From 49a14f930af6b47af91999c62ab49c88b43231f2 Mon Sep 17 00:00:00 2001
From: Giovanni Bussi <giovanni.bussi@gmail.com>
Date: Tue, 6 Jun 2017 18:21:03 +0200
Subject: [PATCH] regtest

---
 regtest/basic/rt-mpi2sync/COLVAR.reference |    6 +
 regtest/basic/rt-mpi2sync/Makefile         |    1 +
 regtest/basic/rt-mpi2sync/config           |    6 +
 regtest/basic/rt-mpi2sync/deriv.reference  | 1141 ++++++++++++++++++++
 regtest/basic/rt-mpi2sync/ff.0.reference   |  550 ++++++++++
 regtest/basic/rt-mpi2sync/ff.1.reference   |  550 ++++++++++
 regtest/basic/rt-mpi2sync/ff.2.reference   |  550 ++++++++++
 regtest/basic/rt-mpi2sync/ff.3.reference   |  550 ++++++++++
 regtest/basic/rt-mpi2sync/plumed.dat       |   29 +
 regtest/basic/rt-mpi2sync/test.pdb         |  108 ++
 10 files changed, 3491 insertions(+)
 create mode 100644 regtest/basic/rt-mpi2sync/COLVAR.reference
 create mode 100644 regtest/basic/rt-mpi2sync/Makefile
 create mode 100644 regtest/basic/rt-mpi2sync/config
 create mode 100644 regtest/basic/rt-mpi2sync/deriv.reference
 create mode 100644 regtest/basic/rt-mpi2sync/ff.0.reference
 create mode 100644 regtest/basic/rt-mpi2sync/ff.1.reference
 create mode 100644 regtest/basic/rt-mpi2sync/ff.2.reference
 create mode 100644 regtest/basic/rt-mpi2sync/ff.3.reference
 create mode 100644 regtest/basic/rt-mpi2sync/plumed.dat
 create mode 100644 regtest/basic/rt-mpi2sync/test.pdb

diff --git a/regtest/basic/rt-mpi2sync/COLVAR.reference b/regtest/basic/rt-mpi2sync/COLVAR.reference
new file mode 100644
index 000000000..e2d96af18
--- /dev/null
+++ b/regtest/basic/rt-mpi2sync/COLVAR.reference
@@ -0,0 +1,6 @@
+#! FIELDS time c cexp cgaus dist dip dip2 xxx @12.bias @12.force2
+ 0.000000 15.119 24.183  0.651  2.001 13.597 30.718  1.263  0.035  0.354
+ 0.050000 15.094 24.199  0.792  1.984 13.952 30.612  1.318  0.022  0.222
+ 0.100000 15.352 24.268  0.893  1.987 14.420 30.506  1.393  0.310  3.100
+ 0.150000 15.714 24.365  1.069  1.991 14.785 30.472  1.475  1.273 12.733
+ 0.200000 15.764 24.358  1.170  1.985 14.926 30.477  1.491  1.460 14.600
diff --git a/regtest/basic/rt-mpi2sync/Makefile b/regtest/basic/rt-mpi2sync/Makefile
new file mode 100644
index 000000000..3703b27ce
--- /dev/null
+++ b/regtest/basic/rt-mpi2sync/Makefile
@@ -0,0 +1 @@
+include ../../scripts/test.make
diff --git a/regtest/basic/rt-mpi2sync/config b/regtest/basic/rt-mpi2sync/config
new file mode 100644
index 000000000..e5f0f8483
--- /dev/null
+++ b/regtest/basic/rt-mpi2sync/config
@@ -0,0 +1,6 @@
+mpiprocs=4
+type=driver
+# this is to test a different name
+arg="--plumed=plumed.dat --timestep=0.05 --ixyz trajectory.xyz --dump-forces ff --pdb test.pdb --debug-dd"
+extra_files="../../trajectories/trajectory.xyz"
+export PLUMED_ASYNC_SHARE=no
diff --git a/regtest/basic/rt-mpi2sync/deriv.reference b/regtest/basic/rt-mpi2sync/deriv.reference
new file mode 100644
index 000000000..faa8998ca
--- /dev/null
+++ b/regtest/basic/rt-mpi2sync/deriv.reference
@@ -0,0 +1,1141 @@
+#! FIELDS time parameter cexp cgaus
+ 0.000000 0  -1.0977  -0.7054
+ 0.000000 1  -0.2824  -0.0438
+ 0.000000 2   0.0752  -0.0282
+ 0.000000 3   0.6840   0.7185
+ 0.000000 4  -0.5934  -0.4636
+ 0.000000 5   0.1136  -0.1332
+ 0.000000 6   0.3101   0.2409
+ 0.000000 7  -0.1363  -0.1608
+ 0.000000 8   0.2909   0.0897
+ 0.000000 9  -1.0297  -0.2256
+ 0.000000 10  -0.1280  -0.0841
+ 0.000000 11   0.0601   0.1194
+ 0.000000 12  -0.6495  -0.3451
+ 0.000000 13  -0.2061  -0.1230
+ 0.000000 14  -0.0308  -0.0865
+ 0.000000 15   0.0380  -0.0014
+ 0.000000 16  -0.8860  -0.5686
+ 0.000000 17  -0.2267  -0.0699
+ 0.000000 18   0.3070  -0.0146
+ 0.000000 19  -0.0731  -0.0758
+ 0.000000 20  -0.1410  -0.0742
+ 0.000000 21  -1.0747  -0.4865
+ 0.000000 22  -0.2073  -0.0967
+ 0.000000 23  -0.1092  -0.0954
+ 0.000000 24  -0.7491  -0.5879
+ 0.000000 25  -0.3566   0.0377
+ 0.000000 26   0.0253  -0.0503
+ 0.000000 27   0.0127   0.1754
+ 0.000000 28  -0.8136  -0.3167
+ 0.000000 29   0.1078   0.1731
+ 0.000000 30  -0.0651   0.0000
+ 0.000000 31   0.2948   0.0000
+ 0.000000 32  -0.0443  -0.0000
+ 0.000000 33  -0.2944  -0.0894
+ 0.000000 34   0.9309   0.5351
+ 0.000000 35  -0.0980  -0.1758
+ 0.000000 36   0.2315   0.0739
+ 0.000000 37   0.8375   0.2379
+ 0.000000 38  -0.0971   0.0339
+ 0.000000 39   0.0618  -0.0000
+ 0.000000 40   0.2260   0.0000
+ 0.000000 41   0.0121  -0.0000
+ 0.000000 42  -0.0786  -0.0000
+ 0.000000 43   0.2729   0.0000
+ 0.000000 44   0.0254   0.0000
+ 0.000000 45  -0.2716  -0.0492
+ 0.000000 46   0.7259   0.2443
+ 0.000000 47  -0.0782  -0.0918
+ 0.000000 48   0.2540   0.1367
+ 0.000000 49   0.7601   0.3852
+ 0.000000 50   0.0533  -0.0471
+ 0.000000 51  -0.8718  -0.7649
+ 0.000000 52   0.3340   0.2155
+ 0.000000 53   0.1759   0.2944
+ 0.000000 54  -0.3789  -0.0001
+ 0.000000 55   0.0941   0.0000
+ 0.000000 56   0.0104  -0.0000
+ 0.000000 57  -0.1572  -0.0000
+ 0.000000 58  -0.0789   0.0000
+ 0.000000 59   0.0669   0.0000
+ 0.000000 60  -0.9160  -0.3638
+ 0.000000 61  -0.2738  -0.1589
+ 0.000000 62   0.0314  -0.0241
+ 0.000000 63   0.6121   0.3885
+ 0.000000 64   0.5548   0.4182
+ 0.000000 65  -0.0903  -0.0046
+ 0.000000 66  -0.0998  -0.0000
+ 0.000000 67  -0.1529  -0.0000
+ 0.000000 68   0.0136   0.0000
+ 0.000000 69  -0.0649  -0.0000
+ 0.000000 70  -0.1017  -0.0000
+ 0.000000 71   0.0254   0.0000
+ 0.000000 72  -0.1515  -0.0000
+ 0.000000 73  -0.1743  -0.0000
+ 0.000000 74   0.0132  -0.0000
+ 0.000000 75  -0.4421  -0.0874
+ 0.000000 76  -0.4605  -0.0911
+ 0.000000 77  -0.0625  -0.0043
+ 0.000000 78  -0.1093  -0.0000
+ 0.000000 79  -0.1330  -0.0000
+ 0.000000 80  -0.0579  -0.0000
+ 0.000000 81  -0.0526  -0.0000
+ 0.000000 82  -0.0583  -0.0000
+ 0.000000 83  -0.0116  -0.0000
+ 0.000000 84  -0.1163  -0.0000
+ 0.000000 85  -0.1200  -0.0000
+ 0.000000 86  -0.0574  -0.0000
+ 0.000000 87  -0.2353  -0.0000
+ 0.000000 88  -0.2803  -0.0000
+ 0.000000 89  -0.0356  -0.0000
+ 0.000000 90  -0.1647  -0.0000
+ 0.000000 91  -0.1300  -0.0000
+ 0.000000 92   0.0262   0.0000
+ 0.000000 93  -0.0231  -0.0000
+ 0.000000 94  -0.0644  -0.0000
+ 0.000000 95   0.0024   0.0000
+ 0.000000 96  -0.0975  -0.0000
+ 0.000000 97  -0.0009  -0.0000
+ 0.000000 98   0.0224   0.0000
+ 0.000000 99  -0.1493  -0.0000
+ 0.000000 100   0.1424   0.0000
+ 0.000000 101   0.0063   0.0000
+ 0.000000 102  -0.0365  -0.0000
+ 0.000000 103   0.1039   0.0000
+ 0.000000 104   0.0067   0.0000
+ 0.000000 105  -0.0957  -0.0000
+ 0.000000 106   0.1392   0.0000
+ 0.000000 107   0.0334   0.0000
+ 0.000000 108  -0.4930  -0.2818
+ 0.000000 109   0.5157   0.3093
+ 0.000000 110   0.0113   0.0118
+ 0.000000 111  -0.1492  -0.0000
+ 0.000000 112   0.1246   0.0000
+ 0.000000 113  -0.0300  -0.0000
+ 0.000000 114  -0.0220  -0.0000
+ 0.000000 115   0.0641   0.0000
+ 0.000000 116  -0.0141   0.0000
+ 0.000000 117  -0.2117  -0.0000
+ 0.000000 118   0.1637   0.0000
+ 0.000000 119  -0.0294  -0.0000
+ 0.000000 120  -0.4586  -0.1770
+ 0.000000 121   0.4473   0.1902
+ 0.000000 122  -0.0905  -0.0021
+ 0.000000 123  -0.1403  -0.0000
+ 0.000000 124   0.2080   0.0000
+ 0.000000 125  -0.0149  -0.0000
+ 0.000000 126  -0.0528  -0.0000
+ 0.000000 127   0.0540   0.0000
+ 0.000000 128   0.0130  -0.0000
+ 0.000000 129  -0.1666  -0.0000
+ 0.000000 130   0.1256   0.0000
+ 0.000000 131   0.0091  -0.0000
+ 0.000000 132  -0.4242  -0.0912
+ 0.000000 133   0.3932   0.0878
+ 0.000000 134   0.0241   0.0085
+ 0.000000 135   0.3415   0.0001
+ 0.000000 136   0.0598   0.0000
+ 0.000000 137   0.0175   0.0000
+ 0.000000 138   0.9032   0.5729
+ 0.000000 139   0.3194   0.0957
+ 0.000000 140   0.0087  -0.0371
+ 0.000000 141   0.7147   0.1712
+ 0.000000 142  -0.2856  -0.1158
+ 0.000000 143   0.1527   0.0525
+ 0.000000 144   0.3818   0.0000
+ 0.000000 145  -0.0933   0.0000
+ 0.000000 146   0.0210   0.0000
+ 0.000000 147   0.1934   0.0000
+ 0.000000 148   0.0627  -0.0000
+ 0.000000 149  -0.0140  -0.0000
+ 0.000000 150   0.8504   0.5189
+ 0.000000 151   0.2858   0.1916
+ 0.000000 152  -0.0922   0.1859
+ 0.000000 153   0.8571   0.1830
+ 0.000000 154  -0.2699  -0.0839
+ 0.000000 155  -0.0370   0.0268
+ 0.000000 156   0.1594   0.0000
+ 0.000000 157  -0.0877  -0.0000
+ 0.000000 158  -0.0360  -0.0000
+ 0.000000 159   0.2899   0.0001
+ 0.000000 160   0.0351  -0.0000
+ 0.000000 161  -0.0119  -0.0000
+ 0.000000 162   0.7163   0.3761
+ 0.000000 163   0.1261   0.0182
+ 0.000000 164   0.0712   0.0842
+ 0.000000 165   0.6206   0.3723
+ 0.000000 166  -0.3722  -0.3508
+ 0.000000 167  -0.1478  -0.1459
+ 0.000000 168   0.3266   0.0000
+ 0.000000 169  -0.1100  -0.0000
+ 0.000000 170   0.0297  -0.0000
+ 0.000000 171   0.0834   0.0000
+ 0.000000 172  -0.1280  -0.0000
+ 0.000000 173   0.0307   0.0000
+ 0.000000 174   0.4551   0.1114
+ 0.000000 175  -0.4582  -0.1049
+ 0.000000 176   0.0434  -0.0007
+ 0.000000 177   0.1191   0.0000
+ 0.000000 178  -0.0161  -0.0000
+ 0.000000 179   0.0321   0.0000
+ 0.000000 180   0.0223   0.0000
+ 0.000000 181  -0.0506  -0.0000
+ 0.000000 182   0.0138  -0.0000
+ 0.000000 183   0.1417   0.0000
+ 0.000000 184  -0.1581  -0.0000
+ 0.000000 185  -0.0071   0.0000
+ 0.000000 186   0.4073   0.1702
+ 0.000000 187  -0.4679  -0.1878
+ 0.000000 188  -0.0971  -0.0036
+ 0.000000 189   0.1486   0.0000
+ 0.000000 190  -0.2072  -0.0000
+ 0.000000 191  -0.0145  -0.0000
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+ 0.000000 199  -0.3188  -0.0000
+ 0.000000 200   0.0718   0.0000
+ 0.000000 201   0.1032   0.0000
+ 0.000000 202  -0.1908  -0.0000
+ 0.000000 203  -0.0142  -0.0000
+ 0.000000 204   0.0292   0.0000
+ 0.000000 205  -0.0736  -0.0000
+ 0.000000 206   0.0124   0.0000
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+ 0.000000 208   0.0641   0.0000
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+ 0.000000 210   0.1531   0.0000
+ 0.000000 211   0.1179   0.0000
+ 0.000000 212   0.0142   0.0000
+ 0.000000 213   0.4328   0.0612
+ 0.000000 214   0.3977   0.0596
+ 0.000000 215   0.0449  -0.0052
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+ 0.000000 219  27.2276   4.0959
+ 0.000000 220  -2.7210  -0.5727
+ 0.000000 221  -0.0063  -0.0506
+ 0.000000 222  -2.7210  -0.5727
+ 0.000000 223  21.2405   3.3478
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+ 0.000000 226  -0.2061  -0.1358
+ 0.000000 227  18.6484   3.2887
+ 0.050000 0  -1.0934  -0.8874
+ 0.050000 1  -0.2438  -0.0471
+ 0.050000 2   0.0868  -0.0453
+ 0.050000 3   0.7016   0.9150
+ 0.050000 4  -0.6333  -0.7489
+ 0.050000 5   0.0960  -0.3982
+ 0.050000 6   0.3195   0.1820
+ 0.050000 7  -0.1363  -0.1547
+ 0.050000 8   0.2525   0.0424
+ 0.050000 9  -1.0638  -0.1625
+ 0.050000 10  -0.1283  -0.1267
+ 0.050000 11   0.0548   0.1733
+ 0.050000 12  -0.6583  -0.4109
+ 0.050000 13  -0.2239  -0.1595
+ 0.050000 14  -0.0668  -0.2072
+ 0.050000 15  -0.0009   0.0245
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+ 0.050000 18   0.2980  -0.1280
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+ 0.050000 24  -0.7472  -0.8543
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+ 0.050000 63   0.6143   0.3588
+ 0.050000 64   0.5283   0.4933
+ 0.050000 65  -0.0909  -0.0008
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+ 0.050000 68   0.0137   0.0000
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+ 0.050000 71   0.0271   0.0000
+ 0.050000 72  -0.1530  -0.0000
+ 0.050000 73  -0.1788  -0.0000
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+ 0.050000 122  -0.1022  -0.0018
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+ 0.050000 125  -0.0143  -0.0000
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+ 0.050000 127   0.0597   0.0000
+ 0.050000 128   0.0144  -0.0000
+ 0.050000 129  -0.1610  -0.0000
+ 0.050000 130   0.1271   0.0000
+ 0.050000 131   0.0086  -0.0000
+ 0.050000 132  -0.4146  -0.0657
+ 0.050000 133   0.3777   0.0593
+ 0.050000 134   0.0621   0.0096
+ 0.050000 135   0.3595   0.0002
+ 0.050000 136   0.0693   0.0000
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+ 0.050000 141   0.6992   0.1312
+ 0.050000 142  -0.2781  -0.0920
+ 0.050000 143   0.1411   0.0383
+ 0.050000 144   0.4164   0.0001
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+ 0.050000 147   0.1711   0.0000
+ 0.050000 148   0.0526  -0.0000
+ 0.050000 149  -0.0145  -0.0000
+ 0.050000 150   0.8443   0.7206
+ 0.050000 151   0.3247   0.3538
+ 0.050000 152  -0.0580   0.3839
+ 0.050000 153   0.8250   0.1387
+ 0.050000 154  -0.2557  -0.0675
+ 0.050000 155  -0.0337   0.0247
+ 0.050000 156   0.1293   0.0000
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diff --git a/regtest/basic/rt-mpi2sync/ff.0.reference b/regtest/basic/rt-mpi2sync/ff.0.reference
new file mode 100644
index 000000000..0864420cc
--- /dev/null
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diff --git a/regtest/basic/rt-mpi2sync/ff.1.reference b/regtest/basic/rt-mpi2sync/ff.1.reference
new file mode 100644
index 000000000..0864420cc
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diff --git a/regtest/basic/rt-mpi2sync/ff.2.reference b/regtest/basic/rt-mpi2sync/ff.2.reference
new file mode 100644
index 000000000..0864420cc
--- /dev/null
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new file mode 100644
index 000000000..0864420cc
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+X -2.363353 3.285355 0.708730
+X -0.188745 0.361105 0.021767
+X -0.044052 0.054158 0.010648
+X -0.106322 0.117917 0.033040
+X -0.440855 0.637151 -0.289610
+X -0.092052 0.207086 0.056037
+X -0.015992 0.023149 -0.007910
+X -0.047791 -0.054302 0.001177
+X -0.103313 -0.113258 0.015295
+X -1.633860 -1.884166 0.163110
+X -0.175472 -0.187406 0.009672
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+X 0.000000 0.000000 0.000000
+X 0.000000 0.000000 0.000000
+X 0.000000 0.000000 0.000000
+X 0.000000 0.000000 0.000000
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+108
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+X -4.374373 3.555635 -0.740228
+X 11.612161 2.045110 -1.753010
+X 2.202177 -4.934160 -2.097111
+X 1.761079 7.905933 2.808125
+X 0.457661 2.121764 1.146272
+X 11.259100 2.658874 4.284217
+X 5.033976 3.009917 -1.566417
+X 0.333239 8.767308 1.271349
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+X 0.290738 -1.079120 -0.056535
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+X 7.272695 -3.912135 -2.683598
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+X 8.485091 2.675466 -0.537270
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+X 0.153088 -0.212698 -0.023767
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+X 0.125873 -0.291318 0.060793
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+X 0.353156 -0.368581 0.095786
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+X 0.022969 -0.044907 -0.006928
+X 0.042806 -0.117110 0.009027
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+X -8.437855 4.298462 -4.349255
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+X -0.787261 -0.216242 -0.004886
+X -7.977680 -5.328628 -2.040681
+X -9.538484 3.171606 -1.087533
+X -0.249389 0.124574 0.038876
+X -2.312430 0.347932 0.254758
+X -8.250867 -2.420001 1.238874
+X -4.326998 5.004356 3.606574
+X -0.394676 0.265612 0.021025
+X -0.234941 0.213075 -0.101123
+X -2.763036 3.490708 -0.001226
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+X -0.059496 0.098255 -0.005235
+X -0.377178 0.301686 -0.015675
+X -2.449465 3.263834 0.682265
+X -0.213404 0.408285 0.015863
+X -0.058073 0.069174 0.011508
+X -0.101602 0.117483 0.033066
+X -0.469063 0.638530 -0.320185
+X -0.091635 0.125511 0.057136
+X -0.019191 0.009451 -0.007404
+X -0.052213 -0.055449 0.002711
+X -0.107398 -0.119522 0.018637
+X -1.627870 -2.061912 0.127962
+X -0.176306 -0.203032 0.012045
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diff --git a/regtest/basic/rt-mpi2sync/plumed.dat b/regtest/basic/rt-mpi2sync/plumed.dat
new file mode 100644
index 000000000..0ad3b9fd4
--- /dev/null
+++ b/regtest/basic/rt-mpi2sync/plumed.dat
@@ -0,0 +1,29 @@
+g1: GROUP ATOMS=1-10
+g2: GROUP ATOMS=30-40,5
+c1: COM   ATOMS=g1
+c2: COM   ATOMS=g2 NOPBC
+
+c:    COORDINATION GROUPA=g1 GROUPB=g2,50-100 SWITCH={RATIONAL R_0=1.0}
+cexp: COORDINATION GROUPA=g1 GROUPB=g2,50-100 SWITCH={EXP R_0=0.7}
+#cexpn: COORDINATION GROUPA=g1 GROUPB=g2,50-100 SWITCH={EXP R_0=0.7} NUMERICAL_DERIVATIVES
+cgaus: COORDINATION GROUPA=g1 GROUPB=g2,50-100 SWITCH={GAUSSIAN R_0=0.2 D_0=0.6}
+#cgausn: COORDINATION GROUPA=g1 GROUPB=g2,50-100 SWITCH={GAUSSIAN R_0=0.2 D_0=0.6} NUMERICAL_DERIVATIVES
+
+dist: DISTANCE ATOMS=c1,c2
+dip:  DIPOLE   GROUP=1-10
+dip2:  DIPOLE   GROUP=1,108
+
+xxx: DISTANCE ATOMS=1,2
+
+DUMPDERIVATIVES ARG=cexp,cgaus FILE=deriv FMT=%8.4f
+
+RESTRAINT ARG=c AT=15 KAPPA=5.0
+
+PRINT ...
+  STRIDE=1
+  ARG=*
+  FILE=COLVAR FMT=%6.3f
+... PRINT
+
+ENDPLUMED
+
diff --git a/regtest/basic/rt-mpi2sync/test.pdb b/regtest/basic/rt-mpi2sync/test.pdb
new file mode 100644
index 000000000..32c805761
--- /dev/null
+++ b/regtest/basic/rt-mpi2sync/test.pdb
@@ -0,0 +1,108 @@
+ATOM      1  Ar                  0.000   0.000   0.000  1.00  1.00
+ATOM      2  Ar                  0.000   0.000   0.000  2.00  0.00
+ATOM      3  Ar                  0.000   0.000   0.000  3.00  1.00
+ATOM      4  Ar                  0.000   0.000   0.000  2.00  0.00
+ATOM      5  Ar                  0.000   0.000   0.000  1.00  1.00
+ATOM      6  Ar                  0.000   0.000   0.000  2.00  0.00
+ATOM      7  Ar                  0.000   0.000   0.000  3.00  1.00
+ATOM      8  Ar                  0.000   0.000   0.000  2.00  0.00
+ATOM      9  Ar                  0.000   0.000   0.000  1.00 10.00
+ATOM     10  Ar                  0.000   0.000   0.000  2.00  0.00
+ATOM     11  Ar                  0.000   0.000   0.000  3.00 20.00
+ATOM     12  Ar                  0.000   0.000   0.000  1.00  1.00
+ATOM     13  Ar                  0.000   0.000   0.000  1.00  1.00
+ATOM     14  Ar                  0.000   0.000   0.000  1.00  1.00
+ATOM     15  Ar                  0.000   0.000   0.000  1.00  1.00
+ATOM     16  Ar                  0.000   0.000   0.000  1.00  1.00
+ATOM     17  Ar                  0.000   0.000   0.000  1.00  1.00
+ATOM     18  Ar                  0.000   0.000   0.000  1.00  1.00
+ATOM     19  Ar                  0.000   0.000   0.000  1.00  1.00
+ATOM     20  Ar                  0.000   0.000   0.000  1.00  1.00
+ATOM     21  Ar                  0.000   0.000   0.000  1.00  1.00
+ATOM     22  Ar                  0.000   0.000   0.000  1.00  1.00
+ATOM     23  Ar                  0.000   0.000   0.000  1.00  1.00
+ATOM     24  Ar                  0.000   0.000   0.000  1.00  1.00
+ATOM     25  Ar                  0.000   0.000   0.000  1.00  1.00
+ATOM     26  Ar                  0.000   0.000   0.000  1.00  1.00
+ATOM     27  Ar                  0.000   0.000   0.000  1.00  1.00
+ATOM     28  Ar                  0.000   0.000   0.000  1.00  1.00
+ATOM     29  Ar                  0.000   0.000   0.000  1.00  1.00
+ATOM     30  Ar                  0.000   0.000   0.000  1.00  1.00
+ATOM     31  Ar                  0.000   0.000   0.000  1.00  1.00
+ATOM     32  Ar                  0.000   0.000   0.000  1.00  1.00
+ATOM     33  Ar                  0.000   0.000   0.000  1.00  1.00
+ATOM     34  Ar                  0.000   0.000   0.000  1.00  1.00
+ATOM     35  Ar                  0.000   0.000   0.000  1.00  1.00
+ATOM     36  Ar                  0.000   0.000   0.000  1.00  1.00
+ATOM     37  Ar                  0.000   0.000   0.000  1.00  1.00
+ATOM     38  Ar                  0.000   0.000   0.000  1.00  1.00
+ATOM     39  Ar                  0.000   0.000   0.000  1.00  1.00
+ATOM     40  Ar                  0.000   0.000   0.000  1.00  1.00
+ATOM     41  Ar                  0.000   0.000   0.000  1.00  1.00
+ATOM     42  Ar                  0.000   0.000   0.000  1.00  1.00
+ATOM     43  Ar                  0.000   0.000   0.000  1.00  1.00
+ATOM     44  Ar                  0.000   0.000   0.000  1.00  1.00
+ATOM     45  Ar                  0.000   0.000   0.000  1.00  1.00
+ATOM     46  Ar                  0.000   0.000   0.000  1.00  1.00
+ATOM     47  Ar                  0.000   0.000   0.000  1.00  1.00
+ATOM     48  Ar                  0.000   0.000   0.000  1.00  1.00
+ATOM     49  Ar                  0.000   0.000   0.000  1.00  1.00
+ATOM     50  Ar                  0.000   0.000   0.000  1.00  1.00
+ATOM     51  Ar                  0.000   0.000   0.000  1.00  1.00
+ATOM     52  Ar                  0.000   0.000   0.000  1.00  1.00
+ATOM     53  Ar                  0.000   0.000   0.000  1.00  1.00
+ATOM     54  Ar                  0.000   0.000   0.000  1.00  1.00
+ATOM     55  Ar                  0.000   0.000   0.000  1.00  1.00
+ATOM     56  Ar                  0.000   0.000   0.000  1.00  1.00
+ATOM     57  Ar                  0.000   0.000   0.000  1.00  1.00
+ATOM     58  Ar                  0.000   0.000   0.000  1.00  1.00
+ATOM     59  Ar                  0.000   0.000   0.000  1.00  1.00
+ATOM     60  Ar                  0.000   0.000   0.000  1.00  1.00
+ATOM     61  Ar                  0.000   0.000   0.000  1.00  1.00
+ATOM     62  Ar                  0.000   0.000   0.000  1.00  1.00
+ATOM     63  Ar                  0.000   0.000   0.000  1.00  1.00
+ATOM     64  Ar                  0.000   0.000   0.000  1.00  1.00
+ATOM     65  Ar                  0.000   0.000   0.000  1.00  1.00
+ATOM     66  Ar                  0.000   0.000   0.000  1.00  1.00
+ATOM     67  Ar                  0.000   0.000   0.000  1.00  1.00
+ATOM     68  Ar                  0.000   0.000   0.000  1.00  1.00
+ATOM     69  Ar                  0.000   0.000   0.000  1.00  1.00
+ATOM     70  Ar                  0.000   0.000   0.000  1.00  1.00
+ATOM     71  Ar                  0.000   0.000   0.000  1.00  1.00
+ATOM     72  Ar                  0.000   0.000   0.000  1.00  1.00
+ATOM     73  Ar                  0.000   0.000   0.000  1.00  1.00
+ATOM     74  Ar                  0.000   0.000   0.000  1.00  1.00
+ATOM     75  Ar                  0.000   0.000   0.000  1.00  1.00
+ATOM     76  Ar                  0.000   0.000   0.000  1.00  1.00
+ATOM     77  Ar                  0.000   0.000   0.000  1.00  1.00
+ATOM     78  Ar                  0.000   0.000   0.000  1.00  1.00
+ATOM     79  Ar                  0.000   0.000   0.000  1.00  1.00
+ATOM     80  Ar                  0.000   0.000   0.000  1.00  1.00
+ATOM     81  Ar                  0.000   0.000   0.000  1.00  1.00
+ATOM     82  Ar                  0.000   0.000   0.000  1.00  1.00
+ATOM     83  Ar                  0.000   0.000   0.000  1.00  1.00
+ATOM     84  Ar                  0.000   0.000   0.000  1.00  1.00
+ATOM     85  Ar                  0.000   0.000   0.000  1.00  1.00
+ATOM     86  Ar                  0.000   0.000   0.000  1.00  1.00
+ATOM     87  Ar                  0.000   0.000   0.000  1.00  1.00
+ATOM     88  Ar                  0.000   0.000   0.000  1.00  1.00
+ATOM     89  Ar                  0.000   0.000   0.000  1.00  1.00
+ATOM     90  Ar                  0.000   0.000   0.000  1.00  1.00
+ATOM     91  Ar                  0.000   0.000   0.000  1.00  1.00
+ATOM     92  Ar                  0.000   0.000   0.000  1.00  1.00
+ATOM     93  Ar                  0.000   0.000   0.000  1.00  1.00
+ATOM     94  Ar                  0.000   0.000   0.000  1.00  1.00
+ATOM     95  Ar                  0.000   0.000   0.000  1.00  1.00
+ATOM     96  Ar                  0.000   0.000   0.000  1.00  1.00
+ATOM     97  Ar                  0.000   0.000   0.000  1.00  1.00
+ATOM     98  Ar                  0.000   0.000   0.000  1.00  1.00
+ATOM     99  Ar                  0.000   0.000   0.000  1.00  1.00
+ATOM    100  Ar                  0.000   0.000   0.000  1.00  1.00
+ATOM    101  Ar                  0.000   0.000   0.000  1.00  1.00
+ATOM    102  Ar                  0.000   0.000   0.000  1.00  1.00
+ATOM    103  Ar                  0.000   0.000   0.000  1.00  1.00
+ATOM    104  Ar                  0.000   0.000   0.000  1.00  1.00
+ATOM    105  Ar                  0.000   0.000   0.000  1.00  1.00
+ATOM    106  Ar                  0.000   0.000   0.000  1.00  1.00
+ATOM    107  Ar                  0.000   0.000   0.000  1.00  1.00
+ATOM    108  Ar                  0.000   0.000   0.000  1.00 10.00
-- 
GitLab