
+ 402water HW 1607 0.887 1.080 0.466
+ 402water HW 1608 0.881 1.157 0.336
+ 403water OW 1609 1.059 0.911 0.003
+ 403water MW 1610 1.070 0.919 0.010
+ 403water HW 1611 1.128 0.965 -0.035
+ 403water HW 1612 1.075 0.915 0.097
+ 404water OW 1613 1.092 1.452 0.404
+ 404water MW 1614 1.080 1.447 0.413
+ 404water HW 1615 1.085 1.455 0.500
+ 404water HW 1616 1.008 1.417 0.375
+ 405water OW 1617 1.047 1.433 2.144
+ 405water MW 1618 1.059 1.438 2.153
+ 405water HW 1619 1.064 1.521 2.179
+ 405water HW 1620 1.121 1.380 2.175
+ 406water OW 1621 1.092 0.907 0.262
+ 406water MW 1622 1.093 0.920 0.271
+ 406water HW 1623 1.170 0.949 0.300
+ 406water HW 1624 1.019 0.962 0.292
+ 407water OW 1625 0.817 1.005 2.169
+ 407water MW 1626 0.829 1.015 2.171
+ 407water HW 1627 0.908 0.980 2.181
+ 407water HW 1628 0.818 1.101 2.170
+ 408water OW 1629 0.843 1.328 0.299
+ 408water MW 1630 0.831 1.334 0.292
+ 408water HW 1631 0.824 1.329 0.206
+ 408water HW 1632 0.768 1.370 0.340
+ 409water OW 1633 1.268 1.250 0.005
+ 409water MW 1634 1.268 1.238 0.015
+ 409water HW 1635 1.272 1.157 -0.015
+ 409water HW 1636 1.264 1.254 0.101
+ 410water OW 1637 1.308 1.046 0.392
+ 410water MW 1638 1.318 1.051 0.382
+ 410water HW 1639 1.380 1.000 0.350
+ 410water HW 1640 1.312 1.135 0.357
+ 411water OW 1641 1.551 0.977 0.023
+ 411water MW 1642 1.564 0.974 0.014
+ 411water HW 1643 1.618 1.038 -0.010
+ 411water HW 1644 1.577 0.892 -0.012
+ 412water OW 1645 1.550 1.426 0.436
+ 412water MW 1646 1.560 1.419 0.445
+ 412water HW 1647 1.629 1.379 0.409
+ 412water HW 1648 1.548 1.417 0.531
+ 413water OW 1649 1.483 1.415 2.150
+ 413water MW 1650 1.473 1.419 2.161
+ 413water HW 1651 1.410 1.361 2.180
+ 413water HW 1652 1.481 1.493 2.206
+ 414water OW 1653 1.539 0.928 0.312
+ 414water MW 1654 1.549 0.937 0.303
+ 414water HW 1655 1.601 0.995 0.341
+ 414water HW 1656 1.548 0.927 0.216
+ 415water OW 1657 1.307 0.989 2.136
+ 415water MW 1658 1.321 0.990 2.129
+ 415water HW 1659 1.395 0.980 2.175
+ 415water HW 1660 1.324 1.005 2.043
+ 416water OW 1661 1.327 1.311 0.270
+ 416water MW 1662 1.329 1.322 0.281
+ 416water HW 1663 1.262 1.365 0.316
+ 416water HW 1664 1.411 1.339 0.307
+ 417water OW 1665 0.856 1.359 0.796
+ 417water MW 1666 0.856 1.345 0.802
+ 417water HW 1667 0.851 1.275 0.750
+ 417water HW 1668 0.859 1.335 0.888
+ 418water OW 1669 0.888 1.040 1.122
+ 418water MW 1670 0.889 1.052 1.132
+ 418water HW 1671 0.904 1.132 1.102
+ 418water HW 1672 0.879 1.038 1.218
+ 419water OW 1673 1.083 0.930 0.709
+ 419water MW 1674 1.087 0.918 0.717
+ 419water HW 1675 1.090 0.923 0.804
+ 419water HW 1676 1.112 0.845 0.676
+ 420water OW 1677 1.085 1.401 1.172
+ 420water MW 1678 1.098 1.400 1.181
+ 420water HW 1679 1.103 1.443 1.256
+ 420water HW 1680 1.164 1.350 1.154
+ 421water OW 1681 1.080 1.485 0.673
+ 421water MW 1682 1.071 1.493 0.683
+ 421water HW 1683 0.995 1.457 0.707
+ 421water HW 1684 1.095 1.570 0.713
+ 422water OW 1685 1.118 0.923 0.978
+ 422water MW 1686 1.111 0.919 0.991
+ 422water HW 1687 1.063 0.979 1.033
+ 422water HW 1688 1.119 0.838 1.023
+ 423water OW 1689 0.858 1.110 0.642
+ 423water MW 1690 0.858 1.098 0.651
+ 423water HW 1691 0.783 1.054 0.663
+ 423water HW 1692 0.931 1.072 0.690
+ 424water OW 1693 0.839 1.302 1.083
+ 424water MW 1694 0.837 1.316 1.090
+ 424water HW 1695 0.904 1.360 1.123
+ 424water HW 1696 0.755 1.346 1.097
+ 425water OW 1697 1.292 1.320 0.775
+ 425water MW 1698 1.282 1.317 0.763
+ 425water HW 1699 1.229 1.380 0.736
+ 425water HW 1700 1.283 1.239 0.723
+ 426water OW 1701 1.317 1.044 1.126
+ 426water MW 1702 1.310 1.034 1.135
+ 426water HW 1703 1.321 1.039 1.221
+ 426water HW 1704 1.255 0.975 1.101
+ 427water OW 1705 1.562 0.984 0.722
+ 427water MW 1706 1.548 0.984 0.729
+ 427water HW 1707 1.477 1.004 0.683
+ 427water HW 1708 1.543 0.965 0.814
+ 428water OW 1709 1.544 1.487 1.154
+ 428water MW 1710 1.532 1.494 1.147
+ 428water HW 1711 1.533 1.580 1.134
+ 428water HW 1712 1.464 1.446 1.120
+ 429water OW 1713 1.555 1.403 0.707
+ 429water MW 1714 1.544 1.410 0.714
+ 429water HW 1715 1.553 1.494 0.738
+ 429water HW 1716 1.470 1.367 0.731
+ 430water OW 1717 1.533 0.908 0.980
+ 430water MW 1718 1.524 0.905 0.992
+ 430water HW 1719 1.469 0.964 1.024
+ 430water HW 1720 1.528 0.825 1.026
+ 431water OW 1721 1.315 1.064 0.654
+ 431water MW 1722 1.305 1.055 0.646
+ 431water HW 1723 1.243 1.013 0.691
+ 431water HW 1724 1.309 1.049 0.560
+ 432water OW 1725 1.326 1.310 1.059
+ 432water MW 1726 1.324 1.297 1.051
+ 432water HW 1727 1.316 1.300 0.964
+ 432water HW 1728 1.323 1.220 1.093
+ 2.71084 2.34766 2.21339
diff --git a/src/manyrestraints/ManyRestraintsBase.cpp b/src/manyrestraints/ManyRestraintsBase.cpp
index 3c509bb21..7646e88dd 100644
--- a/src/manyrestraints/ManyRestraintsBase.cpp
+++ b/src/manyrestraints/ManyRestraintsBase.cpp
@@ -46,8 +46,7 @@ ActionWithVessel(ao)
void ManyRestraintsBase::createRestraints( const unsigned& nrestraints ){
std::string fake_input;
- for(unsigned i=0;i<nrestraints;++i) taskList.addIndexToList(i);
- taskList.activateAll();
+ for(unsigned i=0;i<nrestraints;++i) addTaskToList(i);
addVessel( "SUM", fake_input, 0, "bias" );
readVesselKeywords();
forcesToApply.resize( getNumberOfDerivatives() );
diff --git a/src/manyrestraints/Sphere.cpp b/src/manyrestraints/Sphere.cpp
index 0ee014324..a97ab3a8c 100644
--- a/src/manyrestraints/Sphere.cpp
+++ b/src/manyrestraints/Sphere.cpp
@@ -94,9 +94,9 @@ void Sphere::performTask(){
Vector distance;
if(!nopbc){
- distance=pbcDistance(com,getPosition(current));
+ distance=pbcDistance(com,getPosition( getCurrentTask() ));
} else {
- distance=delta(com,getPosition(current));
+ distance=delta(com,getPosition( getCurrentTask() ));
}
double value=distance.modulo();
@@ -111,7 +111,7 @@ void Sphere::performTask(){
for(unsigned i=0;i<getNumberOfAtoms();++i) addAtomsDerivatives( i, -com_deriv[i]*f*distance );
// Add derivatives for other atom
- addAtomsDerivatives( current, f*distance );
+ addAtomsDerivatives( getCurrentTask(), f*distance );
// Add derivatives for virial
addBoxDerivatives( -f*Tensor(distance,distance) );
diff --git a/src/multicolvar/ActionVolume.cpp b/src/multicolvar/ActionVolume.cpp
index 164930c89..4da86d37d 100644
--- a/src/multicolvar/ActionVolume.cpp
+++ b/src/multicolvar/ActionVolume.cpp
@@ -47,8 +47,7 @@ Action(ao),
ActionAtomistic(ao),
ActionWithValue(ao),
ActionWithVessel(ao),
-updateFreq(0),
-lastUpdate(0)
+updateFreq(0)
{
std::string mlab; parse("ARG",mlab);
mycolv = plumed.getActionSet().selectWithLabel<multicolvar::MultiColvarBase*>(mlab);
@@ -70,8 +69,10 @@ lastUpdate(0)
if( !mycolv->isDensity() && updateFreq%mycolv->updateFreq!=0 ){
error("update frequency must be a multiple of update frequency for base multicolvar");
}
+ firsttime=true;
log.printf(" Updating contributors every %d steps.\n",updateFreq);
} else {
+ firsttime=false; contributorsAreUnlocked=true; // This will lock during first prepare step
log.printf(" Updating contributors every step.\n");
}
@@ -84,15 +85,14 @@ lastUpdate(0)
if( mycolv->isDensity() ){
std::string input;
addVessel( "SUM", input, -1 ); // -1 here means that this value will be named getLabel()
- resizeFunctions();
} else {
readVesselKeywords();
}
// Now set up the bridging vessel (has to be done this way for internal arrays to be resized properly)
addDependency(mycolv); myBridgeVessel = mycolv->addBridgingVessel( this );
- // Setup a dynamic list
- resizeLocalArrays();
+ // And resize atoms
+ finishTaskListUpdate();
}
void ActionVolume::requestAtoms( const std::vector<AtomNumber>& atoms ){
@@ -110,23 +110,20 @@ void ActionVolume::doJobsRequiredBeforeTaskList(){
void ActionVolume::prepare(){
bool updatetime=false;
if( contributorsAreUnlocked ){ updatetime=true; lockContributors(); }
- if( updateFreq>0 && (getStep()-lastUpdate)>=updateFreq ){
- if( !mycolv->isDensity() ){
- mycolv->taskList.activateAll();
- // GAT broken neighbor list
- // for(unsigned i=0;i<mycolv->taskList.getNumberActive();++i) mycolv->colvar_atoms[i].activateAll();
- mycolv->unlockContributors(); mycolv->resizeDynamicArrays();
- plumed_dbg_assert( mycolv->getNumberOfVessels()==0 );
- } else {
- plumed_massert( mycolv->contributorsAreUnlocked, "contributors are not unlocked in base multicolvar" );
+ if( updateFreq>0 ){
+ if( firsttime || getStep()%updateFreq==0 ){
+ if( !mycolv->isDensity() ){
+ mycolv->unlockContributors();
+ } else {
+ plumed_massert( mycolv->contributorsAreUnlocked, "contributors are not unlocked in base multicolvar" );
+ }
+ unlockContributors();
+ firsttime=false;
}
- unlockContributors();
- updatetime=true;
}
- if( updatetime ) resizeLocalArrays();
}
-void ActionVolume::resizeLocalArrays(){
+void ActionVolume::finishTaskListUpdate(){
activeAtoms.clear();
for(unsigned i=0;i<mycolv->getNumberOfAtoms();++i) activeAtoms.addIndexToList(i);
activeAtoms.deactivateAll();
diff --git a/src/multicolvar/ActionVolume.h b/src/multicolvar/ActionVolume.h
index 363049877..ac19cf381 100644
--- a/src/multicolvar/ActionVolume.h
+++ b/src/multicolvar/ActionVolume.h
@@ -60,14 +60,12 @@ private:
/// The vessel that bridges
vesselbase::BridgeVessel* myBridgeVessel;
/// Everything for controlling the updating of neighbor lists
+ bool firsttime;
int updateFreq;
- unsigned lastUpdate;
/// Fast merging of derivatives (automatic skips of zero contributions)
DynamicList<unsigned> activeAtoms;
/// This is used to store forces temporarily in apply
std::vector<double> tmpforces;
-/// This sets up array above
- void resizeLocalArrays();
protected:
double getSigma() const ;
/// Get the cell box
@@ -91,6 +89,8 @@ public:
/// Don't actually clear the derivatives when this is called from plumed main.
/// They are calculated inside another action and clearing them would be bad
void clearDerivatives(){}
+// This is used during neighbor list update step
+ void finishTaskListUpdate();
/// Get the number of derivatives for this action
unsigned getNumberOfDerivatives(); // N.B. This is replacing the virtual function in ActionWithValue
/// Is the output quantity periodic
diff --git a/src/multicolvar/AlphaBeta.cpp b/src/multicolvar/AlphaBeta.cpp
index 9ee4cd2b0..41b761047 100644
--- a/src/multicolvar/AlphaBeta.cpp
+++ b/src/multicolvar/AlphaBeta.cpp
@@ -100,7 +100,7 @@ PLUMED_MULTICOLVAR_INIT(ao)
// Read in the atoms
int natoms=4; readAtoms( natoms );
// Resize target
- target.resize( taskList.fullSize() );
+ target.resize( getFullNumberOfTasks() );
// Read in reference values
unsigned ntarget=0;
@@ -136,8 +136,9 @@ double AlphaBeta::compute(){
Vector dd0,dd1,dd2;
PLMD::Torsion t;
double value = t.compute(d0,d1,d2,dd0,dd1,dd2);
- double svalue = -0.5*sin(value-target[lindex]);
- double cvalue = 1.+cos(value-target[lindex]);
+ unsigned tindex = getCurrentPositionInTaskList();
+ double svalue = -0.5*sin(value-target[tindex]);
+ double cvalue = 1.+cos(value-target[tindex]);
dd0 *= svalue;
dd1 *= svalue;
diff --git a/src/multicolvar/Angles.cpp b/src/multicolvar/Angles.cpp
index bf321578c..427208370 100644
--- a/src/multicolvar/Angles.cpp
+++ b/src/multicolvar/Angles.cpp
@@ -92,7 +92,8 @@ private:
public:
static void registerKeywords( Keywords& keys );
Angles(const ActionOptions&);
-// active methods:
+/// Updates neighbor list
+ virtual void doJobsRequiredBeforeTaskList();
virtual double compute();
/// Returns the number of coordinates of the field
void calculateWeight();
@@ -158,6 +159,15 @@ use_sf(false)
checkRead();
}
+// This should give big speed ups during neighbor list update steps
+void Angles::doJobsRequiredBeforeTaskList(){
+ // Do jobs required by action with vessel
+ ActionWithVessel::doJobsRequiredBeforeTaskList();
+ if( !use_sf || getCurrentNumberOfActiveTasks()==ablocks[0].size() ) return ;
+ // First step of update of three body neighbor list
+ threeBodyNeighborList( sf1 );
+}
+
void Angles::calculateWeight(){
dij=getSeparation( getPosition(0), getPosition(2) );
dik=getSeparation( getPosition(0), getPosition(1) );
diff --git a/src/multicolvar/Bridge.cpp b/src/multicolvar/Bridge.cpp
index ecedfb853..bc2af55a1 100644
--- a/src/multicolvar/Bridge.cpp
+++ b/src/multicolvar/Bridge.cpp
@@ -68,7 +68,7 @@ public:
Bridge(const ActionOptions&);
// active methods:
virtual double compute();
-/// Returns the number of coordinates of the field
+ void doJobsRequiredBeforeTaskList();
void calculateWeight();
bool isPeriodic(){ return false; }
Vector getCentralAtom();
@@ -126,6 +126,13 @@ PLUMED_MULTICOLVAR_INIT(ao)
checkRead();
}
+void Bridge::doJobsRequiredBeforeTaskList(){
+ // Do jobs required by action with vessel
+ ActionWithVessel::doJobsRequiredBeforeTaskList();
+ // First step of update of three body neighbor list
+ threeBodyNeighborList( sf1 );
+}
+
void Bridge::calculateWeight(){
Vector dij=getSeparation( getPosition(0), getPosition(1) );
double dw, w=sf1.calculate( dij.modulo(), dw );
diff --git a/src/multicolvar/MultiColvar.cpp b/src/multicolvar/MultiColvar.cpp
index 1f769d480..f7745904d 100644
--- a/src/multicolvar/MultiColvar.cpp
+++ b/src/multicolvar/MultiColvar.cpp
@@ -100,7 +100,7 @@ void MultiColvar::readAtomsLikeKeyword( const std::string & key, int& natoms ){
for(unsigned i=0;i<nblock;++i){
unsigned cvcode=0, tmpc=1;
for(unsigned j=0;j<natoms;++j){ cvcode += i*tmpc; tmpc *= nblock; }
- taskList.addIndexToList( cvcode );
+ addTaskToList( cvcode );
}
}
}
@@ -129,14 +129,14 @@ void MultiColvar::readGroupsKeyword( int& natoms ){
nblock=t.size(); for(unsigned i=0;i<2;++i) ablocks[i].resize(nblock);
for(unsigned i=0;i<t.size();++i){ ablocks[0][i]=i; ablocks[1][i]=i; }
for(unsigned i=1;i<t.size();++i){
- for(unsigned j=0;j<i;++j) taskList.addIndexToList( i*nblock + j );
+ for(unsigned j=0;j<i;++j) addTaskToList( i*nblock + j );
}
} else if(natoms==3){
nblock=t.size(); for(unsigned i=0;i<3;++i) ablocks[i].resize(nblock);
for(unsigned i=0;i<t.size();++i){ ablocks[0][i]=i; ablocks[1][i]=i; ablocks[2][i]=i; }
for(unsigned i=2;i<t.size();++i){
for(unsigned j=1;j<i;++j){
- for(unsigned k=0;k<j;++k) taskList.addIndexToList( i*nblock*nblock + j*nblock + k );
+ for(unsigned k=0;k<j;++k) addTaskToList( i*nblock*nblock + j*nblock + k );
}
}
}
@@ -177,7 +177,9 @@ void MultiColvar::readTwoGroups( const std::string& key1, const std::string& key
all_atoms.addIndexToList( t2[i] ); ablocks[1][i]=t1.size() + i;
}
for(unsigned i=0;i<t1.size();++i){
- for(unsigned j=0;j<t2.size();++j) taskList.addIndexToList( i*nblock + j );
+ for(unsigned j=0;j<t2.size();++j){
+ if( all_atoms(ablocks[0][i])!=all_atoms(ablocks[1][j]) ) addTaskToList( i*nblock + j );
+ }
}
if( !verbose_output ){
log.printf(" constructing colvars from two groups containing %d and %d atoms respectively\n",t1.size(),t2.size() );
@@ -217,7 +219,11 @@ void MultiColvar::readThreeGroups( const std::string& key1, const std::string& k
for(unsigned i=0;i<t2.size();++i) ablocks[2][i]=t1.size() + i;
for(unsigned i=0;i<t1.size();++i){
for(unsigned j=1;j<t2.size();++j){
- for(unsigned k=0;k<j;++k) taskList.addIndexToList( nblock*nblock*i + nblock*j + k );
+ for(unsigned k=0;k<j;++k){
+ if( all_atoms(ablocks[0][i])!=all_atoms(ablocks[1][j]) &&
+ all_atoms(ablocks[0][i])!=all_atoms(ablocks[2][k]) &&
+ all_atoms(ablocks[1][j])!=all_atoms(ablocks[2][k]) ) addTaskToList( nblock*nblock*i + nblock*j + k );
+ }
}
}
if( !verbose_output ){
@@ -240,7 +246,11 @@ void MultiColvar::readThreeGroups( const std::string& key1, const std::string& k
}
for(unsigned i=0;i<t1.size();++i){
for(unsigned j=0;j<t2.size();++j){
- for(unsigned k=0;k<t3.size();++k) taskList.addIndexToList( nblock*nblock*i + nblock*j + k );
+ for(unsigned k=0;k<t3.size();++k){
+ if( all_atoms(ablocks[0][i])!=all_atoms(ablocks[1][j]) &&
+ all_atoms(ablocks[0][i])!=all_atoms(ablocks[2][k]) &&
+ all_atoms(ablocks[1][j])!=all_atoms(ablocks[2][k]) ) addTaskToList( nblock*nblock*i + nblock*j + k );
+ }
}
}
if( !verbose_output ){
@@ -269,15 +279,8 @@ void MultiColvar::readSpeciesKeyword( int& natoms ){
for(unsigned i=0;i<t.size();++i) all_atoms.addIndexToList( t[i] );
if( keywords.exists("SPECIESA") && keywords.exists("SPECIESB") ){
plumed_assert( natoms==2 ); current_atoms.resize( t.size() );
- for(unsigned i=0;i<t.size();++i) taskList.addIndexToList(i);
+ for(unsigned i=0;i<t.size();++i) addTaskToList(i);
ablocks[0].resize( t.size() ); for(unsigned i=0;i<t.size();++i) ablocks[0][i]=i;
- // for(unsigned i=0;i<t.size();++i){
- // newlist.push_back(i);
- // for(unsigned j=0;j<t.size();++j){
- // if(i!=j) newlist.push_back(j);
- // }
- // addColvar( newlist ); newlist.clear();
- // }
if( !verbose_output ){
log.printf(" generating colvars from %d atoms of a particular type\n",t.size() );
log.printf(" atoms involved : ");
@@ -285,13 +288,13 @@ void MultiColvar::readSpeciesKeyword( int& natoms ){
log.printf("\n");
}
} else if( !( keywords.exists("SPECIESA") && keywords.exists("SPECIESB") ) ){
- std::vector<unsigned> newlist; verbose_output=false; // Make sure we don't do verbose output
+ std::vector<unsigned> newlist; usespecies=false; verbose_output=false; // Make sure we don't do verbose output
log.printf(" involving atoms : ");
- current_atoms.resize(1);
+ current_atoms.resize(1); ablocks.resize(1); ablocks[0].resize( t.size() );
for(unsigned i=0;i<t.size();++i){
- taskList.addIndexToList(i); log.printf(" %d",t[i].serial() );
+ addTaskToList(i); ablocks[0][i]=i; log.printf(" %d",t[i].serial() );
}
- log.printf("\n");
+ log.printf("\n");
} else {
plumed_merror("SPECIES keyword is not for density or coordination like CV");
}
@@ -302,15 +305,8 @@ void MultiColvar::readSpeciesKeyword( int& natoms ){
parseAtomList("SPECIESB",t2);
if ( t2.empty() ) error("SPECIESB keyword defines no atoms or is missing. Use either SPECIESA and SPECIESB or just SPECIES");
current_atoms.resize( 1+ t2.size() );
- for(unsigned i=0;i<t1.size();++i){ all_atoms.addIndexToList( t1[i] ); taskList.addIndexToList(i); }
+ for(unsigned i=0;i<t1.size();++i){ all_atoms.addIndexToList( t1[i] ); addTaskToList(i); }
ablocks[0].resize( t2.size() ); for(unsigned i=0;i<t2.size();++i){ all_atoms.addIndexToList( t2[i] ); ablocks[0][i]=t1.size() + i; }
- // for(unsigned i=0;i<t1.size();++i){
- // newlist.push_back(i);
- // for(unsigned j=0;j<t2.size();++j){
- // if( t1[i]!=t2[j] ) newlist.push_back( t1.size() + j );
- // }
- // addColvar( newlist ); newlist.clear();
- // }
if( !verbose_output ){
log.printf(" generating colvars from a group of %d central atoms and %d other atoms\n",t1.size(), t2.size() );
log.printf(" central atoms are : ");
@@ -324,18 +320,58 @@ void MultiColvar::readSpeciesKeyword( int& natoms ){
}
}
-void MultiColvar::resizeDynamicArrays(){
+void MultiColvar::threeBodyNeighborList( const SwitchingFunction& sf ){
+ plumed_dbg_assert( !usespecies && ablocks.size()==3 );
+ if( !contributorsAreUnlocked ) return;
+
+ unsigned stride=comm.Get_size();
+ unsigned rank=comm.Get_rank();
+ if( serialCalculation() ){ stride=1; rank=0; }
+
+ unsigned ik=0; double w, dw; Vector dij;
+ std::vector<unsigned> inactive_tasks( getCurrentNumberOfActiveTasks(), 0 );
+ for(unsigned i=0;i<ablocks[0].size();++i){
+ for(unsigned j=0;j<ablocks[1].size();++j){
+
+ if( (ik++)%stride!=rank ) continue;
+
+ dij=getSeparation( ActionAtomistic::getPosition(ablocks[0][i]), ActionAtomistic::getPosition(ablocks[1][j]) );
+ w = sf.calculate( dij.modulo(), dw );
+ if( w<getNLTolerance() ){
+ // Deactivate all tasks involving i and j
+ for(unsigned k=0;k<getCurrentNumberOfActiveTasks();++k){
+ unsigned ind=std::floor( getActiveTask(k) / decoder[0] );
+ if( ind!=i ) continue;
+ unsigned ind2=std::floor( (getActiveTask(k) - ind*decoder[0]) / decoder[1] );
+ if( ind2!=j ) continue;
+ inactive_tasks[k] = 1;
+ }
+ }
+ }
+ }
+ if( !serialCalculation() ) comm.Sum( inactive_tasks );
+ std::vector<bool> activeTasks( getCurrentNumberOfActiveTasks(), false );
+ deactivateAllTasks();
+ for(unsigned i=0;i<activeTasks.size();++i){
+ if( inactive_tasks[i]==0 ) activeTasks[i]=true;
+ }
+ activateTheseTasks( activeTasks );
+}
+
+void MultiColvar::finishTaskListUpdate(){
+ updateCSphereArrays(); // Stuff for atom centered symmetry function nlist
+ // Get the atoms we need
all_atoms.deactivateAll();
- for(unsigned i=0;i<taskList.getNumberActive();++i){
- lindex=taskList.linkIndex(i);
- current=taskList[i];
- bool check=setupCurrentAtomList();
- plumed_dbg_assert( check );
+ for(unsigned i=0;i<getCurrentNumberOfActiveTasks();++i){
+ bool check=setupCurrentAtomList( getActiveTask(i) );
+ plumed_assert( check );
for(unsigned j=0;j<natomsper;++j) all_atoms.activate( current_atoms[j] );
}
all_atoms.updateActiveMembers();
// Request the atoms
ActionAtomistic::requestAtoms( all_atoms.retrieveActiveList() );
+ // Resize arrays in MultiColvarBase
+ resizeLocalArrays();
}
void MultiColvar::calculate(){
diff --git a/src/multicolvar/MultiColvar.h b/src/multicolvar/MultiColvar.h
index 7c2b3efa8..0e14ccf0f 100644
--- a/src/multicolvar/MultiColvar.h
+++ b/src/multicolvar/MultiColvar.h
@@ -23,6 +23,7 @@
#define __PLUMED_multicolvar_MultiColvar_h
#include "MultiColvarBase.h"
+#include "tools/SwitchingFunction.h"
#include <vector>
#define PLUMED_MULTICOLVAR_INIT(ao) Action(ao),MultiColvar(ao)
@@ -53,6 +54,8 @@ protected:
void readTwoGroups( const std::string& key1, const std::string& key2 );
/// Read three groups
void readThreeGroups( const std::string& key1, const std::string& key2, const std::string& key3, const bool& allow2 );
+/// This is used to make neighbor list update fast when three atoms are involved in the colvar (e.g. ANGLES, WATERBRIDGE)
+ void threeBodyNeighborList( const SwitchingFunction& sf );
/// Add a collective variable
void addColvar( const std::vector<unsigned>& newatoms );
/// Add some derivatives for an atom
@@ -68,12 +71,14 @@ public:
~MultiColvar(){}
static void registerKeywords( Keywords& keys );
/// Resize all the dynamic arrays (used at neighbor list update time and during setup)
- virtual void resizeDynamicArrays();
+// virtual void resizeDynamicArrays();
/// Get the position of atom iatom
const Vector & getPosition(unsigned) const;
/// This is used in VectorMultiColvar. In there we use a MultiColvar as if it is
/// a MultiColvarFunction so we can calculate functions of vectors that output functions
virtual void calculationsRequiredBeforeNumericalDerivatives(){}
+/// Finish the update of the task list
+ void finishTaskListUpdate();
/// Calculate the multicolvar
virtual void calculate();
/// Update the atoms that have derivatives
@@ -88,8 +93,15 @@ public:
double getCharge(unsigned) const ;
/// Get the absolute index of atom iatom
AtomNumber getAbsoluteIndex(unsigned) const ;
+/// Get base quantity index
+ unsigned getBaseQuantityIndex( const unsigned& code );
};
+inline
+unsigned MultiColvar::getBaseQuantityIndex( const unsigned& code ){
+ return all_atoms.linkIndex( code );
+}
+
inline
unsigned MultiColvar::getAtomIndex( const unsigned& iatom ) const {
plumed_dbg_assert( iatom<natomsper );
diff --git a/src/multicolvar/MultiColvarBase.cpp b/src/multicolvar/MultiColvarBase.cpp
index d3aee5010..08ce7a22d 100644
--- a/src/multicolvar/MultiColvarBase.cpp
+++ b/src/multicolvar/MultiColvarBase.cpp
@@ -48,7 +48,6 @@ ActionWithValue(ao),
ActionWithVessel(ao),
usepbc(false),
updateFreq(0),
-lastUpdate(0),
usespecies(false)
{
if( keywords.exists("NOPBC") ){
@@ -57,8 +56,13 @@ usespecies(false)
}
if( keywords.exists("SPECIES") ) usespecies=true;
if( keywords.exists("NL_STRIDE") ) parse("NL_STRIDE",updateFreq);
- if(updateFreq>0) log.printf(" Updating contributors every %d steps.\n",updateFreq);
- else log.printf(" Updating contributors every step.\n");
+ if(updateFreq>0){
+ firsttime=true;
+ log.printf(" Updating contributors every %d steps.\n",updateFreq);
+ } else {
+ firsttime=false; contributorsAreUnlocked=true; // This will lock during first prepare step methinks
+ log.printf(" Updating contributors every step.\n");
+ }
}
void MultiColvarBase::copyAtomListToFunction( MultiColvarBase* myfunction ){
@@ -76,8 +80,6 @@ void MultiColvarBase::copyActiveAtomsToFunction( MultiColvarBase* myfunction ){
}
void MultiColvarBase::setupMultiColvarBase(){
- // Activate everything
- taskList.activateAll();
// Setup decoder array
if( !usespecies ){
decoder.resize( ablocks.size() ); unsigned code=1;
@@ -85,51 +87,48 @@ void MultiColvarBase::setupMultiColvarBase(){
} else if( ablocks.size()>0 ) {
plumed_assert( ablocks.size()==1 );
// Setup coordination sphere
- csphere_atoms.resize( taskList.fullSize() );
- for(unsigned i=0;i<taskList.fullSize();++i){
+ csphere_atoms.resize( getFullNumberOfTasks() ); unsigned nflags=0;
+ for(unsigned i=0;i<getFullNumberOfTasks();++i){
for(unsigned j=0;j<ablocks[0].size();++j){
- if( taskList(i)!=ablocks[0][j] ) csphere_atoms[i].addIndexToList( ablocks[0][j] );
+ if( getActiveTask(i)!=ablocks[0][j] ){
+ csphere_atoms[i].addIndexToList( ablocks[0][j] ); nflags++;
+ }
}
csphere_atoms[i].activateAll();
}
+ csphere_flags.resize( nflags, 0 );
}
-
- // Resize stuff in derived classes
- resizeDynamicArrays();
- // Resize local arrays
- resizeLocalArrays();
- // And resize the local vessels
- resizeFunctions();
+ finishTaskListUpdate();
}
-void MultiColvarBase::requestAtoms(){
- ActionAtomistic::requestAtoms( all_atoms.retrieveActiveList() );
-}
void MultiColvarBase::prepare(){
- bool updatetime=false;
- if( contributorsAreUnlocked ){
- taskList.mpi_gatherActiveMembers( comm );
- if( usespecies ) mpi_gatherActiveMembers( comm, csphere_atoms );
- lockContributors(); updatetime=true;
- }
- if( updateFreq>0 && (getStep()-lastUpdate)>=updateFreq ){
- taskList.activateAll();
- if(usespecies){
- for(unsigned i=0;i<taskList.getNumberActive();++i) csphere_atoms[i].activateAll();
- }
- unlockContributors(); updatetime=true; lastUpdate=getStep();
- }
- if(updatetime){
- // Resize stuff in derived classes
- resizeDynamicArrays();
- // Resize local arrays
- resizeLocalArrays();
- // Resize vessels
- resizeFunctions();
+ if( contributorsAreUnlocked ) lockContributors();
+ if( updateFreq>0 ){
+ if( firsttime || getStep()%updateFreq==0 ){ firsttime=false; unlockContributors(); }
}
}
+void MultiColvarBase::updateCSphereArrays(){
+ if( !usespecies || isDensity() ) return ;
+
+ if( contributorsAreUnlocked ){
+ if( !serialCalculation() ) comm.Sum( csphere_flags );
+ unsigned istart=0;
+ for(unsigned i=0;i<getCurrentNumberOfActiveTasks();++i){
+ csphere_atoms[i].deactivateAll();
+ for(unsigned j=0;j<csphere_atoms[i].fullSize();++j){
+ if( csphere_flags[istart+j]==0 ) csphere_atoms[i].activate(j);
+ }
+ csphere_atoms[i].updateActiveMembers();
+ istart += csphere_atoms[i].fullSize();
+ }
+ plumed_assert( istart==csphere_flags.size() );
+ } else {
+ for(unsigned i=0;i<csphere_flags.size();++i) csphere_flags[i]=0;
+ }
+}
+
void MultiColvarBase::resizeLocalArrays(){
atoms_with_derivatives.clear();
for(unsigned i=0;i<getNumberOfAtoms();++i) atoms_with_derivatives.addIndexToList( i );
@@ -142,23 +141,26 @@ void MultiColvarBase::resizeLocalArrays(){
forcesToApply.resize( getNumberOfDerivatives() );
}
-bool MultiColvarBase::setupCurrentAtomList(){
+bool MultiColvarBase::setupCurrentAtomList( const unsigned& taskCode ){
if( usespecies ){
natomsper=1;
- current_atoms[0]=all_atoms.linkIndex( current );
+ current_atoms[0]=getBaseQuantityIndex( taskCode );
+ if( contributorsAreUnlocked ){
+ csphere_start=0; for(unsigned i=0;i<taskCode;++i) csphere_start+=csphere_atoms[i].fullSize();
+ }
for(unsigned j=0;j<ablocks.size();++j){
- for(unsigned i=0;i<csphere_atoms[current].getNumberActive();++i){
- current_atoms[natomsper]=all_atoms.linkIndex( csphere_atoms[current][i] );
+ for(unsigned i=0;i<csphere_atoms[taskCode].getNumberActive();++i){
+ current_atoms[natomsper]=getBaseQuantityIndex( csphere_atoms[taskCode][i] );
natomsper++;
}
}
if( natomsper==1 ) return isDensity();
} else {
natomsper=current_atoms.size();
- unsigned scode = current;
+ unsigned scode = taskCode;
for(unsigned i=0;i<ablocks.size();++i){
unsigned ind=std::floor( scode / decoder[i] );
- current_atoms[i]=all_atoms.linkIndex( ablocks[i][ind] );
+ current_atoms[i]=getBaseQuantityIndex( ablocks[i][ind] );
scode -= ind*decoder[i];
}
}
@@ -171,7 +173,7 @@ void MultiColvarBase::performTask(){
// Currently no central atoms have derivatives so deactive them all
atomsWithCatomDer.deactivateAll();
// Retrieve the atom list
- if( !setupCurrentAtomList() ) return;
+ if( !setupCurrentAtomList( getCurrentTask() ) ) return;
// Do nothing if there are no active atoms in the colvar
// if( colvar_atoms[current].getNumberActive()==0 ){
diff --git a/src/multicolvar/MultiColvarBase.h b/src/multicolvar/MultiColvarBase.h
index a343a162e..e04986827 100644
--- a/src/multicolvar/MultiColvarBase.h
+++ b/src/multicolvar/MultiColvarBase.h
@@ -48,7 +48,7 @@ private:
bool usepbc;
/// Everything for controlling the updating of neighbor lists
int updateFreq;
- unsigned lastUpdate;
+ bool firsttime;
/// The list of all the atoms involved in the colvar
DynamicList<AtomNumber> all_atoms;
/// Variables used for central atoms
@@ -57,7 +57,11 @@ private:
/// The forces we are going to apply to things
std::vector<double> forcesToApply;
/// Neighbor lists for coordination numbers
+ unsigned csphere_start;
+ std::vector<unsigned> csphere_flags;
std::vector<DynamicList<unsigned> > csphere_atoms;
+/// This does neighbor list update for atom centered symmetry functions
+ void updateCSphereArrays();
/// This resizes the local arrays after neighbor list updates and during initialization
void resizeLocalArrays();
protected:
@@ -77,8 +81,6 @@ protected:
std::vector<unsigned> current_atoms;
/// Finish setting up the multicolvar base
void setupMultiColvarBase();
-/// Request the atoms from action atomistic
- void requestAtoms();
/// Get the separation between a pair of vectors
Vector getSeparation( const Vector& vec1, const Vector& vec2 ) const ;
/// Do we use pbc to calculate this quantity
@@ -106,14 +108,17 @@ protected:
/// Calculate and store getElementValue(uder)/getElementValue(vder) and its derivatives in getElementValue(iout)
void quotientRule( const unsigned& uder, const unsigned& vder, const unsigned& iout );
/// This sets up the list of atoms that are involved in this colvar
- bool setupCurrentAtomList();
+ bool setupCurrentAtomList( const unsigned& taskCode );
public:
MultiColvarBase(const ActionOptions&);
~MultiColvarBase(){}
static void registerKeywords( Keywords& keys );
+/// Used in setupCurrentAtomList to get atom numbers
+/// Base quantities are different in MultiColvar and MultiColvarFunction
+ virtual unsigned getBaseQuantityIndex( const unsigned& code )=0;
/// Prepare for the calculation
void prepare();
- virtual void resizeDynamicArrays()=0;
+// virtual void resizeDynamicArrays()=0;
/// Perform one of the tasks
void performTask();
/// And a virtual function which actually computes the colvar
@@ -127,8 +132,6 @@ public:
void clearDerivativesAfterTask( const unsigned& ider );
/// Apply the forces from this action
void apply();
-/// Deactivate one of the tasks
- void deactivate_task();
/// Get the number of derivatives for this action
unsigned getNumberOfDerivatives(); // N.B. This is replacing the virtual function in ActionWithValue
/// Get the number of quantities that are calculated each time
@@ -167,14 +170,7 @@ void MultiColvarBase::removeAtomRequest( const unsigned& i, const double& weight
plumed_dbg_assert( usespecies );
if( !contributorsAreUnlocked ) return;
plumed_dbg_assert( weight<getTolerance() );
-// GAT neighbor list
- if( weight<getNLTolerance() ) csphere_atoms[current].deactivate( i );
-}
-
-inline
-void MultiColvarBase::deactivate_task(){
- if( !contributorsAreUnlocked ) return; // Deactivating tasks only possible during neighbor list update
- ActionWithVessel::deactivate_task(); // Deactivate the colvar from the list
+ if( weight<getNLTolerance() ) csphere_flags[ csphere_start + i ] = 1;
}
inline
diff --git a/src/multicolvar/MultiColvarFunction.cpp b/src/multicolvar/MultiColvarFunction.cpp
index d0c91aaa6..9f43dd91e 100644
--- a/src/multicolvar/MultiColvarFunction.cpp
+++ b/src/multicolvar/MultiColvarFunction.cpp
@@ -59,11 +59,11 @@ MultiColvarBase(ao)
log.printf(" calculating function for atoms ");
for(unsigned i=0;i<atoms.size();++i){
log.printf("%d ",atoms[i].serial() );
- taskList.addIndexToList( mycolv->getInternalIndex(atoms[i]) );
+ addTaskToList( mycolv->getInternalIndex(atoms[i]) );
}
log.printf("\n");
} else {
- for(unsigned i=0;i<mycolv->taskList.fullSize();++i) taskList.addIndexToList( i );
+ for(unsigned i=0;i<mycolv->getFullNumberOfTasks();++i) addTaskToList( i );
}
usespecies=true; ablocks.resize(1); ablocks[0].resize( getNumberOfBaseFunctions() );
for(unsigned i=0;i<getNumberOfBaseFunctions();++i) ablocks[0][i]=i;
@@ -73,7 +73,7 @@ MultiColvarBase(ao)
for(unsigned i=0;i<2;++i) ablocks[i].resize(nblock);
for(unsigned i=0;i<getNumberOfBaseFunctions();++i){ ablocks[0][i]=i; ablocks[1][i]=i; }
for(unsigned i=1;i<getNumberOfBaseFunctions();++i){
- for(unsigned j=0;j<i;++j) taskList.addIndexToList( i*nblock + j );
+ for(unsigned j=0;j<i;++j) addTaskToList( i*nblock + j );
}
current_atoms.resize( 2 );
}
@@ -90,36 +90,59 @@ Vector MultiColvarFunction::getSeparation( const Vector& vec1, const Vector& vec
return mycolv->getSeparation( vec1, vec2 );
}
-void MultiColvarFunction::unlockContributors(){
- plumed_massert( mycolv->contributorsAreUnlocked,"contributors in base colvar are not unlocked");
- ActionWithVessel::unlockContributors();
-}
-
-void MultiColvarFunction::lockContributors(){
+void MultiColvarFunction::finishTaskListUpdate(){
+ updateCSphereArrays(); // Stuff for atom centered symmetry function nlist
// Make a list of the tasks required
- std::vector<bool> additionalTasks( mycolv->getNumberOfTasks(), false );
- for(unsigned i=0;i<taskList.getNumberActive();++i){
- current=taskList[i];
- for(unsigned j=0;j<getNAtoms();++j) additionalTasks[ getAtomIndex(j) ]=true;
+ std::vector<bool> additionalTasks( mycolv->getFullNumberOfTasks(), false );
+ for(unsigned i=0;i<getCurrentNumberOfActiveTasks();++i){
+ bool check=setupCurrentAtomList( getActiveTask(i) );
+ plumed_assert( check );
+ for(unsigned j=0;j<natomsper;++j) additionalTasks[ current_atoms[j] ] = true;
}
- // And add these to the requirements in the base colvar
- mycolv->activateTheseTasks( additionalTasks );
-
- // Redo preparation step
+ // Add these requirements in the base colvar
+ mycolv->activateTheseTasks( additionalTasks );
+ // Redo preparation step for base colvar
mycolv->prepare();
-
- // And lock
- ActionWithVessel::lockContributors();
-}
-
-void MultiColvarFunction::resizeDynamicArrays(){
+ // Copy the active atoms here
mycolv->copyActiveAtomsToFunction( this );
// Request the atoms
- requestAtoms();
+ ActionAtomistic::requestAtoms( all_atoms.retrieveActiveList() );
// Rerequest the dependency
addDependency(mycolv);
+ // Resize arrays in MultiColvarBase
+ resizeLocalArrays();
}
+// void MultiColvarFunction::unlockContributors(){
+// plumed_massert( mycolv->contributorsAreUnlocked,"contributors in base colvar are not unlocked");
+// ActionWithVessel::unlockContributors();
+// }
+//
+// void MultiColvarFunction::lockContributors(){
+// // Make a list of the tasks required
+// std::vector<bool> additionalTasks( mycolv->getNumberOfTasks(), false );
+// for(unsigned i=0;i<taskList.getNumberActive();++i){
+// current=taskList[i];
+// for(unsigned j=0;j<getNAtoms();++j) additionalTasks[ getAtomIndex(j) ]=true;
+// }
+// // And add these to the requirements in the base colvar
+// mycolv->activateTheseTasks( additionalTasks );
+//
+// // Redo preparation step
+// mycolv->prepare();
+//
+// // And lock
+// ActionWithVessel::lockContributors();
+// }
+//
+// void MultiColvarFunction::resizeDynamicArrays(){
+// mycolv->copyActiveAtomsToFunction( this );
+// // Request the atoms
+// requestAtoms();
+// // Rerequest the dependency
+// addDependency(mycolv);
+// }
+
void MultiColvarFunction::calculate(){
if( checkNumericalDerivatives() ){
// Clear any derivatives in base colvar that were
diff --git a/src/multicolvar/MultiColvarFunction.h b/src/multicolvar/MultiColvarFunction.h
index 9a84bd26e..f3fcc3d23 100644
--- a/src/multicolvar/MultiColvarFunction.h
+++ b/src/multicolvar/MultiColvarFunction.h
@@ -43,8 +43,6 @@ protected:
MultiColvarBase* getPntrToMultiColvar();
/// Finish off the setup of the VectorFunction
void completeSetup();
-/// Get the index of an atom
- virtual unsigned getAtomIndex( const unsigned& ) const ;
/// Get the position of one of the central atoms
Vector getPositionOfCentralAtom(const unsigned&) const;
/// Add derivatives of value wrt to an atomic position
@@ -63,6 +61,10 @@ public:
void lockContributors();
/// Active element in atoms_with_derivatives
void atomHasDerivative( const unsigned& iatom );
+/// Used to get atom numbers
+ unsigned getBaseQuantityIndex( const unsigned& code );
+/// Finish task list update
+ void finishTaskListUpdate();
/// Resize the dynamic arrays
void resizeDynamicArrays();
/// Update the atoms that are active
@@ -78,14 +80,13 @@ public:
};
inline
-unsigned MultiColvarFunction::getNumberOfBaseFunctions() const {
- return mycolv->taskList.fullSize();
-}
+unsigned MultiColvarFunction::getBaseQuantityIndex( const unsigned& code ){
+ return mycolv->getPositionInFullTaskList( code );
+}
inline
-unsigned MultiColvarFunction::getAtomIndex( const unsigned& iatom ) const {
- plumed_dbg_assert( iatom<natomsper );
- return mycolv->getIndexForTask( current_atoms[iatom] );
+unsigned MultiColvarFunction::getNumberOfBaseFunctions() const {
+ return mycolv->getFullNumberOfTasks();
}
inline
@@ -96,17 +97,17 @@ MultiColvarBase* MultiColvarFunction::getPntrToMultiColvar(){
inline
Vector MultiColvarFunction::getPositionOfCentralAtom( const unsigned& iatom ) const {
plumed_dbg_assert( iatom<natomsper );
- return catoms->getPosition( getAtomIndex(iatom) );
+ return catoms->getPosition( current_atoms[iatom] );
}
inline
void MultiColvarFunction::addCentralAtomsDerivatives( const unsigned& iatom, const Vector& der ){
plumed_dbg_assert( iatom<natomsper );
if( usingLowMem() ){
- catoms->recompute( getAtomIndex(iatom), 0 );
+ catoms->recompute( current_atoms[iatom], 0 );
catoms->addAtomsDerivatives( 0, 0, der, this );
} else {
- catoms->addAtomsDerivatives( getAtomIndex(iatom), 0, der, this );
+ catoms->addAtomsDerivatives( current_atoms[iatom], 0, der, this );
}
}
@@ -114,10 +115,10 @@ inline
void MultiColvarFunction::addCentralAtomsDerivativesOfWeight( const unsigned& iatom, const Vector& der ){
plumed_dbg_assert( iatom<natomsper );
if( usingLowMem() ){
- catoms->recompute( getAtomIndex(iatom), 0 );
+ catoms->recompute( current_atoms[iatom], 0 );
catoms->addAtomsDerivatives( 0, 1, der, this );
} else {
- catoms->addAtomsDerivatives( getAtomIndex(iatom), 1, der, this );
+ catoms->addAtomsDerivatives( current_atoms[iatom], 1, der, this );
}
}
@@ -130,7 +131,7 @@ inline
void MultiColvarFunction::addDerivativeOfCentralAtomPos( const unsigned& iatom, const Tensor& der ){
plumed_dbg_assert( iatom<natomsper );
if( usingLowMem() ){
- catoms->recompute( getAtomIndex(iatom), 0 ); Vector tmpder;
+ catoms->recompute( current_atoms[iatom], 0 ); Vector tmpder;
for(unsigned i=0;i<3;++i){
for(unsigned j=0;j<3;++j) tmpder[j]=der(i,j);
catoms->addAtomsDerivatives( 0, 2+i, tmpder, this );
@@ -139,7 +140,7 @@ void MultiColvarFunction::addDerivativeOfCentralAtomPos( const unsigned& iatom,
Vector tmpder;
for(unsigned i=0;i<3;++i){
for(unsigned j=0;j<3;++j) tmpder[j]=der(i,j);
- catoms->addAtomsDerivatives( getAtomIndex(iatom), 2+i, tmpder, this );
+ catoms->addAtomsDerivatives( current_atoms[iatom], 2+i, tmpder, this );
}
}
}
diff --git a/src/multicolvar/StoreCentralAtomsVessel.cpp b/src/multicolvar/StoreCentralAtomsVessel.cpp
index 07a55f4d6..ecd1d29b7 100644
--- a/src/multicolvar/StoreCentralAtomsVessel.cpp
+++ b/src/multicolvar/StoreCentralAtomsVessel.cpp
@@ -54,7 +54,7 @@ Vector StoreCentralAtomsVessel::getPosition( const unsigned& iatom ){
void StoreCentralAtomsVessel::performTask( const unsigned& itask ){
mycolv->atomsWithCatomDer.deactivateAll();
- bool check=mycolv->setupCurrentAtomList();
+ bool check=mycolv->setupCurrentAtomList( mycolv->getCurrentTask() );
plumed_dbg_assert( !check );
Vector ignore = mycolv->retrieveCentralAtomPos();
}
diff --git a/src/secondarystructure/SecondaryStructureRMSD.cpp b/src/secondarystructure/SecondaryStructureRMSD.cpp
index 92d6e3b85..861382b03 100644
--- a/src/secondarystructure/SecondaryStructureRMSD.cpp
+++ b/src/secondarystructure/SecondaryStructureRMSD.cpp
@@ -58,7 +58,7 @@ void SecondaryStructureRMSD::registerKeywords( Keywords& keys ){
keys.add("hidden","NL_STRIDE","the frequency with which the neighbor list should be updated. Between neighbour list update steps all quantities "
"that contributed less than TOL at the previous neighbor list update step are ignored.");
ActionWithVessel::registerKeywords( keys );
- keys.use("LESS_THAN"); keys.use("MIN");
+ keys.use("LESS_THAN"); keys.use("MIN"); keys.use("NL_TOL");
}
SecondaryStructureRMSD::SecondaryStructureRMSD(const ActionOptions&ao):
@@ -67,8 +67,6 @@ ActionAtomistic(ao),
ActionWithValue(ao),
ActionWithVessel(ao),
updateFreq(0),
-lastUpdate(0),
-reduceAtNextStep(false),
align_strands(false),
s_cutoff(0),
align_atom_1(0),
@@ -82,8 +80,13 @@ align_atom_2(0)
parseFlag("VERBOSE",verbose_output);
if( keywords.exists("NL_STRIDE") ) parse("NL_STRIDE",updateFreq);
- if(updateFreq>0) log.printf(" Updating contributors every %d steps.\n",updateFreq);
- else log.printf(" Updating contributors every step.\n");
+ if(updateFreq>0){
+ firsttime=true;
+ log.printf(" Updating contributors every %d steps.\n",updateFreq);
+ } else {
+ firsttime=false; contributorsAreUnlocked=true; // This will lock during first prepare step methinks
+ log.printf(" Updating contributors every step.\n");
+ }
if( keywords.exists("STRANDS_CUTOFF") ){
parse("STRANDS_CUTOFF",s_cutoff); align_strands=true;
@@ -131,7 +134,7 @@ void SecondaryStructureRMSD::addColvar( const std::vector<unsigned>& newatoms ){
for(unsigned i=0;i<newatoms.size();++i) log.printf("%d ",all_atoms(newatoms[i]).serial() );
log.printf("\n");
}
- taskList.addIndexToList( colvar_atoms.size() );
+ addTaskToList( colvar_atoms.size() );
colvar_atoms.push_back( newatoms );
}
@@ -148,14 +151,8 @@ void SecondaryStructureRMSD::setSecondaryStructure( std::vector<Vector>& structu
}
if( secondary_rmsd.size()==0 && secondary_drmsd.size()==0 ){
- pos.resize( structure.size() ); taskList.activateAll();
- all_atoms.deactivateAll();
- for(unsigned i=0;i<taskList.getNumberActive();++i){
- for(unsigned j=0;j<colvar_atoms[i].size();++j) all_atoms.activate( colvar_atoms[i][j] );
- }
- all_atoms.updateActiveMembers();
- ActionAtomistic::requestAtoms( all_atoms.retrieveActiveList() );
- forcesToApply.resize( getNumberOfDerivatives() );
+ pos.resize( structure.size() );
+ finishTaskListUpdate();
readVesselKeywords();
if( getNumberOfVessels()==0 ){
@@ -191,26 +188,20 @@ void SecondaryStructureRMSD::setSecondaryStructure( std::vector<Vector>& structu
}
void SecondaryStructureRMSD::prepare(){
- bool updatetime=false;
- if( reduceAtNextStep ){
- taskList.mpi_gatherActiveMembers( comm );
- reduceAtNextStep=false; updatetime=true;
- }
- if( updateFreq>0 && (getStep()-lastUpdate)>=updateFreq ){
- taskList.activateAll();
- reduceAtNextStep=true; updatetime=true;
- lastUpdate=getStep();
+ if( contributorsAreUnlocked ) lockContributors();
+ if( updateFreq>0 ){
+ if( firsttime || getStep()%updateFreq==0 ){ firsttime=false; unlockContributors(); }
}
- if(updatetime){
- all_atoms.deactivateAll();
- for(unsigned i=0;i<taskList.getNumberActive();++i){
- for(unsigned j=0;j<colvar_atoms[i].size();++j) all_atoms.activate( colvar_atoms[i][j] );
- }
- all_atoms.updateActiveMembers();
- ActionAtomistic::requestAtoms( all_atoms.retrieveActiveList() );
- forcesToApply.resize( getNumberOfDerivatives() );
- resizeFunctions();
+}
+
+void SecondaryStructureRMSD::finishTaskListUpdate(){
+ all_atoms.deactivateAll();
+ for(unsigned i=0;i<getCurrentNumberOfActiveTasks();++i){
+ for(unsigned j=0;j<colvar_atoms[getActiveTask(i)].size();++j) all_atoms.activate( colvar_atoms[getActiveTask(i)][j] );
}
+ all_atoms.updateActiveMembers();
+ ActionAtomistic::requestAtoms( all_atoms.retrieveActiveList() );
+ forcesToApply.resize( getNumberOfDerivatives() );
}
void SecondaryStructureRMSD::calculate(){
@@ -263,7 +254,7 @@ void SecondaryStructureRMSD::performTask(){
void SecondaryStructureRMSD::mergeDerivatives( const unsigned& ider, const double& df ){
plumed_dbg_assert( ider==0 );
- for(unsigned i=0;i<colvar_atoms[current].size();++i){
+ for(unsigned i=0;i<colvar_atoms[getCurrentTask()].size();++i){
unsigned thisatom=getAtomIndex(i), thispos=3*thisatom;
Vector ader=der[closest][i];
accumulateDerivative( thispos, df*ader[0] ); thispos++;
@@ -272,7 +263,7 @@ void SecondaryStructureRMSD::mergeDerivatives( const unsigned& ider, const doubl
}
if( alignType!="DRMSD" ){
vir[closest].zero();
- for(unsigned i=0;i<colvar_atoms[current].size();++i){
+ for(unsigned i=0;i<colvar_atoms[getCurrentTask()].size();++i){
vir[closest]+=(-1.0*Tensor( pos[i], der[closest][i] ));
}
}
diff --git a/src/secondarystructure/SecondaryStructureRMSD.h b/src/secondarystructure/SecondaryStructureRMSD.h
index f076bd94f..584495172 100644
--- a/src/secondarystructure/SecondaryStructureRMSD.h
+++ b/src/secondarystructure/SecondaryStructureRMSD.h
@@ -61,8 +61,7 @@ private:
std::vector<Tensor> vir;
/// Everything for controlling the updating of neighbor lists
int updateFreq;
- unsigned lastUpdate;
- bool reduceAtNextStep;
+ bool firsttime;
/// Variables for strands cutoff
bool align_strands;
double s_cutoff;
@@ -89,6 +88,7 @@ public:
unsigned getNumberOfFunctionsInAction();
unsigned getNumberOfDerivatives();
void prepare();
+ void finishTaskListUpdate();
void calculate();
void performTask();
void clearDerivativesAfterTask( const unsigned& );
@@ -109,7 +109,7 @@ unsigned SecondaryStructureRMSD::getNumberOfDerivatives(){
inline
unsigned SecondaryStructureRMSD::getAtomIndex( const unsigned& iatom ){
- return all_atoms.linkIndex( colvar_atoms[current][iatom] );
+ return all_atoms.linkIndex( colvar_atoms[getCurrentTask()][iatom] );
}
}
diff --git a/src/tools/DynamicList.h b/src/tools/DynamicList.h
index 7a9760439..25a339f8b 100644
--- a/src/tools/DynamicList.h
+++ b/src/tools/DynamicList.h
@@ -178,8 +178,10 @@ public:
void setupMPICommunication( Communicator& comm );
/// Add something to the active list
void addIndexToList( const T & ii );
+/// Find the index of in the list which has value t
+ int getIndexOfElement( const T& t ) const ;
/// Make a particular element inactive
- void deactivate( const unsigned ii );
+ void deactivate( const T& t );
/// Make everything in the list inactive
void deactivateAll();
/// Make something active
@@ -245,10 +247,21 @@ void DynamicList<T>::setupMPICommunication( Communicator& comm ){
}
template <typename T>
-void DynamicList<T>::deactivate( const unsigned ii ){
- plumed_dbg_massert(ii<all.size(),"ii is out of bounds");
+int DynamicList<T>::getIndexOfElement( const T& t ) const {
+ bool found=false;
+ for(unsigned i=0;i<all.size();++i){
+ if( t==all[i] ){ found=true; return i; }
+ }
+ plumed_merror("Could not find an element in the dynamic list");
+ return 0;
+}
+
+template <typename T>
+void DynamicList<T>::deactivate( const T& t ){
plumed_dbg_assert( allWereActivated );
- if( onoff[ii]==0 || onoff[ii]%nprocessors!=0 ) return ;
+ unsigned ii=getIndexOfElement( t );
+ if( onoff[ii]==0 || onoff[ii]%nprocessors!=0 ) return;
+ // Deactivates the component
if( rank==0 ) onoff[ii]=nprocessors-1;
else onoff[ii]=nprocessors-rank;
}
@@ -258,6 +271,8 @@ void DynamicList<T>::deactivateAll(){
allWereDeactivated=true; allWereActivated=false;
for(unsigned i=0;i<nactive;++i) onoff[ active[i] ]= 0;
nactive=0;
+ // Reset translator
+ for(unsigned i=0;i<all.size();++i) translator[i]=i;
#ifndef NDEBUG
for(unsigned i=0;i<onoff.size();++i) plumed_dbg_assert( onoff[i]==0 );
#endif
diff --git a/src/vesselbase/ActionWithVessel.cpp b/src/vesselbase/ActionWithVessel.cpp
index 32d7c7384..e78edfaf0 100644
--- a/src/vesselbase/ActionWithVessel.cpp
+++ b/src/vesselbase/ActionWithVessel.cpp
@@ -70,8 +70,6 @@ ActionWithVessel::ActionWithVessel(const ActionOptions&ao):
if( nl_tolerance>epsilon ) log.printf(" and ignoring quantities less than %lf inbetween neighbor list update steps\n",nl_tolerance);
else log.printf("\n");
}
- // Setup stuff for communicating what tasks have been deactivated across all nodes
- taskList.setupMPICommunication( comm );
}
ActionWithVessel::~ActionWithVessel(){
@@ -98,6 +96,14 @@ BridgeVessel* ActionWithVessel::addBridgingVessel( ActionWithVessel* tome ){
return bv;
}
+void ActionWithVessel::addTaskToList( const unsigned& taskCode ){
+ plumed_assert( functions.size()==0 ); // We cannot add more tasks after vessels added
+ indexOfTaskInFullList.push_back( fullTaskList.size() );
+ fullTaskList.push_back( taskCode ); partialTaskList.push_back( taskCode );
+ taskFlags.push_back(0); nactive_tasks = fullTaskList.size();
+ plumed_assert( partialTaskList.size()==nactive_tasks && indexOfTaskInFullList.size()==nactive_tasks && taskFlags.size()==nactive_tasks );
+}
+
void ActionWithVessel::readVesselKeywords(){
// Set maxderivatives if it is too big
if( maxderivatives>getNumberOfDerivatives() ) maxderivatives=getNumberOfDerivatives();
@@ -150,19 +156,60 @@ void ActionWithVessel::resizeFunctions(){
tmpforces.resize( getNumberOfDerivatives() );
}
-void ActionWithVessel::deactivate_task(){
- plumed_dbg_assert( contributorsAreUnlocked );
- for(unsigned i=0;i<taskList.fullSize();++i){
- if( taskList(i)==current ) taskList.deactivate(i);
+void ActionWithVessel::unlockContributors(){
+ if( contributorsAreUnlocked ) return;
+ nactive_tasks = fullTaskList.size();
+ for(unsigned i=0;i<fullTaskList.size();++i){
+ partialTaskList[i] = fullTaskList[i]; taskFlags[i]=0;
+ indexOfTaskInFullList[i]=i;
+ }
+ finishTaskListUpdate();
+ contributorsAreUnlocked=true;
+ resizeFunctions();
+}
+
+void ActionWithVessel::lockContributors(){
+ if( !serial ) comm.Sum( taskFlags );
+ nactive_tasks = 0;
+ for(unsigned i=0;i<fullTaskList.size();++i){
+ // Deactivate sets inactive tasks to number not equal to zero
+ if( taskFlags[i]==0 ){
+ partialTaskList[nactive_tasks] = fullTaskList[i];
+ indexOfTaskInFullList[nactive_tasks]=i;
+ nactive_tasks++;
+ }
}
+ finishTaskListUpdate();
+ contributorsAreUnlocked=false;
+ resizeFunctions();
+}
+
+void ActionWithVessel::deactivateAllTasks(){
+ plumed_assert( contributorsAreUnlocked );
+ nactive_tasks = 0;
}
-void ActionWithVessel::activateTheseTasks( const std::vector<bool>& additionalTasks ){
- plumed_dbg_assert( additionalTasks.size()==taskList.fullSize() );
- for(unsigned i=0;i<additionalTasks.size();++i){
- if( additionalTasks[i] ) taskList.activate(i);
+void ActionWithVessel::activateTheseTasks( std::vector<bool>& additionalTasks ){
+ plumed_dbg_assert( additionalTasks.size()==fullTaskList.size() );
+ // Activate tasks that are already active locally
+ for(unsigned i=0;i<nactive_tasks;++i) additionalTasks[ indexOfTaskInFullList[i] ] = true;
+
+ nactive_tasks = 0;
+ for(unsigned i=0;i<fullTaskList.size();++i){
+ // Deactivate sets inactive tasks to number not equal to zero
+ if( additionalTasks[i] ){
+ partialTaskList[nactive_tasks] = fullTaskList[i];
+ indexOfTaskInFullList[nactive_tasks]=i;
+ nactive_tasks++;
+ } else {
+ taskFlags[i]=1;
+ }
}
- taskList.updateActiveMembers();
+}
+
+void ActionWithVessel::deactivate_task(){
+ plumed_dbg_assert( contributorsAreUnlocked );
+ taskFlags[task_index]=1;
}
void ActionWithVessel::doJobsRequiredBeforeTaskList(){
@@ -173,6 +220,7 @@ void ActionWithVessel::doJobsRequiredBeforeTaskList(){
}
void ActionWithVessel::runAllTasks(){
+ if( getExchangeStep() && !contributorsAreUnlocked ) error("contributors must be unlocked during exchange steps");
plumed_massert( functions.size()>0, "you must have a call to readVesselKeywords somewhere" );
unsigned stride=comm.Get_size();
unsigned rank=comm.Get_rank();
@@ -181,11 +229,11 @@ void ActionWithVessel::runAllTasks(){
// Make sure jobs are done
doJobsRequiredBeforeTaskList();
- for(unsigned i=rank;i<taskList.getNumberActive();i+=stride){
- // This is the position of the task in the dynamic list
- lindex=taskList.linkIndex(i);
+ for(unsigned i=rank;i<nactive_tasks;i+=stride){
+ // The index of the task in the full list
+ task_index=indexOfTaskInFullList[i];
// Store the task we are currently working on
- current=taskList[i];
+ current=partialTaskList[i];
// Calculate the stuff in the loop for this action
performTask();
// Weight should be between zero and one
@@ -244,7 +292,7 @@ bool ActionWithVessel::calculateAllVessels(){
void ActionWithVessel::finishComputations(){
// MPI Gather everything
- if(!serial && buffer.size()>0) comm.Sum( buffer);
+ if(!serial && buffer.size()>0) comm.Sum( buffer );
// Set the final value of the function
for(unsigned j=0;j<functions.size();++j) functions[j]->finish();
diff --git a/src/vesselbase/ActionWithVessel.h b/src/vesselbase/ActionWithVessel.h
index 5cf46ef38..e319707c9 100644
--- a/src/vesselbase/ActionWithVessel.h
+++ b/src/vesselbase/ActionWithVessel.h
@@ -71,6 +71,16 @@ private:
std::vector<Vessel*> functions;
/// Tempory storage for forces
std::vector<double> tmpforces;
+/// Ths full list of tasks we have to perform
+ std::vector<unsigned> fullTaskList;
+/// The current number of active tasks
+ unsigned nactive_tasks, task_index, current;
+/// The indices of the tasks in the full list of tasks
+ std::vector<unsigned> indexOfTaskInFullList;
+/// The list of currently active tasks
+ std::vector<unsigned> partialTaskList;
+/// This list is used to update the neighbor list
+ std::vector<unsigned> taskFlags;
protected:
/// A boolean that makes sure we don't accumulate very wrong derivatives
std::vector<bool> thisval_wasset;
@@ -78,14 +88,8 @@ protected:
bool contributorsAreUnlocked;
/// Does the weight have derivatives
bool weightHasDerivatives;
-/// The position of the current task in the taskList
- unsigned lindex;
-/// The numerical index of the task we are curently performing
- unsigned current;
/// This is used for numerical derivatives of bridge variables
unsigned bridgeVariable;
-/// The list of tasks we have to perform
- DynamicList<unsigned> taskList;
/// Set the maximum number of derivatives
void setMaximumNumberOfDerivatives( const unsigned& );
/// Add a vessel to the list of vessels
@@ -118,16 +122,33 @@ protected:
void accumulateDerivative( const unsigned& ider, const double& df );
/// Clear tempory data that is calculated for each task
void clearAfterTask();
+/// Is the calculation being done in serial
+ bool serialCalculation() const;
/// Are we using low memory
bool usingLowMem() const ;
/// Set that we are using low memory
void setLowMemOption(const bool& );
+/// Get the number of tasks that are currently active
+ unsigned getCurrentNumberOfActiveTasks() const ;
+/// Get the ith of the currently active tasks
+ unsigned getActiveTask( const unsigned& ii ) const ;
+/// Get the position of the ith active task in the full list
+ unsigned getPositionInFullTaskList( const unsigned& ii ) const ;
+/// Get the current task's position in the task list
+ unsigned getCurrentPositionInTaskList() const ;
+/// Return the number that provides instructions for the current task
+ unsigned getCurrentTask() const ;
+/// Deactivate all the tasks in the task list
+ void deactivateAllTasks();
+/// Add a task to the full list
+ void addTaskToList( const unsigned& taskCode );
public:
static void registerKeywords(Keywords& keys);
ActionWithVessel(const ActionOptions&ao);
~ActionWithVessel();
- virtual void unlockContributors();
- virtual void lockContributors();
+ void unlockContributors();
+ void lockContributors();
+ virtual void finishTaskListUpdate(){};
/// Activate the jth colvar
/// Deactivate the current task in future loops
virtual void deactivate_task();
@@ -147,13 +168,13 @@ public:
/// Get the list of indices that have derivatives
virtual void getIndexList( const unsigned& ntotal, const unsigned& jstore, const unsigned& maxder, std::vector<unsigned>& indices );
/// Switch on additional tasks
- void activateTheseTasks( const std::vector<bool>& addtionalTasks );
+ void activateTheseTasks( std::vector<bool>& addtionalTasks );
/// Do any jobs that are required before the task list is undertaken
virtual void doJobsRequiredBeforeTaskList();
/// Get the full size of the taskList dynamic list
- unsigned getNumberOfTasks() const ;
+ unsigned getFullNumberOfTasks() const ;
/// Get the index for a particular numbered task
- unsigned getIndexForTask( const unsigned& itask ) const ;
+// unsigned getIndexForTask( const unsigned& itask ) const ;
/// Calculate one of the functions in the distribution
virtual void performTask()=0;
/// Return a pointer to the field
@@ -252,24 +273,35 @@ void ActionWithVessel::accumulateDerivative( const unsigned& ider, const double&
}
inline
-void ActionWithVessel::unlockContributors(){
- plumed_dbg_assert( taskList.getNumberActive()==taskList.fullSize() );
- contributorsAreUnlocked=true;
+unsigned ActionWithVessel::getFullNumberOfTasks() const {
+ return fullTaskList.size();
}
inline
-void ActionWithVessel::lockContributors(){
- contributorsAreUnlocked=false;
+unsigned ActionWithVessel::getCurrentNumberOfActiveTasks() const {
+ return nactive_tasks;
}
inline
-unsigned ActionWithVessel::getNumberOfTasks() const {
- return taskList.fullSize();
+unsigned ActionWithVessel::getActiveTask( const unsigned& ii ) const {
+ plumed_dbg_assert( ii<nactive_tasks );
+ return partialTaskList[ii];
}
inline
-unsigned ActionWithVessel::getIndexForTask( const unsigned& itask ) const {
- return taskList.linkIndex( itask );
+unsigned ActionWithVessel::getPositionInFullTaskList( const unsigned& ii ) const {
+ plumed_dbg_assert( ii<nactive_tasks );
+ return indexOfTaskInFullList[ii];
+}
+
+// inline
+// unsigned ActionWithVessel::getIndexForTask( const unsigned& itask ) const {
+// return taskList.linkIndex( itask );
+// }
+
+inline
+bool ActionWithVessel::serialCalculation() const {
+ return serial;
}
inline
@@ -282,6 +314,16 @@ void ActionWithVessel::setLowMemOption(const bool& l){
lowmem=l;
}
+inline
+unsigned ActionWithVessel::getCurrentTask() const {
+ return current;
+}
+
+inline
+unsigned ActionWithVessel::getCurrentPositionInTaskList() const {
+ return task_index;
+}
+
}
}
#endif
diff --git a/src/vesselbase/Between.cpp b/src/vesselbase/Between.cpp
index ebeedc86e..af3266789 100644
--- a/src/vesselbase/Between.cpp
+++ b/src/vesselbase/Between.cpp
@@ -86,7 +86,9 @@ bool Between::calculate(){
double val=getAction()->getElementValue(0);
double dval, f = hist.calculate(val, dval);
- addValueIgnoringTolerance(1,weight);
+ bool bigw=addValueUsingTolerance(1,weight);
+ if( !bigw ) return false;
+
double contr=weight*f;
bool addval=addValueUsingTolerance(0,contr);
if( addval ){
diff --git a/src/vesselbase/Moments.cpp b/src/vesselbase/Moments.cpp
index aa227753e..bf971532c 100644
--- a/src/vesselbase/Moments.cpp
+++ b/src/vesselbase/Moments.cpp
@@ -96,7 +96,7 @@ void Moments::finish(){
StoreDataVessel::finish();
const double pi=3.141592653589793238462643383279502884197169399375105820974944592307;
- unsigned nvals=getAction()->getNumberOfTasks();
+ unsigned nvals=getAction()->getFullNumberOfTasks();
double mean=0; Value myvalue;
if( getAction()->isPeriodic() ){
diff --git a/src/vesselbase/StoreDataVessel.cpp b/src/vesselbase/StoreDataVessel.cpp
index 13b5e3f66..a4514e02d 100644
--- a/src/vesselbase/StoreDataVessel.cpp
+++ b/src/vesselbase/StoreDataVessel.cpp
@@ -49,9 +49,9 @@ void StoreDataVessel::resize(){
local_derivatives.resize( max_lowmem_stash * vecsize * getAction()->getNumberOfDerivatives() );
} else {
nspace = 1 + getAction()->maxderivatives;
- active_der.resize( getAction()->getNumberOfTasks() * ( 1 + getAction()->maxderivatives ) );
+ active_der.resize( getAction()->getFullNumberOfTasks() * ( 1 + getAction()->maxderivatives ) );
}
- resizeBuffer( getAction()->getNumberOfTasks()*vecsize*nspace );
+ resizeBuffer( getAction()->getFullNumberOfTasks()*vecsize*nspace );
}
void StoreDataVessel::prepare(){
@@ -63,14 +63,14 @@ void StoreDataVessel::getIndexList( const unsigned& ntotal, const unsigned& jsto
getAction()->getIndexList( ntotal, jstore, maxder, indices );
}
+void StoreDataVessel::setTaskToRecompute( const unsigned& ivec ){
+ getAction()->current = getAction()->fullTaskList[ivec];
+}
+
void StoreDataVessel::recompute( const unsigned& ivec, const unsigned& jstore ){
plumed_dbg_assert( getAction()->lowmem && jstore<max_lowmem_stash );
- // Get the underlying action with value
- ActionWithVessel* act = getAction();
-
// Set the task we want to reperform
- act->current = act->taskList(ivec);
- act->lindex = act->taskList.linkIndex(ivec);
+ setTaskToRecompute( ivec );
// Reperform the task
performTask( jstore );
// Store the derivatives
@@ -89,15 +89,15 @@ void StoreDataVessel::storeValues( const unsigned& myelem ){
}
void StoreDataVessel::storeDerivativesHighMem( const unsigned& myelem ){
- plumed_dbg_assert( myelem<getAction()->getNumberOfTasks() );
+ plumed_dbg_assert( myelem<getAction()->getFullNumberOfTasks() );
ActionWithVessel* act=getAction();
- getIndexList( act->getNumberOfTasks(), myelem, nspace-1, active_der );
+ getIndexList( act->getFullNumberOfTasks(), myelem, nspace-1, active_der );
// Store the values of the components and the derivatives if
unsigned nder = act->getNumberOfDerivatives();
for(unsigned icomp=data_start;icomp<data_start + vecsize;++icomp){
unsigned ibuf = myelem * ( vecsize*nspace ) + (icomp-data_start)*nspace + 1;
- unsigned kder = act->getNumberOfTasks() + myelem * ( nspace - 1 );
+ unsigned kder = act->getFullNumberOfTasks() + myelem * ( nspace - 1 );
for(unsigned jder=0;jder<active_der[myelem];++jder){
addToBufferElement( ibuf, act->getElementDerivative(nder*icomp + active_der[ kder ]) );
kder++; ibuf++;
@@ -123,7 +123,7 @@ void StoreDataVessel::storeDerivativesLowMem( const unsigned& jstore ){
}
bool StoreDataVessel::calculate(){
- unsigned myelem = getAction()->lindex;
+ unsigned myelem = getAction()->getCurrentPositionInTaskList();
// Normalize vector if it is required
finishTask( myelem );
@@ -155,7 +155,7 @@ double StoreDataVessel::chainRule( const unsigned& ival, const unsigned& ider, c
ibuf+=maxder;
}
} else {
- plumed_dbg_assert( ival<getAction()->getNumberOfTasks() );
+ plumed_dbg_assert( ival<getAction()->getFullNumberOfTasks() );
unsigned ibuf=ival*(vecsize*nspace) + 1 + ider;
for(unsigned icomp=0;icomp<vecsize;++icomp){
dfout+=df[icomp]*getBufferElement(ibuf);
@@ -182,7 +182,7 @@ void StoreDataVessel::chainRule( const unsigned& ival, const std::vector<double>
}
}
} else {
- plumed_dbg_assert( ival<getAction()->getNumberOfTasks() );
+ plumed_dbg_assert( ival<getAction()->getFullNumberOfTasks() );
for(unsigned ider=0;ider<active_der[ival];++ider){
final_derivatives[ider]=0.0;
unsigned ibuf=ival*(vecsize*nspace) + 1 + ider;
@@ -201,7 +201,7 @@ void StoreDataVessel::chainRule( const unsigned& ival, const unsigned& jout, con
unsigned kder, outstart = jout*getAction()->getNumberOfDerivatives();
if( getAction()->lowmem ) kder = max_lowmem_stash + ival*getAction()->getNumberOfDerivatives();
- else kder = getAction()->getNumberOfTasks() + ival*(nspace-1);
+ else kder = getAction()->getFullNumberOfTasks() + ival*(nspace-1);
for(unsigned i=0;i<active_der[ival];++i){
act->addElementDerivative( outstart + active_der[kder+i], final_derivatives[i] );
@@ -215,7 +215,7 @@ void StoreDataVessel::chainRule( const unsigned& ival, const unsigned& jout, con
unsigned kder, jder;
if( getAction()->lowmem ) kder = max_lowmem_stash + ival*getAction()->getNumberOfDerivatives();
- else kder = getAction()->getNumberOfTasks() + ival*(nspace-1);
+ else kder = getAction()->getFullNumberOfTasks() + ival*(nspace-1);
jder = jout*act->getNumberOfDerivatives() + active_der[kder+ider];
act->addElementDerivative( jder, chainRule( ival, ider, df ) );
@@ -228,7 +228,7 @@ void StoreDataVessel::chainRule( const unsigned& ival, const std::vector<double>
unsigned kder;
if( getAction()->lowmem ) kder = max_lowmem_stash + ival*getAction()->getNumberOfDerivatives();
- else kder = getAction()->getNumberOfTasks() + ival*(nspace-1);
+ else kder = getAction()->getFullNumberOfTasks() + ival*(nspace-1);
for(unsigned i=0;i<active_der[ival];++i) val->addDerivative( active_der[kder+i] , final_derivatives[i] );
}
@@ -239,7 +239,7 @@ void StoreDataVessel::chainRule( const unsigned& ival, const std::vector<double>
unsigned kder;
if( getAction()->lowmem ) kder = max_lowmem_stash + ival*getAction()->getNumberOfDerivatives();
- else kder = getAction()->getNumberOfTasks() + ival*(nspace-1);
+ else kder = getAction()->getFullNumberOfTasks() + ival*(nspace-1);
for(unsigned i=0;i<active_der[ival];++i) derout[ active_der[kder+i] ] += final_derivatives[i];
}
@@ -247,7 +247,7 @@ void StoreDataVessel::chainRule( const unsigned& ival, const std::vector<double>
void StoreDataVessel::transformComponents( const unsigned& jstore, const double& weight, double& wdf, const std::vector<double>& dfvec ){
plumed_dbg_assert( dfvec.size()==vecsize );
ActionWithVessel* act = getAction();
- unsigned myelem = act->lindex;
+ unsigned myelem = act->getCurrentPositionInTaskList();
unsigned ibuf = myelem * vecsize * nspace;
for(unsigned icomp=0;icomp<vecsize;++icomp){
@@ -256,7 +256,7 @@ void StoreDataVessel::transformComponents( const unsigned& jstore, const double&
}
if( !act->lowmem ) {
- plumed_dbg_assert( jstore<getAction()->getNumberOfTasks() );
+ plumed_dbg_assert( jstore<getAction()->getFullNumberOfTasks() );
for(unsigned ider=0;ider<active_der[myelem];++ider){
double comp2=0.0; unsigned ibuf = myelem * vecsize * nspace + 1 + ider;
for(unsigned jcomp=0;jcomp<vecsize;++jcomp){
@@ -301,9 +301,9 @@ void StoreDataVessel::chainRuleForComponent( const unsigned& ival, const unsigne
}
act->activateIndexes( kder, active_der[ival], active_der );
} else {
- plumed_dbg_assert( ival<getAction()->getNumberOfTasks() );
+ plumed_dbg_assert( ival<getAction()->getFullNumberOfTasks() );
unsigned ibuf = ival*(vecsize*nspace) + jcomp*nspace + 1;
- unsigned kder = getAction()->getNumberOfTasks() + ival*(nspace-1);
+ unsigned kder = getAction()->getFullNumberOfTasks() + ival*(nspace-1);
for(unsigned ider=0;ider<active_der[ival];++ider){
act->addElementDerivative( outstart + active_der[kder+ider], df*getBufferElement(ibuf+ider) );
}
diff --git a/src/vesselbase/StoreDataVessel.h b/src/vesselbase/StoreDataVessel.h
index c8f9f2ab1..be41a93d8 100644
--- a/src/vesselbase/StoreDataVessel.h
+++ b/src/vesselbase/StoreDataVessel.h
@@ -74,6 +74,8 @@ protected:
unsigned getNumberOfDerivatives( const unsigned& );
/// Retrieve the values from the underlying ActionWithVessel
void storeValues( const unsigned& );
+/// Set the Task that needs redoing
+ void setTaskToRecompute( const unsigned& ivec );
/// Get a component of the stored vector
double getComponent( const unsigned& , const unsigned& );
/// Chain rule the vector and output derivatives to a value
@@ -137,13 +139,13 @@ void StoreDataVessel::performTask( const unsigned& ivec ){
inline
double StoreDataVessel::getComponent( const unsigned& ival, const unsigned& jcomp ){
- plumed_dbg_assert( ival<getAction()->getNumberOfTasks() && jcomp<vecsize );
+ plumed_dbg_assert( ival<getAction()->getFullNumberOfTasks() && jcomp<vecsize );
return getBufferElement( ival*(vecsize*nspace) + jcomp*nspace );
}
inline
unsigned StoreDataVessel::getNumberOfDerivatives( const unsigned& ival ){
- plumed_dbg_assert( ival<getAction()->getNumberOfTasks() );
+ plumed_dbg_assert( ival<getAction()->getFullNumberOfTasks() );
return active_der[ival];
}
--
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