diff --git a/CHANGES/v2.2.txt b/CHANGES/v2.2.txt index cd4f45c0fa20aea161608ea74e2795b90108a6af..c5a7061e98c3cab96c820c2d2d3670db0195a8e1 100644 --- a/CHANGES/v2.2.txt +++ b/CHANGES/v2.2.txt @@ -189,6 +189,7 @@ See branch \branch{v2.2} on git repository. For users: - Fixed a problem with large step numbers in driver (see \issue{209}). - Fixed a problem leading to crashes when using switching functions without cutoff with some compiler (see \issue{210}). +- Fixed a bug when using \ref FIT_TO_TEMPLATE and domain decomposition (see \issue{214}). - Root dir is logged to allow easier debugging of problems. */ diff --git a/regtest/basic/rt63-mpi/Makefile b/regtest/basic/rt63-mpi/Makefile new file mode 100644 index 0000000000000000000000000000000000000000..3703b27cea227aa053fb6d1d73f861e4384dbcee --- /dev/null +++ b/regtest/basic/rt63-mpi/Makefile @@ -0,0 +1 @@ +include ../../scripts/test.make diff --git a/regtest/basic/rt63-mpi/align.pdb b/regtest/basic/rt63-mpi/align.pdb new file mode 100644 index 0000000000000000000000000000000000000000..14546f959e94d116d7e67fe31143856fcc2e043f --- /dev/null +++ b/regtest/basic/rt63-mpi/align.pdb @@ -0,0 +1,3 @@ +ATOM 1 HH31 ACE 1 -0.000 -0.000 00.000 1.00 0.00 +ATOM 2 HH31 ACE 1 -0.000 -0.000 00.000 0.50 0.00 +END diff --git a/regtest/basic/rt63-mpi/config b/regtest/basic/rt63-mpi/config new file mode 100644 index 0000000000000000000000000000000000000000..0dfe7a16268757e4f2e743f78cb51acddbe35317 --- /dev/null +++ b/regtest/basic/rt63-mpi/config @@ -0,0 +1,3 @@ +type=driver +mpiprocs=2 +arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --igro helix.input.gro --dump-forces ff --dump-full-virial --debug-dd" diff --git a/regtest/basic/rt63-mpi/ff.0.reference b/regtest/basic/rt63-mpi/ff.0.reference new file mode 100644 index 0000000000000000000000000000000000000000..d2a5a87ceca309e932a8c95d1b873e7c7a87f5a2 --- /dev/null +++ b/regtest/basic/rt63-mpi/ff.0.reference @@ -0,0 +1,1608 @@ +132 +-0.045000 0.000000 0.000000 -0.078333 0.000000 0.000000 0.125000 0.000000 0.000000 +X 0.673333 0.013333 0.020000 +X 0.336667 0.006667 0.010000 +X -1.010000 -0.020000 -0.030000 +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 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0.0000 0.0000 0.0000 + 9ALA HB3 84 -1.369 -1.265 1.604 0.0000 0.0000 0.0000 + 9ALA C 85 -1.362 -1.042 1.738 0.0000 0.0000 0.0000 + 9ALA O 86 -1.331 -0.924 1.749 0.0000 0.0000 0.0000 + 10ALA N 87 -1.300 -1.134 1.812 0.0000 0.0000 0.0000 + 10ALA H 88 -1.321 -1.232 1.801 0.0000 0.0000 0.0000 + 10ALA CA 89 -1.224 -1.112 1.933 0.0000 0.0000 0.0000 + 10ALA HA 90 -1.294 -1.080 2.011 0.0000 0.0000 0.0000 + 10ALA CB 91 -1.161 -1.244 1.978 0.0000 0.0000 0.0000 + 10ALA HB1 92 -1.095 -1.282 1.901 0.0000 0.0000 0.0000 + 10ALA HB2 93 -1.238 -1.317 2.004 0.0000 0.0000 0.0000 + 10ALA HB3 94 -1.102 -1.228 2.068 0.0000 0.0000 0.0000 + 10ALA C 95 -1.110 -1.013 1.918 0.0000 0.0000 0.0000 + 10ALA O 96 -1.106 -0.915 1.992 0.0000 0.0000 0.0000 + 11ALA N 97 -1.012 -1.036 1.830 0.0000 0.0000 0.0000 + 11ALA H 98 -1.020 -1.126 1.786 0.0000 0.0000 0.0000 + 11ALA CA 99 -0.893 -0.955 1.821 0.0000 0.0000 0.0000 + 11ALA HA 100 -0.924 -0.851 1.829 0.0000 0.0000 0.0000 + 11ALA CB 101 -0.796 -0.988 1.933 0.0000 0.0000 0.0000 + 11ALA HB1 102 -0.840 -0.953 2.026 0.0000 0.0000 0.0000 + 11ALA HB2 103 -0.699 -0.938 1.931 0.0000 0.0000 0.0000 + 11ALA HB3 104 -0.788 -1.097 1.934 0.0000 0.0000 0.0000 + 11ALA C 105 -0.826 -0.977 1.686 0.0000 0.0000 0.0000 + 11ALA O 106 -0.857 -1.075 1.619 0.0000 0.0000 0.0000 + 12ALA N 107 -0.737 -0.882 1.654 0.0000 0.0000 0.0000 + 12ALA H 108 -0.731 -0.797 1.708 0.0000 0.0000 0.0000 + 12ALA CA 109 -0.668 -0.882 1.526 0.0000 0.0000 0.0000 + 12ALA HA 110 -0.688 -0.975 1.472 0.0000 0.0000 0.0000 + 12ALA CB 111 -0.714 -0.770 1.434 0.0000 0.0000 0.0000 + 12ALA HB1 112 -0.820 -0.778 1.408 0.0000 0.0000 0.0000 + 12ALA HB2 113 -0.661 -0.775 1.339 0.0000 0.0000 0.0000 + 12ALA HB3 114 -0.704 -0.680 1.495 0.0000 0.0000 0.0000 + 12ALA C 115 -0.518 -0.881 1.550 0.0000 0.0000 0.0000 + 12ALA O 116 -0.467 -0.820 1.644 0.0000 0.0000 0.0000 + 13ALA N 117 -0.438 -0.946 1.465 0.0000 0.0000 0.0000 + 13ALA H 118 -0.481 -0.984 1.382 0.0000 0.0000 0.0000 + 13ALA CA 119 -0.293 -0.945 1.465 0.0000 0.0000 0.0000 + 13ALA HA 120 -0.266 -0.984 1.563 0.0000 0.0000 0.0000 + 13ALA CB 121 -0.244 -1.047 1.362 0.0000 0.0000 0.0000 + 13ALA HB1 122 -0.294 -1.019 1.270 0.0000 0.0000 0.0000 + 13ALA HB2 123 -0.270 -1.149 1.389 0.0000 0.0000 0.0000 + 13ALA HB3 124 -0.135 -1.043 1.354 0.0000 0.0000 0.0000 + 13ALA C 125 -0.235 -0.809 1.430 0.0000 0.0000 0.0000 + 13ALA O 126 -0.277 -0.744 1.335 0.0000 0.0000 0.0000 + 14NME N 127 -0.141 -0.764 1.514 0.0000 0.0000 0.0000 + 14NME H 128 -0.103 -0.828 1.583 0.0000 0.0000 0.0000 + 14NME CH3 129 -0.078 -0.635 1.493 0.0000 0.0000 0.0000 + 14NME HH31 130 0.019 -0.629 1.542 0.0000 0.0000 0.0000 + 14NME HH32 131 -0.149 -0.567 1.540 0.0000 0.0000 0.0000 + 14NME HH33 132 -0.074 -0.617 1.386 0.0000 0.0000 0.0000 + 100.0000000 100.0000000 100.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 diff --git a/regtest/basic/rt63-mpi/helix.pdb b/regtest/basic/rt63-mpi/helix.pdb new file mode 100644 index 0000000000000000000000000000000000000000..179f70a008a07477ef32f240be113712e470e668 --- /dev/null +++ b/regtest/basic/rt63-mpi/helix.pdb @@ -0,0 +1,133 @@ +ATOM 1 HH31 ACE 1 -9.105 -2.402 21.804 0.00 0.00 +ATOM 2 CH3 ACE 1 -8.930 -3.352 22.308 0.00 0.00 +ATOM 3 HH32 ACE 1 -9.504 -3.501 23.223 0.00 0.00 +ATOM 4 HH33 ACE 1 -9.067 -4.173 21.604 0.00 0.00 +ATOM 5 C ACE 1 -7.450 -3.303 22.659 0.00 0.00 +ATOM 6 O ACE 1 -6.909 -2.213 22.834 0.00 0.00 +ATOM 7 N ALA 2 -6.812 -4.475 22.683 0.00 0.00 +ATOM 8 H ALA 2 -7.324 -5.304 22.418 0.00 0.00 +ATOM 9 CA ALA 2 -5.397 -4.597 22.969 1.00 1.00 +ATOM 10 HA ALA 2 -4.882 -3.860 22.353 0.00 0.00 +ATOM 11 CB ALA 2 -5.075 -4.366 24.443 0.00 0.00 +ATOM 12 HB1 ALA 2 -4.010 -4.351 24.674 0.00 0.00 +ATOM 13 HB2 ALA 2 -5.438 -5.144 25.114 0.00 0.00 +ATOM 14 HB3 ALA 2 -5.561 -3.425 24.701 0.00 0.00 +ATOM 15 C ALA 2 -4.909 -5.948 22.466 0.00 0.00 +ATOM 16 O ALA 2 -4.728 -6.129 21.264 0.00 0.00 +ATOM 17 N ALA 3 -4.848 -6.965 23.328 0.00 0.00 +ATOM 18 H ALA 3 -5.121 -6.790 24.285 0.00 0.00 +ATOM 19 CA ALA 3 -4.722 -8.399 23.159 1.00 1.00 +ATOM 20 HA ALA 3 -3.768 -8.522 22.645 0.00 0.00 +ATOM 21 CB ALA 3 -4.609 -9.090 24.515 0.00 0.00 +ATOM 22 HB1 ALA 3 -3.760 -8.709 25.082 0.00 0.00 +ATOM 23 HB2 ALA 3 -4.510 -10.142 24.246 0.00 0.00 +ATOM 24 HB3 ALA 3 -5.489 -9.125 25.158 0.00 0.00 +ATOM 25 C ALA 3 -5.753 -9.060 22.256 0.00 0.00 +ATOM 26 O ALA 3 -5.359 -9.754 21.321 0.00 0.00 +ATOM 27 N ALA 4 -7.036 -8.865 22.568 0.00 0.00 +ATOM 28 H ALA 4 -7.040 -8.063 23.182 0.00 0.00 +ATOM 29 CA ALA 4 -8.201 -9.234 21.789 1.00 1.00 +ATOM 30 HA ALA 4 -7.869 -9.845 20.949 0.00 0.00 +ATOM 31 CB ALA 4 -9.165 -9.957 22.726 0.00 0.00 +ATOM 32 HB1 ALA 4 -8.633 -10.787 23.190 0.00 0.00 +ATOM 33 HB2 ALA 4 -10.099 -10.329 22.305 0.00 0.00 +ATOM 34 HB3 ALA 4 -9.400 -9.257 23.527 0.00 0.00 +ATOM 35 C ALA 4 -8.724 -7.907 21.258 0.00 0.00 +ATOM 36 O ALA 4 -8.269 -6.846 21.676 0.00 0.00 +ATOM 37 N ALA 5 -9.566 -7.899 20.221 0.00 0.00 +ATOM 38 H ALA 5 -9.630 -8.819 19.810 0.00 0.00 +ATOM 39 CA ALA 5 -9.923 -6.793 19.356 1.00 1.00 +ATOM 40 HA ALA 5 -10.138 -5.948 20.009 0.00 0.00 +ATOM 41 CB ALA 5 -8.791 -6.404 18.409 0.00 0.00 +ATOM 42 HB1 ALA 5 -8.531 -7.143 17.651 0.00 0.00 +ATOM 43 HB2 ALA 5 -7.859 -6.290 18.963 0.00 0.00 +ATOM 44 HB3 ALA 5 -8.983 -5.483 17.859 0.00 0.00 +ATOM 45 C ALA 5 -11.178 -7.047 18.532 0.00 0.00 +ATOM 46 O ALA 5 -11.516 -8.217 18.366 0.00 0.00 +ATOM 47 N ALA 6 -11.927 -6.054 18.049 0.00 0.00 +ATOM 48 H ALA 6 -11.603 -5.097 18.052 0.00 0.00 +ATOM 49 CA ALA 6 -13.240 -6.259 17.469 1.00 1.00 +ATOM 50 HA ALA 6 -13.121 -7.160 16.866 0.00 0.00 +ATOM 51 CB ALA 6 -14.367 -6.396 18.489 0.00 0.00 +ATOM 52 HB1 ALA 6 -15.329 -6.504 17.990 0.00 0.00 +ATOM 53 HB2 ALA 6 -14.356 -5.552 19.178 0.00 0.00 +ATOM 54 HB3 ALA 6 -14.135 -7.227 19.155 0.00 0.00 +ATOM 55 C ALA 6 -13.632 -5.087 16.582 0.00 0.00 +ATOM 56 O ALA 6 -13.364 -3.936 16.918 0.00 0.00 +ATOM 57 N ALA 7 -14.207 -5.433 15.428 0.00 0.00 +ATOM 58 H ALA 7 -14.289 -6.440 15.399 0.00 0.00 +ATOM 59 CA ALA 7 -14.898 -4.580 14.482 1.00 1.00 +ATOM 60 HA ALA 7 -15.364 -3.792 15.074 0.00 0.00 +ATOM 61 CB ALA 7 -13.891 -3.800 13.642 0.00 0.00 +ATOM 62 HB1 ALA 7 -14.478 -3.098 13.049 0.00 0.00 +ATOM 63 HB2 ALA 7 -13.232 -4.434 13.048 0.00 0.00 +ATOM 64 HB3 ALA 7 -13.289 -3.155 14.282 0.00 0.00 +ATOM 65 C ALA 7 -15.946 -5.170 13.549 0.00 0.00 +ATOM 66 O ALA 7 -17.154 -5.054 13.744 0.00 0.00 +ATOM 67 N ALA 8 -15.477 -6.023 12.635 0.00 0.00 +ATOM 68 H ALA 8 -14.472 -6.108 12.571 0.00 0.00 +ATOM 69 CA ALA 8 -16.137 -7.083 11.902 1.00 1.00 +ATOM 70 HA ALA 8 -17.209 -7.030 12.095 0.00 0.00 +ATOM 71 CB ALA 8 -15.913 -6.901 10.403 0.00 0.00 +ATOM 72 HB1 ALA 8 -16.476 -6.072 9.975 0.00 0.00 +ATOM 73 HB2 ALA 8 -16.105 -7.811 9.835 0.00 0.00 +ATOM 74 HB3 ALA 8 -14.837 -6.728 10.420 0.00 0.00 +ATOM 75 C ALA 8 -15.549 -8.405 12.374 0.00 0.00 +ATOM 76 O ALA 8 -14.368 -8.711 12.226 0.00 0.00 +ATOM 77 N ALA 9 -16.457 -9.114 13.049 0.00 0.00 +ATOM 78 H ALA 9 -17.362 -8.674 13.143 0.00 0.00 +ATOM 79 CA ALA 9 -16.134 -10.157 14.001 1.00 1.00 +ATOM 80 HA ALA 9 -17.002 -10.541 14.537 0.00 0.00 +ATOM 81 CB ALA 9 -15.583 -11.305 13.160 0.00 0.00 +ATOM 82 HB1 ALA 9 -14.572 -10.975 12.918 0.00 0.00 +ATOM 83 HB2 ALA 9 -16.217 -11.496 12.294 0.00 0.00 +ATOM 84 HB3 ALA 9 -15.599 -12.271 13.664 0.00 0.00 +ATOM 85 C ALA 9 -15.269 -9.591 15.119 0.00 0.00 +ATOM 86 O ALA 9 -15.214 -8.375 15.293 0.00 0.00 +ATOM 87 N ALA 10 -14.681 -10.478 15.924 0.00 0.00 +ATOM 88 H ALA 10 -14.907 -11.462 15.897 0.00 0.00 +ATOM 89 CA ALA 10 -13.672 -10.148 16.910 1.00 1.00 +ATOM 90 HA ALA 10 -13.288 -9.136 16.780 0.00 0.00 +ATOM 91 CB ALA 10 -14.348 -10.169 18.278 0.00 0.00 +ATOM 92 HB1 ALA 10 -14.897 -9.229 18.335 0.00 0.00 +ATOM 93 HB2 ALA 10 -13.581 -10.251 19.048 0.00 0.00 +ATOM 94 HB3 ALA 10 -14.889 -11.094 18.478 0.00 0.00 +ATOM 95 C ALA 10 -12.514 -11.131 16.810 0.00 0.00 +ATOM 96 O ALA 10 -12.670 -12.212 16.247 0.00 0.00 +ATOM 97 N ALA 11 -11.304 -10.734 17.209 0.00 0.00 +ATOM 98 H ALA 11 -11.300 -9.774 17.523 0.00 0.00 +ATOM 99 CA ALA 11 -10.028 -11.384 16.987 1.00 1.00 +ATOM 100 HA ALA 11 -10.121 -12.468 16.930 0.00 0.00 +ATOM 101 CB ALA 11 -9.496 -11.025 15.603 0.00 0.00 +ATOM 102 HB1 ALA 11 -8.583 -11.593 15.421 0.00 0.00 +ATOM 103 HB2 ALA 11 -9.380 -9.942 15.574 0.00 0.00 +ATOM 104 HB3 ALA 11 -10.131 -11.309 14.763 0.00 0.00 +ATOM 105 C ALA 11 -9.012 -11.121 18.089 0.00 0.00 +ATOM 106 O ALA 11 -9.298 -10.314 18.971 0.00 0.00 +ATOM 107 N ALA 12 -7.836 -11.750 18.022 0.00 0.00 +ATOM 108 H ALA 12 -7.676 -12.430 17.292 0.00 0.00 +ATOM 109 CA ALA 12 -6.626 -11.294 18.676 1.00 1.00 +ATOM 110 HA ALA 12 -6.953 -10.965 19.663 0.00 0.00 +ATOM 111 CB ALA 12 -5.678 -12.473 18.875 0.00 0.00 +ATOM 112 HB1 ALA 12 -5.215 -12.710 17.917 0.00 0.00 +ATOM 113 HB2 ALA 12 -6.285 -13.303 19.237 0.00 0.00 +ATOM 114 HB3 ALA 12 -4.881 -12.167 19.553 0.00 0.00 +ATOM 115 C ALA 12 -6.012 -10.138 17.899 0.00 0.00 +ATOM 116 O ALA 12 -6.378 -9.893 16.752 0.00 0.00 +ATOM 117 N ALA 13 -5.091 -9.417 18.543 0.00 0.00 +ATOM 118 H ALA 13 -5.077 -9.637 19.529 0.00 0.00 +ATOM 119 CA ALA 13 -4.233 -8.407 17.956 1.00 1.00 +ATOM 120 HA ALA 13 -3.980 -8.732 16.947 0.00 0.00 +ATOM 121 CB ALA 13 -4.967 -7.073 17.857 0.00 0.00 +ATOM 122 HB1 ALA 13 -4.295 -6.295 17.497 0.00 0.00 +ATOM 123 HB2 ALA 13 -5.447 -6.756 18.783 0.00 0.00 +ATOM 124 HB3 ALA 13 -5.784 -7.235 17.154 0.00 0.00 +ATOM 125 C ALA 13 -2.955 -8.248 18.767 0.00 0.00 +ATOM 126 O ALA 13 -1.984 -8.964 18.535 0.00 0.00 +ATOM 127 N NME 14 -2.923 -7.389 19.788 0.00 0.00 +ATOM 128 H NME 14 -3.729 -6.821 20.007 0.00 0.00 +ATOM 129 CH3 NME 14 -1.690 -7.089 20.487 0.00 0.00 +ATOM 130 HH31 NME 14 -1.873 -6.629 21.459 0.00 0.00 +ATOM 131 HH32 NME 14 -1.152 -6.284 19.986 0.00 0.00 +ATOM 132 HH33 NME 14 -1.135 -8.020 20.602 0.00 0.00 +END diff --git a/regtest/basic/rt63-mpi/plumed.dat b/regtest/basic/rt63-mpi/plumed.dat new file mode 100644 index 0000000000000000000000000000000000000000..5e62e70a273b4bbd70d227e278e3cd0b74f03e93 --- /dev/null +++ b/regtest/basic/rt63-mpi/plumed.dat @@ -0,0 +1,20 @@ +MOLINFO STRUCTURE=helix.pdb + +# two alternative ways to get the same result: +# old way (using a center of mass) +# c: CENTER ATOMS=1,2 WEIGHTS=1,0.5 +# p: DISTANCE ATOMS=c,3 COMPONENTS +# ps: DISTANCE ATOMS=c,3 SCALED_COMPONENTS +# new way (resetting reference frame) +FIT_TO_TEMPLATE REFERENCE=align.pdb TYPE=SIMPLE +s: CENTER ATOMS=3 +p: POSITION ATOM=s +ps: POSITION SCALED_COMPONENTS ATOM=3 +# using one or the other should give the same result and same forces + + +RESTRAINT ARG=p.x AT=0 SLOPE=1 +RESTRAINT ARG=ps.a AT=0 SLOPE=1 +RESTRAINT ARG=ps.b AT=0 SLOPE=2 +RESTRAINT ARG=ps.c AT=0 SLOPE=3 + diff --git a/src/core/ActionAtomistic.h b/src/core/ActionAtomistic.h index 3272a8e15c7c76d6c1e03bc9d0708a5b6f47fc66..cf337b86bc5f768a0bca6ad735e27fa4881cd81f 100644 --- a/src/core/ActionAtomistic.h +++ b/src/core/ActionAtomistic.h @@ -81,7 +81,12 @@ public: /// Can be used to make a loop on modifyPosition or getPosition(AtomNumber) unsigned getTotAtoms()const; /// Get modifiable force of i-th atom (access by absolute AtomNumber). -/// Should be used by action that need to modify the stored atomic forces +/// \warning Should be used by action that need to modify the stored atomic forces. +/// This should be used with great care since the plumed core does +/// not usually keep all these forces up to date. In particular, +/// if an action require this, one should during constructor +/// call allowToAccessGlobalForces(). +/// Notice that for efficiency reason plumed does not check if this is done! Vector & modifyGlobalForce(AtomNumber); /// Get modifiable virial /// Should be used by action that need to modify the stored virial @@ -139,6 +144,8 @@ public: void doNotForce(){donotforce=true;} /// Make atoms whole, assuming they are in the proper order void makeWhole(); +/// Allow calls to modifyGlobalForce() + void allowToAccessGlobalForces(){atoms.zeroallforces=true;} public: // virtual functions: diff --git a/src/core/Atoms.cpp b/src/core/Atoms.cpp index 4aaa46cafb3bf52500b05ac3367b0ee6917afefa..70f39aaa76f5fb7d1efb23c3bc46a5979ba31385 100644 --- a/src/core/Atoms.cpp +++ b/src/core/Atoms.cpp @@ -58,6 +58,7 @@ Atoms::Atoms(PlumedMain&plumed): naturalUnits(false), timestep(0.0), forceOnEnergy(0.0), + zeroallforces(false), kbT(0.0), asyncSent(false), atomsNeeded(false), @@ -165,7 +166,7 @@ void Atoms::shareAll(){ void Atoms::share(const std::set<AtomNumber>& unique){ plumed_assert( positionsHaveBeenSet==3 && massesHaveBeenSet ); virial.zero(); - if(int(gatindex.size())==natoms){ + if(zeroallforces || int(gatindex.size())==natoms){ for(int i=0;i<natoms;i++) forces[i].zero(); } else { for(unsigned i=0;i<gatindex.size();i++) forces[gatindex[i]].zero(); diff --git a/src/core/Atoms.h b/src/core/Atoms.h index 5456d5ac742c8f9251b8ba4cdfb251f45ea72c90..bf6085248fc981ee87cb2160690b6c45ab4e193b 100644 --- a/src/core/Atoms.h +++ b/src/core/Atoms.h @@ -91,6 +91,11 @@ class Atoms double timestep; double forceOnEnergy; +/// if set to true, all the forces in the global array are zeroes +/// at every step. It should not be necessary in general, but it is +/// for actions accessing to modifyGlobalForce() (e.g. FIT_TO_TEMPLATE). + bool zeroallforces; + double kbT; std::vector<const ActionAtomistic*> actions; diff --git a/src/generic/FitToTemplate.cpp b/src/generic/FitToTemplate.cpp index 20215af00019d4574ce16a0e0e901e4cac991e60..3605681115e443b103c5e3b80f410b536bc44190 100644 --- a/src/generic/FitToTemplate.cpp +++ b/src/generic/FitToTemplate.cpp @@ -184,6 +184,10 @@ rmsd(NULL) addValue(); setNotPeriodic(); doNotRetrieve(); + + // this is required so as to allow modifyGlobalForce() to return correct + // also for forces that are not owned (and thus not zeored) by all processors. + allowToAccessGlobalForces(); }