From 9d46b004748d6ce6eaae75d1a6aff477087b9e62 Mon Sep 17 00:00:00 2001 From: Carlo Camilloni <carlo.camilloni@gmail.com> Date: Fri, 9 Jan 2015 18:46:20 +0100 Subject: [PATCH] rt64-mpi: removed numerical derivatives --- regtest/basic/rt64-mpi/deriva.0.reference | 397 ---------------------- regtest/basic/rt64-mpi/deriva.1.reference | 397 ---------------------- regtest/basic/rt64-mpi/derivb.0.reference | 397 ---------------------- regtest/basic/rt64-mpi/derivb.1.reference | 397 ---------------------- regtest/basic/rt64-mpi/plumed.dat | 27 -- 5 files changed, 1615 deletions(-) delete mode 100644 regtest/basic/rt64-mpi/deriva.0.reference delete mode 100644 regtest/basic/rt64-mpi/deriva.1.reference delete mode 100644 regtest/basic/rt64-mpi/derivb.0.reference delete mode 100644 regtest/basic/rt64-mpi/derivb.1.reference diff --git a/regtest/basic/rt64-mpi/deriva.0.reference b/regtest/basic/rt64-mpi/deriva.0.reference deleted file mode 100644 index 88a675a4b..000000000 --- a/regtest/basic/rt64-mpi/deriva.0.reference +++ /dev/null @@ -1,397 +0,0 @@ -#! FIELDS time parameter rdca rdcan - 0.000000 0 0.045 -1.128 - 0.000000 1 0.085 0.594 - 0.000000 2 -1.782 -0.303 - 0.000000 3 -0.045 1.128 - 0.000000 4 -0.085 -0.594 - 0.000000 5 1.782 0.303 - 0.000000 6 -3.846 1.968 - 0.000000 7 0.585 -4.048 - 0.000000 8 3.509 1.941 - 0.000000 9 3.846 -1.969 - 0.000000 10 -0.585 4.048 - 0.000000 11 -3.509 -1.941 - 0.000000 12 0.893 1.811 - 0.000000 13 0.670 -1.249 - 0.000000 14 1.096 -0.440 - 0.000000 15 -0.893 -1.811 - 0.000000 16 -0.670 1.249 - 0.000000 17 -1.096 0.440 - 0.000000 18 -2.013 -3.232 - 0.000000 19 -3.087 -2.864 - 0.000000 20 1.564 -1.403 - 0.000000 21 2.013 3.232 - 0.000000 22 3.087 2.864 - 0.000000 23 -1.564 1.402 - 0.000000 24 0.263 0.275 - 0.000000 25 -0.362 -0.147 - 0.000000 26 -0.313 0.078 - 0.000000 27 -0.362 -0.147 - 0.000000 28 -0.380 -0.674 - 0.000000 29 0.412 0.259 - 0.000000 30 -0.286 0.495 - 0.000000 31 -0.303 -1.062 - 0.000000 32 0.552 0.429 - 0.050000 0 -1.033 -1.002 - 0.050000 1 0.027 0.087 - 0.050000 2 1.074 -0.172 - 0.050000 3 1.033 1.002 - 0.050000 4 -0.027 -0.087 - 0.050000 5 -1.074 0.172 - 0.050000 6 1.225 -7.626 - 0.050000 7 -2.456 -1.111 - 0.050000 8 11.055 19.129 - 0.050000 9 -1.225 7.626 - 0.050000 10 2.456 1.111 - 0.050000 11 -11.055 -19.129 - 0.050000 12 2.302 3.526 - 0.050000 13 1.962 2.880 - 0.050000 14 -1.159 0.343 - 0.050000 15 -2.302 -3.526 - 0.050000 16 -1.962 -2.880 - 0.050000 17 1.159 -0.343 - 0.050000 18 0.567 -1.401 - 0.050000 19 0.046 -2.971 - 0.050000 20 3.166 4.695 - 0.050000 21 -0.567 1.401 - 0.050000 22 -0.046 2.972 - 0.050000 23 -3.166 -4.695 - 0.050000 24 -0.258 0.620 - 0.050000 25 0.018 -0.458 - 0.050000 26 0.162 -0.818 - 0.050000 27 0.018 -0.458 - 0.050000 28 -0.356 -0.728 - 0.050000 29 1.242 1.634 - 0.050000 30 0.310 -0.095 - 0.050000 31 0.097 -0.149 - 0.050000 32 0.932 1.616 - 0.100000 0 0.214 0.079 - 0.100000 1 -0.237 -0.233 - 0.100000 2 -0.154 -0.012 - 0.100000 3 -0.214 -0.079 - 0.100000 4 0.237 0.233 - 0.100000 5 0.154 0.012 - 0.100000 6 4.187 5.476 - 0.100000 7 11.516 8.928 - 0.100000 8 4.697 16.342 - 0.100000 9 -4.187 -5.477 - 0.100000 10 -11.516 -8.929 - 0.100000 11 -4.697 -16.340 - 0.100000 12 -0.282 3.417 - 0.100000 13 0.225 3.378 - 0.100000 14 -3.134 -4.995 - 0.100000 15 0.282 -3.416 - 0.100000 16 -0.225 -3.378 - 0.100000 17 3.134 4.995 - 0.100000 18 0.581 1.269 - 0.100000 19 0.549 0.606 - 0.100000 20 -4.094 -0.254 - 0.100000 21 -0.581 -1.269 - 0.100000 22 -0.549 -0.605 - 0.100000 23 4.094 0.255 - 0.100000 24 0.275 0.075 - 0.100000 25 0.575 0.525 - 0.100000 26 0.086 0.238 - 0.100000 27 0.575 0.525 - 0.100000 28 1.499 1.068 - 0.100000 29 -0.144 1.209 - 0.100000 30 0.077 0.678 - 0.100000 31 0.097 0.338 - 0.100000 32 0.542 1.370 - 0.150000 0 0.544 0.002 - 0.150000 1 -0.376 0.223 - 0.150000 2 0.189 0.578 - 0.150000 3 -0.544 -0.001 - 0.150000 4 0.376 -0.223 - 0.150000 5 -0.189 -0.578 - 0.150000 6 -2.361 2.751 - 0.150000 7 9.279 23.340 - 0.150000 8 11.870 17.606 - 0.150000 9 2.361 -2.752 - 0.150000 10 -9.279 -23.341 - 0.150000 11 -11.870 -17.606 - 0.150000 12 0.476 -0.136 - 0.150000 13 3.351 3.840 - 0.150000 14 6.169 -0.636 - 0.150000 15 -0.476 0.136 - 0.150000 16 -3.351 -3.840 - 0.150000 17 -6.169 0.636 - 0.150000 18 1.909 2.265 - 0.150000 19 2.119 2.455 - 0.150000 20 -3.616 -6.117 - 0.150000 21 -1.909 -2.265 - 0.150000 22 -2.119 -2.455 - 0.150000 23 3.616 6.117 - 0.150000 24 0.056 0.426 - 0.150000 25 -0.337 0.252 - 0.150000 26 -0.096 0.588 - 0.150000 27 -0.337 0.252 - 0.150000 28 1.562 3.432 - 0.150000 29 2.498 2.375 - 0.150000 30 0.341 0.357 - 0.150000 31 0.815 1.075 - 0.150000 32 0.165 0.928 - 0.200000 0 -0.088 0.022 - 0.200000 1 0.095 0.019 - 0.200000 2 -0.013 0.026 - 0.200000 3 0.088 -0.022 - 0.200000 4 -0.095 -0.019 - 0.200000 5 0.013 -0.026 - 0.200000 6 5.701 3.508 - 0.200000 7 6.277 14.895 - 0.200000 8 -11.223 -0.199 - 0.200000 9 -5.701 -3.508 - 0.200000 10 -6.277 -14.894 - 0.200000 11 11.223 0.199 - 0.200000 12 3.382 3.932 - 0.200000 13 8.165 12.036 - 0.200000 14 0.191 7.315 - 0.200000 15 -3.382 -3.932 - 0.200000 16 -8.165 -12.035 - 0.200000 17 -0.191 -7.316 - 0.200000 18 -1.312 0.675 - 0.200000 19 0.368 2.573 - 0.200000 20 1.733 -2.029 - 0.200000 21 1.312 -0.675 - 0.200000 22 -0.368 -2.573 - 0.200000 23 -1.733 2.029 - 0.200000 24 0.918 0.931 - 0.200000 25 0.947 0.663 - 0.200000 26 -1.248 -1.305 - 0.200000 27 0.947 0.663 - 0.200000 28 1.771 3.305 - 0.200000 29 -0.954 1.590 - 0.200000 30 -0.271 0.028 - 0.200000 31 -0.227 0.649 - 0.200000 32 0.523 0.656 - 0.250000 0 -0.227 0.718 - 0.250000 1 -0.196 -1.219 - 0.250000 2 -0.848 -0.713 - 0.250000 3 0.227 -0.718 - 0.250000 4 0.196 1.219 - 0.250000 5 0.848 0.712 - 0.250000 6 -13.318 -7.308 - 0.250000 7 1.550 8.169 - 0.250000 8 7.812 -4.021 - 0.250000 9 13.318 7.308 - 0.250000 10 -1.550 -8.169 - 0.250000 11 -7.812 4.022 - 0.250000 12 -0.761 1.285 - 0.250000 13 6.963 11.902 - 0.250000 14 -0.606 -0.490 - 0.250000 15 0.761 -1.285 - 0.250000 16 -6.963 -11.902 - 0.250000 17 0.606 0.490 - 0.250000 18 -0.101 -2.153 - 0.250000 19 0.065 0.640 - 0.250000 20 -3.329 -0.617 - 0.250000 21 0.101 2.153 - 0.250000 22 -0.065 -0.640 - 0.250000 23 3.329 0.618 - 0.250000 24 1.747 2.663 - 0.250000 25 -0.098 0.738 - 0.250000 26 -1.375 -2.857 - 0.250000 27 -0.098 0.738 - 0.250000 28 -0.604 0.665 - 0.250000 29 0.565 -0.399 - 0.250000 30 -0.373 -0.844 - 0.250000 31 0.885 0.812 - 0.250000 32 0.441 1.017 - 0.300000 0 0.509 0.416 - 0.300000 1 -0.373 -0.454 - 0.300000 2 -0.618 -0.967 - 0.300000 3 -0.509 -0.416 - 0.300000 4 0.373 0.454 - 0.300000 5 0.618 0.967 - 0.300000 6 8.059 -5.639 - 0.300000 7 8.112 9.706 - 0.300000 8 10.580 18.614 - 0.300000 9 -8.059 5.638 - 0.300000 10 -8.112 -9.707 - 0.300000 11 -10.580 -18.615 - 0.300000 12 -1.785 -1.998 - 0.300000 13 0.432 2.386 - 0.300000 14 0.138 -0.032 - 0.300000 15 1.785 1.998 - 0.300000 16 -0.432 -2.386 - 0.300000 17 -0.138 0.032 - 0.300000 18 1.839 1.751 - 0.300000 19 0.519 0.576 - 0.300000 20 2.809 -0.118 - 0.300000 21 -1.839 -1.751 - 0.300000 22 -0.519 -0.576 - 0.300000 23 -2.809 0.118 - 0.300000 24 0.278 2.064 - 0.300000 25 0.729 0.559 - 0.300000 26 0.615 -0.793 - 0.300000 27 0.729 0.559 - 0.300000 28 0.701 0.549 - 0.300000 29 0.834 1.272 - 0.300000 30 0.320 -0.006 - 0.300000 31 0.301 0.574 - 0.300000 32 0.541 0.973 - 0.350000 0 0.145 0.707 - 0.350000 1 0.106 -0.307 - 0.350000 2 0.386 -0.296 - 0.350000 3 -0.145 -0.707 - 0.350000 4 -0.106 0.307 - 0.350000 5 -0.386 0.296 - 0.350000 6 5.448 8.531 - 0.350000 7 -6.043 -2.940 - 0.350000 8 -0.568 3.479 - 0.350000 9 -5.448 -8.531 - 0.350000 10 6.043 2.940 - 0.350000 11 0.568 -3.479 - 0.350000 12 2.219 -4.476 - 0.350000 13 4.778 6.399 - 0.350000 14 -1.790 -1.273 - 0.350000 15 -2.219 4.475 - 0.350000 16 -4.778 -6.400 - 0.350000 17 1.790 1.273 - 0.350000 18 -1.397 0.570 - 0.350000 19 0.668 1.223 - 0.350000 20 -3.827 -0.824 - 0.350000 21 1.397 -0.570 - 0.350000 22 -0.668 -1.223 - 0.350000 23 3.827 0.824 - 0.350000 24 0.065 -0.607 - 0.350000 25 0.555 0.938 - 0.350000 26 0.526 0.556 - 0.350000 27 0.555 0.938 - 0.350000 28 0.346 0.556 - 0.350000 29 -0.508 -0.294 - 0.350000 30 0.632 0.247 - 0.350000 31 -0.750 -0.473 - 0.350000 32 0.229 0.616 - 0.400000 0 -0.647 -0.114 - 0.400000 1 0.608 0.996 - 0.400000 2 -1.441 -0.021 - 0.400000 3 0.647 0.114 - 0.400000 4 -0.608 -0.996 - 0.400000 5 1.441 0.021 - 0.400000 6 0.325 3.289 - 0.400000 7 0.153 -3.135 - 0.400000 8 3.032 2.723 - 0.400000 9 -0.325 -3.290 - 0.400000 10 -0.153 3.135 - 0.400000 11 -3.032 -2.723 - 0.400000 12 4.875 7.481 - 0.400000 13 2.991 8.603 - 0.400000 14 3.711 1.608 - 0.400000 15 -4.875 -7.481 - 0.400000 16 -2.991 -8.603 - 0.400000 17 -3.711 -1.608 - 0.400000 18 -0.344 -1.777 - 0.400000 19 1.353 2.039 - 0.400000 20 -3.367 -7.294 - 0.400000 21 0.344 1.777 - 0.400000 22 -1.353 -2.039 - 0.400000 23 3.367 7.294 - 0.400000 24 -0.596 -0.311 - 0.400000 25 -0.194 0.299 - 0.400000 26 -0.968 -0.320 - 0.400000 27 -0.194 0.299 - 0.400000 28 -0.448 0.210 - 0.400000 29 0.265 -0.174 - 0.400000 30 0.606 0.996 - 0.400000 31 0.118 -0.339 - 0.400000 32 1.028 1.360 - 0.450000 0 -0.945 -1.615 - 0.450000 1 0.014 0.643 - 0.450000 2 1.387 -0.106 - 0.450000 3 0.945 1.615 - 0.450000 4 -0.014 -0.643 - 0.450000 5 -1.387 0.106 - 0.450000 6 1.956 2.185 - 0.450000 7 -2.625 -2.517 - 0.450000 8 0.808 2.942 - 0.450000 9 -1.956 -2.185 - 0.450000 10 2.625 2.517 - 0.450000 11 -0.808 -2.942 - 0.450000 12 2.184 6.548 - 0.450000 13 -0.896 1.781 - 0.450000 14 -4.870 -1.548 - 0.450000 15 -2.184 -6.548 - 0.450000 16 0.896 -1.781 - 0.450000 17 4.870 1.548 - 0.450000 18 1.512 1.291 - 0.450000 19 -3.933 -3.065 - 0.450000 20 1.338 -0.820 - 0.450000 21 -1.512 -1.291 - 0.450000 22 3.933 3.066 - 0.450000 23 -1.338 0.820 - 0.450000 24 0.314 -0.220 - 0.450000 25 0.128 -0.046 - 0.450000 26 -0.966 -1.761 - 0.450000 27 0.128 -0.046 - 0.450000 28 -0.451 -0.809 - 0.450000 29 0.434 0.594 - 0.450000 30 -0.597 -0.057 - 0.450000 31 0.901 1.029 - 0.450000 32 0.047 0.870 - 0.500000 0 1.033 -0.145 - 0.500000 1 0.085 0.102 - 0.500000 2 -1.857 -0.127 - 0.500000 3 -1.033 0.145 - 0.500000 4 -0.085 -0.102 - 0.500000 5 1.857 0.127 - 0.500000 6 -0.326 -1.296 - 0.500000 7 1.001 2.302 - 0.500000 8 0.650 0.249 - 0.500000 9 0.326 1.296 - 0.500000 10 -1.001 -2.303 - 0.500000 11 -0.650 -0.249 - 0.500000 12 -0.351 2.537 - 0.500000 13 2.037 0.852 - 0.500000 14 -6.770 -13.212 - 0.500000 15 0.351 -2.537 - 0.500000 16 -2.037 -0.852 - 0.500000 17 6.770 13.213 - 0.500000 18 0.101 1.736 - 0.500000 19 -0.004 -4.257 - 0.500000 20 2.999 4.446 - 0.500000 21 -0.101 -1.736 - 0.500000 22 0.004 4.257 - 0.500000 23 -2.999 -4.446 - 0.500000 24 0.178 0.753 - 0.500000 25 -0.065 -0.142 - 0.500000 26 -0.627 -1.811 - 0.500000 27 -0.065 -0.142 - 0.500000 28 0.380 0.154 - 0.500000 29 -0.890 -0.433 - 0.500000 30 -0.003 -0.345 - 0.500000 31 -0.211 0.319 - 0.500000 32 0.674 0.938 - 0.550000 0 -1.305 -0.253 - 0.550000 1 0.567 0.653 - 0.550000 2 1.646 -0.245 - 0.550000 3 1.305 0.253 - 0.550000 4 -0.567 -0.653 - 0.550000 5 -1.646 0.245 - 0.550000 6 -1.042 -1.312 - 0.550000 7 0.830 1.658 - 0.550000 8 0.281 0.819 - 0.550000 9 1.042 1.312 - 0.550000 10 -0.830 -1.658 - 0.550000 11 -0.281 -0.819 - 0.550000 12 1.814 1.672 - 0.550000 13 -3.793 -2.969 - 0.550000 14 -3.035 -5.771 - 0.550000 15 -1.814 -1.672 - 0.550000 16 3.793 2.969 - 0.550000 17 3.035 5.772 - 0.550000 18 -1.443 -1.292 - 0.550000 19 0.263 0.258 - 0.550000 20 -3.511 0.989 - 0.550000 21 1.443 1.292 - 0.550000 22 -0.263 -0.258 - 0.550000 23 3.511 -0.989 - 0.550000 24 0.456 0.622 - 0.550000 25 -0.075 -0.105 - 0.550000 26 0.385 -0.569 - 0.550000 27 -0.075 -0.105 - 0.550000 28 -0.139 0.055 - 0.550000 29 -0.159 -0.491 - 0.550000 30 0.163 0.146 - 0.550000 31 -0.420 -0.546 - 0.550000 32 -0.085 0.485 diff --git a/regtest/basic/rt64-mpi/deriva.1.reference b/regtest/basic/rt64-mpi/deriva.1.reference deleted file mode 100644 index e3c9a0f1a..000000000 --- a/regtest/basic/rt64-mpi/deriva.1.reference +++ /dev/null @@ -1,397 +0,0 @@ -#! FIELDS time parameter rdca rdcan - 0.000000 0 -1.172 -1.128 - 0.000000 1 0.509 0.594 - 0.000000 2 1.479 -0.303 - 0.000000 3 1.172 1.128 - 0.000000 4 -0.509 -0.594 - 0.000000 5 -1.479 0.303 - 0.000000 6 5.815 1.968 - 0.000000 7 -4.632 -4.048 - 0.000000 8 -1.568 1.941 - 0.000000 9 -5.815 -1.969 - 0.000000 10 4.632 4.048 - 0.000000 11 1.568 -1.941 - 0.000000 12 0.918 1.811 - 0.000000 13 -1.919 -1.249 - 0.000000 14 -1.536 -0.440 - 0.000000 15 -0.918 -1.811 - 0.000000 16 1.919 1.249 - 0.000000 17 1.536 0.440 - 0.000000 18 -1.219 -3.232 - 0.000000 19 0.222 -2.864 - 0.000000 20 -2.966 -1.403 - 0.000000 21 1.219 3.232 - 0.000000 22 -0.222 2.864 - 0.000000 23 2.966 1.402 - 0.000000 24 0.012 0.275 - 0.000000 25 0.215 -0.147 - 0.000000 26 0.391 0.078 - 0.000000 27 0.215 -0.147 - 0.000000 28 -0.294 -0.674 - 0.000000 29 -0.153 0.259 - 0.000000 30 0.781 0.495 - 0.000000 31 -0.759 -1.062 - 0.000000 32 -0.123 0.429 - 0.050000 0 0.031 -1.002 - 0.050000 1 0.059 0.087 - 0.050000 2 -1.246 -0.172 - 0.050000 3 -0.031 1.002 - 0.050000 4 -0.059 -0.087 - 0.050000 5 1.246 0.172 - 0.050000 6 -8.850 -7.626 - 0.050000 7 1.345 -1.111 - 0.050000 8 8.075 19.129 - 0.050000 9 8.850 7.626 - 0.050000 10 -1.345 1.111 - 0.050000 11 -8.075 -19.129 - 0.050000 12 1.224 3.526 - 0.050000 13 0.918 2.880 - 0.050000 14 1.502 0.343 - 0.050000 15 -1.224 -3.526 - 0.050000 16 -0.918 -2.880 - 0.050000 17 -1.502 -0.343 - 0.050000 18 -1.968 -1.401 - 0.050000 19 -3.018 -2.971 - 0.050000 20 1.529 4.695 - 0.050000 21 1.968 1.401 - 0.050000 22 3.018 2.972 - 0.050000 23 -1.529 -4.695 - 0.050000 24 0.878 0.620 - 0.050000 25 -0.476 -0.458 - 0.050000 26 -0.980 -0.818 - 0.050000 27 -0.476 -0.458 - 0.050000 28 -0.372 -0.728 - 0.050000 29 0.391 1.634 - 0.050000 30 -0.405 -0.095 - 0.050000 31 -0.246 -0.149 - 0.050000 32 0.684 1.616 - 0.100000 0 -0.136 0.079 - 0.100000 1 0.004 -0.233 - 0.100000 2 0.141 -0.012 - 0.100000 3 0.136 -0.079 - 0.100000 4 -0.004 0.233 - 0.100000 5 -0.141 0.012 - 0.100000 6 1.290 5.476 - 0.100000 7 -2.587 8.928 - 0.100000 8 11.644 16.342 - 0.100000 9 -1.290 -5.477 - 0.100000 10 2.587 -8.929 - 0.100000 11 -11.644 -16.340 - 0.100000 12 3.699 3.417 - 0.100000 13 3.153 3.378 - 0.100000 14 -1.862 -4.995 - 0.100000 15 -3.699 -3.416 - 0.100000 16 -3.153 -3.378 - 0.100000 17 1.862 4.995 - 0.100000 18 0.688 1.269 - 0.100000 19 0.056 0.606 - 0.100000 20 3.840 -0.254 - 0.100000 21 -0.688 -1.269 - 0.100000 22 -0.056 -0.605 - 0.100000 23 -3.840 0.255 - 0.100000 24 -0.200 0.075 - 0.100000 25 -0.049 0.525 - 0.100000 26 0.152 0.238 - 0.100000 27 -0.049 0.525 - 0.100000 28 -0.431 1.068 - 0.100000 29 1.352 1.209 - 0.100000 30 0.601 0.678 - 0.100000 31 0.241 0.338 - 0.100000 32 0.828 1.370 - 0.150000 0 -0.543 0.002 - 0.150000 1 0.600 0.223 - 0.150000 2 0.389 0.578 - 0.150000 3 0.543 -0.001 - 0.150000 4 -0.600 -0.223 - 0.150000 5 -0.389 -0.578 - 0.150000 6 5.112 2.751 - 0.150000 7 14.062 23.340 - 0.150000 8 5.736 17.606 - 0.150000 9 -5.112 -2.752 - 0.150000 10 -14.062 -23.341 - 0.150000 11 -5.736 -17.606 - 0.150000 12 -0.612 -0.136 - 0.150000 13 0.489 3.840 - 0.150000 14 -6.804 -0.636 - 0.150000 15 0.612 0.136 - 0.150000 16 -0.489 -3.840 - 0.150000 17 6.804 0.636 - 0.150000 18 0.355 2.265 - 0.150000 19 0.336 2.455 - 0.150000 20 -2.502 -6.117 - 0.150000 21 -0.355 -2.265 - 0.150000 22 -0.336 -2.455 - 0.150000 23 2.502 6.117 - 0.150000 24 0.370 0.426 - 0.150000 25 0.589 0.252 - 0.150000 26 0.684 0.588 - 0.150000 27 0.589 0.252 - 0.150000 28 1.869 3.432 - 0.150000 29 -0.123 2.375 - 0.150000 30 0.016 0.357 - 0.150000 31 0.261 1.075 - 0.150000 32 0.763 0.928 - 0.200000 0 0.110 0.022 - 0.200000 1 -0.076 0.019 - 0.200000 2 0.038 0.026 - 0.200000 3 -0.110 -0.022 - 0.200000 4 0.076 -0.019 - 0.200000 5 -0.038 -0.026 - 0.200000 6 -2.192 3.508 - 0.200000 7 8.617 14.895 - 0.200000 8 11.023 -0.199 - 0.200000 9 2.192 -3.508 - 0.200000 10 -8.617 -14.894 - 0.200000 11 -11.023 0.199 - 0.200000 12 0.550 3.932 - 0.200000 13 3.870 12.036 - 0.200000 14 7.125 7.315 - 0.200000 15 -0.550 -3.932 - 0.200000 16 -3.870 -12.035 - 0.200000 17 -7.125 -7.316 - 0.200000 18 1.987 0.675 - 0.200000 19 2.205 2.573 - 0.200000 20 -3.762 -2.029 - 0.200000 21 -1.987 -0.675 - 0.200000 22 -2.205 -2.573 - 0.200000 23 3.762 2.029 - 0.200000 24 0.014 0.931 - 0.200000 25 -0.284 0.663 - 0.200000 26 -0.057 -1.305 - 0.200000 27 -0.284 0.663 - 0.200000 28 1.534 3.305 - 0.200000 29 2.544 1.590 - 0.200000 30 0.299 0.028 - 0.200000 31 0.875 0.649 - 0.200000 32 0.133 0.656 - 0.250000 0 0.945 0.718 - 0.250000 1 -1.023 -1.219 - 0.250000 2 0.135 -0.713 - 0.250000 3 -0.945 -0.718 - 0.250000 4 1.023 1.219 - 0.250000 5 -0.135 0.712 - 0.250000 6 6.011 -7.308 - 0.250000 7 6.619 8.169 - 0.250000 8 -11.833 -4.021 - 0.250000 9 -6.011 7.308 - 0.250000 10 -6.619 -8.169 - 0.250000 11 11.833 4.022 - 0.250000 12 2.046 1.285 - 0.250000 13 4.939 11.902 - 0.250000 14 0.116 -0.490 - 0.250000 15 -2.046 -1.285 - 0.250000 16 -4.939 -11.902 - 0.250000 17 -0.116 0.490 - 0.250000 18 -2.053 -2.153 - 0.250000 19 0.575 0.640 - 0.250000 20 2.711 -0.617 - 0.250000 21 2.053 2.153 - 0.250000 22 -0.575 -0.640 - 0.250000 23 -2.711 0.618 - 0.250000 24 0.916 2.663 - 0.250000 25 0.835 0.738 - 0.250000 26 -1.482 -2.857 - 0.250000 27 0.835 0.738 - 0.250000 28 1.269 0.665 - 0.250000 29 -0.964 -0.399 - 0.250000 30 -0.470 -0.844 - 0.250000 31 -0.073 0.812 - 0.250000 32 0.576 1.017 - 0.300000 0 -0.093 0.416 - 0.300000 1 -0.081 -0.454 - 0.300000 2 -0.349 -0.967 - 0.300000 3 0.093 -0.416 - 0.300000 4 0.081 0.454 - 0.300000 5 0.349 0.967 - 0.300000 6 -13.697 -5.639 - 0.300000 7 1.594 9.706 - 0.300000 8 8.034 18.614 - 0.300000 9 13.697 5.638 - 0.300000 10 -1.594 -9.707 - 0.300000 11 -8.034 -18.615 - 0.300000 12 -0.213 -1.998 - 0.300000 13 1.953 2.386 - 0.300000 14 -0.170 -0.032 - 0.300000 15 0.213 1.998 - 0.300000 16 -1.953 -2.386 - 0.300000 17 0.170 0.032 - 0.300000 18 -0.089 1.751 - 0.300000 19 0.057 0.576 - 0.300000 20 -2.927 -0.118 - 0.300000 21 0.089 -1.751 - 0.300000 22 -0.057 -0.576 - 0.300000 23 2.927 0.118 - 0.300000 24 1.787 2.064 - 0.300000 25 -0.170 0.559 - 0.300000 26 -1.408 -0.793 - 0.300000 27 -0.170 0.559 - 0.300000 28 -0.152 0.549 - 0.300000 29 0.437 1.272 - 0.300000 30 -0.326 -0.006 - 0.300000 31 0.273 0.574 - 0.300000 32 0.432 0.973 - 0.350000 0 0.562 0.707 - 0.350000 1 -0.412 -0.307 - 0.350000 2 -0.682 -0.296 - 0.350000 3 -0.562 -0.707 - 0.350000 4 0.412 0.307 - 0.350000 5 0.682 0.296 - 0.350000 6 3.083 8.531 - 0.350000 7 3.104 -2.940 - 0.350000 8 4.048 3.479 - 0.350000 9 -3.083 -8.531 - 0.350000 10 -3.104 2.940 - 0.350000 11 -4.048 -3.479 - 0.350000 12 -6.694 -4.476 - 0.350000 13 1.622 6.399 - 0.350000 14 0.517 -1.273 - 0.350000 15 6.694 4.475 - 0.350000 16 -1.622 -6.400 - 0.350000 17 -0.517 1.273 - 0.350000 18 1.966 0.570 - 0.350000 19 0.555 1.223 - 0.350000 20 3.003 -0.824 - 0.350000 21 -1.966 -0.570 - 0.350000 22 -0.555 -1.223 - 0.350000 23 -3.003 0.824 - 0.350000 24 -0.672 -0.607 - 0.350000 25 0.383 0.938 - 0.350000 26 0.031 0.556 - 0.350000 27 0.383 0.938 - 0.350000 28 0.210 0.556 - 0.350000 29 0.214 -0.294 - 0.350000 30 -0.385 0.247 - 0.350000 31 0.277 -0.473 - 0.350000 32 0.388 0.616 - 0.400000 0 0.533 -0.114 - 0.400000 1 0.389 0.996 - 0.400000 2 1.420 -0.021 - 0.400000 3 -0.533 0.114 - 0.400000 4 -0.389 -0.996 - 0.400000 5 -1.420 0.021 - 0.400000 6 2.964 3.289 - 0.400000 7 -3.288 -3.135 - 0.400000 8 -0.309 2.723 - 0.400000 9 -2.964 -3.290 - 0.400000 10 3.288 3.135 - 0.400000 11 0.309 -2.723 - 0.400000 12 2.606 7.481 - 0.400000 13 5.613 8.603 - 0.400000 14 -2.103 1.608 - 0.400000 15 -2.606 -7.481 - 0.400000 16 -5.613 -8.603 - 0.400000 17 2.103 -1.608 - 0.400000 18 -1.433 -1.777 - 0.400000 19 0.686 2.039 - 0.400000 20 -3.927 -7.294 - 0.400000 21 1.433 1.777 - 0.400000 22 -0.686 -2.039 - 0.400000 23 3.927 7.294 - 0.400000 24 0.285 -0.311 - 0.400000 25 0.493 0.299 - 0.400000 26 0.648 -0.320 - 0.400000 27 0.493 0.299 - 0.400000 28 0.659 0.210 - 0.400000 29 -0.439 -0.174 - 0.400000 30 0.391 0.996 - 0.400000 31 -0.457 -0.339 - 0.400000 32 0.332 1.360 - 0.450000 0 -0.671 -1.615 - 0.450000 1 0.629 0.643 - 0.450000 2 -1.493 -0.106 - 0.450000 3 0.671 1.615 - 0.450000 4 -0.629 -0.643 - 0.450000 5 1.493 0.106 - 0.450000 6 0.229 2.185 - 0.450000 7 0.108 -2.517 - 0.450000 8 2.135 2.942 - 0.450000 9 -0.229 -2.185 - 0.450000 10 -0.108 2.517 - 0.450000 11 -2.135 -2.942 - 0.450000 12 4.365 6.548 - 0.450000 13 2.677 1.781 - 0.450000 14 3.322 -1.548 - 0.450000 15 -4.365 -6.548 - 0.450000 16 -2.677 -1.781 - 0.450000 17 -3.322 1.548 - 0.450000 18 -0.221 1.291 - 0.450000 19 0.867 -3.065 - 0.450000 20 -2.158 -0.820 - 0.450000 21 0.221 -1.291 - 0.450000 22 -0.867 3.066 - 0.450000 23 2.158 0.820 - 0.450000 24 -0.534 -0.220 - 0.450000 25 -0.175 -0.046 - 0.450000 26 -0.795 -1.761 - 0.450000 27 -0.175 -0.046 - 0.450000 28 -0.358 -0.809 - 0.450000 29 0.161 0.594 - 0.450000 30 0.539 -0.057 - 0.450000 31 0.128 1.029 - 0.450000 32 0.823 0.870 - 0.500000 0 -1.179 -0.145 - 0.500000 1 0.017 0.102 - 0.500000 2 1.731 -0.127 - 0.500000 3 1.179 0.145 - 0.500000 4 -0.017 -0.102 - 0.500000 5 -1.731 0.127 - 0.500000 6 -0.970 -1.296 - 0.500000 7 1.302 2.302 - 0.500000 8 -0.400 0.249 - 0.500000 9 0.970 1.296 - 0.500000 10 -1.302 -2.303 - 0.500000 11 0.400 -0.249 - 0.500000 12 2.889 2.537 - 0.500000 13 -1.185 0.852 - 0.500000 14 -6.442 -13.212 - 0.500000 15 -2.889 -2.537 - 0.500000 16 1.185 -0.852 - 0.500000 17 6.442 13.213 - 0.500000 18 1.635 1.736 - 0.500000 19 -4.253 -4.257 - 0.500000 20 1.447 4.446 - 0.500000 21 -1.635 -1.736 - 0.500000 22 4.253 4.257 - 0.500000 23 -1.447 -4.446 - 0.500000 24 0.575 0.753 - 0.500000 25 -0.077 -0.142 - 0.500000 26 -1.184 -1.811 - 0.500000 27 -0.077 -0.142 - 0.500000 28 -0.226 0.154 - 0.500000 29 0.457 -0.433 - 0.500000 30 -0.341 -0.345 - 0.500000 31 0.529 0.319 - 0.500000 32 0.264 0.938 - 0.550000 0 1.052 -0.253 - 0.550000 1 0.086 0.653 - 0.550000 2 -1.891 -0.245 - 0.550000 3 -1.052 0.253 - 0.550000 4 -0.086 -0.653 - 0.550000 5 1.891 0.245 - 0.550000 6 -0.270 -1.312 - 0.550000 7 0.828 1.658 - 0.550000 8 0.538 0.819 - 0.550000 9 0.270 1.312 - 0.550000 10 -0.828 -1.658 - 0.550000 11 -0.538 -0.819 - 0.550000 12 -0.142 1.672 - 0.550000 13 0.823 -2.969 - 0.550000 14 -2.737 -5.771 - 0.550000 15 0.142 -1.672 - 0.550000 16 -0.823 2.969 - 0.550000 17 2.737 5.772 - 0.550000 18 0.151 -1.292 - 0.550000 19 -0.005 0.258 - 0.550000 20 4.500 0.989 - 0.550000 21 -0.151 1.292 - 0.550000 22 0.005 -0.258 - 0.550000 23 -4.500 -0.989 - 0.550000 24 0.167 0.622 - 0.550000 25 -0.030 -0.105 - 0.550000 26 -0.954 -0.569 - 0.550000 27 -0.030 -0.105 - 0.550000 28 0.195 0.055 - 0.550000 29 -0.332 -0.491 - 0.550000 30 -0.018 0.146 - 0.550000 31 -0.126 -0.546 - 0.550000 32 0.570 0.485 diff --git a/regtest/basic/rt64-mpi/derivb.0.reference b/regtest/basic/rt64-mpi/derivb.0.reference deleted file mode 100644 index 028ae7b25..000000000 --- a/regtest/basic/rt64-mpi/derivb.0.reference +++ /dev/null @@ -1,397 +0,0 @@ -#! FIELDS time parameter rdcb rdcbn - 0.000000 0 0.057 -1.442 - 0.000000 1 0.109 0.760 - 0.000000 2 -2.278 -0.387 - 0.000000 3 -0.057 1.442 - 0.000000 4 -0.109 -0.760 - 0.000000 5 2.278 0.387 - 0.000000 6 -3.169 1.622 - 0.000000 7 0.482 -3.335 - 0.000000 8 2.891 1.599 - 0.000000 9 3.169 -1.622 - 0.000000 10 -0.482 3.335 - 0.000000 11 -2.891 -1.600 - 0.000000 12 0.666 1.351 - 0.000000 13 0.500 -0.932 - 0.000000 14 0.818 -0.328 - 0.000000 15 -0.666 -1.351 - 0.000000 16 -0.500 0.932 - 0.000000 17 -0.818 0.328 - 0.000000 18 2.728 4.380 - 0.000000 19 4.183 3.882 - 0.000000 20 -2.119 1.901 - 0.000000 21 -2.728 -4.380 - 0.000000 22 -4.183 -3.882 - 0.000000 23 2.119 -1.901 - 0.000000 24 0.529 0.188 - 0.000000 25 0.174 0.390 - 0.000000 26 -0.427 -1.279 - 0.000000 27 0.174 0.390 - 0.000000 28 0.406 0.174 - 0.000000 29 0.096 0.218 - 0.000000 30 0.292 0.732 - 0.000000 31 0.564 0.001 - 0.000000 32 0.098 -0.363 - 0.050000 0 -2.317 -2.247 - 0.050000 1 0.061 0.194 - 0.050000 2 2.409 -0.386 - 0.050000 3 2.317 2.247 - 0.050000 4 -0.061 -0.194 - 0.050000 5 -2.409 0.386 - 0.050000 6 -0.044 0.273 - 0.050000 7 0.088 0.040 - 0.050000 8 -0.396 -0.685 - 0.050000 9 0.044 -0.273 - 0.050000 10 -0.088 -0.040 - 0.050000 11 0.396 0.685 - 0.050000 12 0.174 0.266 - 0.050000 13 0.148 0.217 - 0.050000 14 -0.087 0.026 - 0.050000 15 -0.174 -0.266 - 0.050000 16 -0.148 -0.217 - 0.050000 17 0.087 -0.026 - 0.050000 18 -0.544 1.343 - 0.050000 19 -0.045 2.850 - 0.050000 20 -3.037 -4.503 - 0.050000 21 0.544 -1.343 - 0.050000 22 0.045 -2.850 - 0.050000 23 3.037 4.503 - 0.050000 24 -0.423 -0.346 - 0.050000 25 -0.012 0.180 - 0.050000 26 -0.124 0.009 - 0.050000 27 -0.012 0.180 - 0.050000 28 0.001 0.286 - 0.050000 29 -0.085 0.144 - 0.050000 30 -0.270 -0.027 - 0.050000 31 0.028 0.376 - 0.050000 32 0.004 0.060 - 0.100000 0 2.799 1.027 - 0.100000 1 -3.092 -3.045 - 0.100000 2 -2.004 -0.162 - 0.100000 3 -2.799 -1.027 - 0.100000 4 3.092 3.045 - 0.100000 5 2.004 0.162 - 0.100000 6 1.874 2.451 - 0.100000 7 5.154 3.996 - 0.100000 8 2.102 7.314 - 0.100000 9 -1.874 -2.451 - 0.100000 10 -5.154 -3.996 - 0.100000 11 -2.102 -7.313 - 0.100000 12 0.227 -2.752 - 0.100000 13 -0.181 -2.721 - 0.100000 14 2.524 4.024 - 0.100000 15 -0.227 2.752 - 0.100000 16 0.181 2.721 - 0.100000 17 -2.524 -4.024 - 0.100000 18 -0.405 -0.885 - 0.100000 19 -0.383 -0.422 - 0.100000 20 2.855 0.177 - 0.100000 21 0.405 0.885 - 0.100000 22 0.383 0.422 - 0.100000 23 -2.855 -0.178 - 0.100000 24 -0.147 -0.322 - 0.100000 25 0.386 0.601 - 0.100000 26 0.268 -0.265 - 0.100000 27 0.386 0.601 - 0.100000 28 0.389 0.400 - 0.100000 29 0.666 1.085 - 0.100000 30 0.460 -0.114 - 0.100000 31 -0.339 -0.743 - 0.100000 32 -0.627 -0.078 - 0.150000 0 -2.224 -0.006 - 0.150000 1 1.538 -0.912 - 0.150000 2 -0.771 -2.359 - 0.150000 3 2.224 0.006 - 0.150000 4 -1.538 0.912 - 0.150000 5 0.771 2.359 - 0.150000 6 -0.418 0.487 - 0.150000 7 1.641 4.128 - 0.150000 8 2.099 3.114 - 0.150000 9 0.418 -0.487 - 0.150000 10 -1.641 -4.128 - 0.150000 11 -2.099 -3.114 - 0.150000 12 -0.078 0.022 - 0.150000 13 -0.551 -0.631 - 0.150000 14 -1.014 0.105 - 0.150000 15 0.078 -0.022 - 0.150000 16 0.551 0.631 - 0.150000 17 1.014 -0.105 - 0.150000 18 -1.690 -2.005 - 0.150000 19 -1.876 -2.173 - 0.150000 20 3.201 5.415 - 0.150000 21 1.690 2.005 - 0.150000 22 1.876 2.173 - 0.150000 23 -3.201 -5.416 - 0.150000 24 -0.106 -0.240 - 0.150000 25 0.135 0.362 - 0.150000 26 -0.272 0.000 - 0.150000 27 0.135 0.362 - 0.150000 28 0.118 0.233 - 0.150000 29 0.024 0.389 - 0.150000 30 -0.639 -0.279 - 0.150000 31 -0.054 -0.352 - 0.150000 32 0.454 0.007 - 0.200000 0 1.907 -0.484 - 0.200000 1 -2.064 -0.411 - 0.200000 2 0.272 -0.557 - 0.200000 3 -1.907 0.484 - 0.200000 4 2.064 0.411 - 0.200000 5 -0.272 0.557 - 0.200000 6 1.184 0.729 - 0.200000 7 1.304 3.094 - 0.200000 8 -2.331 -0.041 - 0.200000 9 -1.184 -0.729 - 0.200000 10 -1.304 -3.093 - 0.200000 11 2.331 0.041 - 0.200000 12 -0.483 -0.561 - 0.200000 13 -1.165 -1.717 - 0.200000 14 -0.027 -1.044 - 0.200000 15 0.483 0.561 - 0.200000 16 1.165 1.717 - 0.200000 17 0.027 1.044 - 0.200000 18 1.231 -0.633 - 0.200000 19 -0.345 -2.414 - 0.200000 20 -1.626 1.904 - 0.200000 21 -1.231 0.633 - 0.200000 22 0.345 2.414 - 0.200000 23 1.626 -1.904 - 0.200000 24 -0.277 -0.389 - 0.200000 25 0.256 0.402 - 0.200000 26 0.055 -0.241 - 0.200000 27 0.256 0.402 - 0.200000 28 -0.223 -0.085 - 0.200000 29 -0.280 -0.244 - 0.200000 30 -0.254 -0.950 - 0.200000 31 0.226 0.162 - 0.200000 32 -0.034 0.474 - 0.250000 0 -0.692 2.194 - 0.250000 1 -0.599 -3.724 - 0.250000 2 -2.590 -2.177 - 0.250000 3 0.692 -2.194 - 0.250000 4 0.599 3.724 - 0.250000 5 2.590 2.177 - 0.250000 6 -3.230 -1.772 - 0.250000 7 0.376 1.981 - 0.250000 8 1.894 -0.975 - 0.250000 9 3.230 1.772 - 0.250000 10 -0.376 -1.981 - 0.250000 11 -1.894 0.975 - 0.250000 12 0.309 -0.521 - 0.250000 13 -2.823 -4.826 - 0.250000 14 0.246 0.199 - 0.250000 15 -0.309 0.521 - 0.250000 16 2.823 4.826 - 0.250000 17 -0.246 -0.199 - 0.250000 18 0.081 1.741 - 0.250000 19 -0.053 -0.518 - 0.250000 20 2.692 0.499 - 0.250000 21 -0.081 -1.741 - 0.250000 22 0.053 0.518 - 0.250000 23 -2.692 -0.499 - 0.250000 24 0.525 0.106 - 0.250000 25 -0.008 0.324 - 0.250000 26 0.458 0.551 - 0.250000 27 -0.008 0.324 - 0.250000 28 0.338 -0.065 - 0.250000 29 0.055 -0.295 - 0.250000 30 0.003 -0.380 - 0.250000 31 -0.288 0.070 - 0.250000 32 0.022 -0.041 - 0.300000 0 2.628 2.146 - 0.300000 1 -1.927 -2.343 - 0.300000 2 -3.187 -4.986 - 0.300000 3 -2.628 -2.146 - 0.300000 4 1.927 2.343 - 0.300000 5 3.187 4.986 - 0.300000 6 0.784 -0.549 - 0.300000 7 0.789 0.945 - 0.300000 8 1.030 1.812 - 0.300000 9 -0.784 0.549 - 0.300000 10 -0.789 -0.945 - 0.300000 11 -1.030 -1.812 - 0.300000 12 1.277 1.430 - 0.300000 13 -0.309 -1.707 - 0.300000 14 -0.099 0.023 - 0.300000 15 -1.277 -1.430 - 0.300000 16 0.309 1.707 - 0.300000 17 0.099 -0.023 - 0.300000 18 -1.121 -1.067 - 0.300000 19 -0.316 -0.351 - 0.300000 20 -1.711 0.072 - 0.300000 21 1.121 1.067 - 0.300000 22 0.316 0.351 - 0.300000 23 1.711 -0.072 - 0.300000 24 0.217 0.462 - 0.300000 25 0.187 0.202 - 0.300000 26 0.493 0.868 - 0.300000 27 0.187 0.202 - 0.300000 28 0.019 0.200 - 0.300000 29 0.044 0.086 - 0.300000 30 0.479 0.494 - 0.300000 31 -0.352 -0.487 - 0.300000 32 -0.666 -0.661 - 0.350000 0 -0.325 -1.583 - 0.350000 1 -0.237 0.686 - 0.350000 2 -0.864 0.662 - 0.350000 3 0.325 1.583 - 0.350000 4 0.237 -0.686 - 0.350000 5 0.864 -0.662 - 0.350000 6 6.235 9.764 - 0.350000 7 -6.917 -3.365 - 0.350000 8 -0.651 3.982 - 0.350000 9 -6.235 -9.765 - 0.350000 10 6.917 3.365 - 0.350000 11 0.651 -3.983 - 0.350000 12 0.584 -1.178 - 0.350000 13 1.258 1.685 - 0.350000 14 -0.471 -0.335 - 0.350000 15 -0.584 1.178 - 0.350000 16 -1.258 -1.685 - 0.350000 17 0.471 0.335 - 0.350000 18 0.683 -0.279 - 0.350000 19 -0.327 -0.598 - 0.350000 20 1.871 0.403 - 0.350000 21 -0.683 0.279 - 0.350000 22 0.327 0.598 - 0.350000 23 -1.871 -0.403 - 0.350000 24 -0.449 -0.095 - 0.350000 25 0.475 0.831 - 0.350000 26 -0.385 0.180 - 0.350000 27 0.475 0.831 - 0.350000 28 -0.295 0.068 - 0.350000 29 -0.061 0.479 - 0.350000 30 0.585 0.193 - 0.350000 31 -0.744 -0.462 - 0.350000 32 -0.230 0.027 - 0.400000 0 -2.310 -0.408 - 0.400000 1 2.168 3.555 - 0.400000 2 -5.142 -0.076 - 0.400000 3 2.310 0.407 - 0.400000 4 -2.168 -3.555 - 0.400000 5 5.142 0.076 - 0.400000 6 -0.193 -1.951 - 0.400000 7 -0.091 1.860 - 0.400000 8 -1.799 -1.615 - 0.400000 9 0.193 1.951 - 0.400000 10 0.091 -1.860 - 0.400000 11 1.799 1.615 - 0.400000 12 -1.037 -1.591 - 0.400000 13 -0.636 -1.829 - 0.400000 14 -0.789 -0.342 - 0.400000 15 1.037 1.591 - 0.400000 16 0.636 1.829 - 0.400000 17 0.789 0.342 - 0.400000 18 0.437 2.255 - 0.400000 19 -1.716 -2.586 - 0.400000 20 4.271 9.253 - 0.400000 21 -0.437 -2.255 - 0.400000 22 1.716 2.586 - 0.400000 23 -4.271 -9.253 - 0.400000 24 -0.110 -0.051 - 0.400000 25 0.241 0.375 - 0.400000 26 -0.125 -0.132 - 0.400000 27 0.241 0.375 - 0.400000 28 0.076 0.109 - 0.400000 29 0.029 0.956 - 0.400000 30 0.076 -0.094 - 0.400000 31 -0.125 0.240 - 0.400000 32 -0.080 -0.059 - 0.450000 0 -1.930 -3.300 - 0.450000 1 0.028 1.314 - 0.450000 2 2.833 -0.217 - 0.450000 3 1.930 3.300 - 0.450000 4 -0.028 -1.314 - 0.450000 5 -2.833 0.216 - 0.450000 6 9.050 10.109 - 0.450000 7 -12.147 -11.646 - 0.450000 8 3.736 13.612 - 0.450000 9 -9.050 -10.109 - 0.450000 10 12.147 11.647 - 0.450000 11 -3.736 -13.613 - 0.450000 12 -2.065 -6.193 - 0.450000 13 0.847 -1.685 - 0.450000 14 4.606 1.464 - 0.450000 15 2.065 6.193 - 0.450000 16 -0.847 1.685 - 0.450000 17 -4.606 -1.464 - 0.450000 18 -2.538 -2.167 - 0.450000 19 6.603 5.146 - 0.450000 20 -2.246 1.377 - 0.450000 21 2.538 2.167 - 0.450000 22 -6.603 -5.147 - 0.450000 23 2.246 -1.377 - 0.450000 24 -0.265 -0.105 - 0.450000 25 0.434 0.713 - 0.450000 26 0.031 -0.904 - 0.450000 27 0.434 0.713 - 0.450000 28 -0.206 0.006 - 0.450000 29 -0.213 -0.744 - 0.450000 30 -0.630 -0.873 - 0.450000 31 0.348 0.135 - 0.450000 32 -0.174 0.099 - 0.500000 0 1.153 -0.162 - 0.500000 1 0.095 0.114 - 0.500000 2 -2.073 -0.142 - 0.500000 3 -1.153 0.162 - 0.500000 4 -0.095 -0.114 - 0.500000 5 2.073 0.141 - 0.500000 6 1.014 4.029 - 0.500000 7 -3.111 -7.157 - 0.500000 8 -2.020 -0.775 - 0.500000 9 -1.014 -4.029 - 0.500000 10 3.111 7.158 - 0.500000 11 2.020 0.775 - 0.500000 12 0.091 -0.659 - 0.500000 13 -0.529 -0.221 - 0.500000 14 1.760 3.434 - 0.500000 15 -0.091 0.659 - 0.500000 16 0.529 0.221 - 0.500000 17 -1.760 -3.434 - 0.500000 18 -0.097 -1.675 - 0.500000 19 0.003 4.109 - 0.500000 20 -2.895 -4.292 - 0.500000 21 0.097 1.675 - 0.500000 22 -0.003 -4.109 - 0.500000 23 2.895 4.292 - 0.500000 24 0.176 0.220 - 0.500000 25 0.125 0.208 - 0.500000 26 0.110 -0.010 - 0.500000 27 0.125 0.208 - 0.500000 28 -0.369 -0.274 - 0.500000 29 0.008 -0.125 - 0.500000 30 -0.169 -0.307 - 0.500000 31 0.299 0.141 - 0.500000 32 -0.028 0.054 - 0.550000 0 -1.687 -0.327 - 0.550000 1 0.733 0.845 - 0.550000 2 2.128 -0.317 - 0.550000 3 1.687 0.327 - 0.550000 4 -0.733 -0.845 - 0.550000 5 -2.128 0.316 - 0.550000 6 3.005 3.784 - 0.550000 7 -2.394 -4.782 - 0.550000 8 -0.810 -2.361 - 0.550000 9 -3.005 -3.784 - 0.550000 10 2.394 4.782 - 0.550000 11 0.810 2.361 - 0.550000 12 -1.122 -1.034 - 0.550000 13 2.345 1.836 - 0.550000 14 1.877 3.569 - 0.550000 15 1.122 1.034 - 0.550000 16 -2.345 -1.836 - 0.550000 17 -1.877 -3.569 - 0.550000 18 1.012 0.906 - 0.550000 19 -0.185 -0.181 - 0.550000 20 2.463 -0.694 - 0.550000 21 -1.012 -0.906 - 0.550000 22 0.185 0.181 - 0.550000 23 -2.463 0.694 - 0.550000 24 -0.046 0.173 - 0.550000 25 -0.009 0.095 - 0.550000 26 -0.749 -0.675 - 0.550000 27 -0.009 0.095 - 0.550000 28 0.070 -0.227 - 0.550000 29 0.294 0.331 - 0.550000 30 0.028 -0.133 - 0.550000 31 0.108 0.342 - 0.550000 32 0.117 0.053 diff --git a/regtest/basic/rt64-mpi/derivb.1.reference b/regtest/basic/rt64-mpi/derivb.1.reference deleted file mode 100644 index a17c801b8..000000000 --- a/regtest/basic/rt64-mpi/derivb.1.reference +++ /dev/null @@ -1,397 +0,0 @@ -#! FIELDS time parameter rdcb rdcbn - 0.000000 0 -1.499 -1.442 - 0.000000 1 0.651 0.760 - 0.000000 2 1.891 -0.387 - 0.000000 3 1.499 1.442 - 0.000000 4 -0.651 -0.760 - 0.000000 5 -1.891 0.387 - 0.000000 6 4.791 1.622 - 0.000000 7 -3.817 -3.335 - 0.000000 8 -1.292 1.599 - 0.000000 9 -4.791 -1.622 - 0.000000 10 3.817 3.335 - 0.000000 11 1.292 -1.600 - 0.000000 12 0.685 1.351 - 0.000000 13 -1.432 -0.932 - 0.000000 14 -1.146 -0.328 - 0.000000 15 -0.685 -1.351 - 0.000000 16 1.432 0.932 - 0.000000 17 1.146 0.328 - 0.000000 18 1.652 4.380 - 0.000000 19 -0.301 3.882 - 0.000000 20 4.021 1.901 - 0.000000 21 -1.652 -4.380 - 0.000000 22 0.301 -3.882 - 0.000000 23 -4.021 -1.901 - 0.000000 24 -0.340 0.188 - 0.000000 25 0.216 0.390 - 0.000000 26 -0.852 -1.279 - 0.000000 27 0.216 0.390 - 0.000000 28 -0.232 0.174 - 0.000000 29 0.121 0.218 - 0.000000 30 0.440 0.732 - 0.000000 31 -0.563 0.001 - 0.000000 32 -0.461 -0.363 - 0.050000 0 0.070 -2.247 - 0.050000 1 0.133 0.194 - 0.050000 2 -2.795 -0.386 - 0.050000 3 -0.070 2.247 - 0.050000 4 -0.133 -0.194 - 0.050000 5 2.795 0.386 - 0.050000 6 0.317 0.273 - 0.050000 7 -0.048 0.040 - 0.050000 8 -0.289 -0.685 - 0.050000 9 -0.317 -0.273 - 0.050000 10 0.048 -0.040 - 0.050000 11 0.289 0.685 - 0.050000 12 0.092 0.266 - 0.050000 13 0.069 0.217 - 0.050000 14 0.113 0.026 - 0.050000 15 -0.092 -0.266 - 0.050000 16 -0.069 -0.217 - 0.050000 17 -0.113 -0.026 - 0.050000 18 1.888 1.343 - 0.050000 19 2.895 2.850 - 0.050000 20 -1.467 -4.503 - 0.050000 21 -1.888 -1.343 - 0.050000 22 -2.895 -2.850 - 0.050000 23 1.467 4.503 - 0.050000 24 0.077 -0.346 - 0.050000 25 0.192 0.180 - 0.050000 26 0.133 0.009 - 0.050000 27 0.192 0.180 - 0.050000 28 0.285 0.286 - 0.050000 29 0.229 0.144 - 0.050000 30 0.243 -0.027 - 0.050000 31 0.348 0.376 - 0.050000 32 0.056 0.060 - 0.100000 0 -1.771 1.027 - 0.100000 1 0.046 -3.045 - 0.100000 2 1.842 -0.162 - 0.100000 3 1.771 -1.027 - 0.100000 4 -0.046 3.045 - 0.100000 5 -1.842 0.162 - 0.100000 6 0.577 2.451 - 0.100000 7 -1.158 3.996 - 0.100000 8 5.212 7.314 - 0.100000 9 -0.577 -2.451 - 0.100000 10 1.158 -3.996 - 0.100000 11 -5.212 -7.313 - 0.100000 12 -2.979 -2.752 - 0.100000 13 -2.540 -2.721 - 0.100000 14 1.500 4.024 - 0.100000 15 2.979 2.752 - 0.100000 16 2.540 2.721 - 0.100000 17 -1.500 -4.024 - 0.100000 18 -0.480 -0.885 - 0.100000 19 -0.039 -0.422 - 0.100000 20 -2.677 0.177 - 0.100000 21 0.480 0.885 - 0.100000 22 0.039 0.422 - 0.100000 23 2.677 -0.178 - 0.100000 24 -0.175 -0.322 - 0.100000 25 0.215 0.601 - 0.100000 26 -0.532 -0.265 - 0.100000 27 0.215 0.601 - 0.100000 28 0.012 0.400 - 0.100000 29 0.419 1.085 - 0.100000 30 -0.574 -0.114 - 0.100000 31 -0.405 -0.743 - 0.100000 32 0.549 -0.078 - 0.150000 0 2.217 -0.006 - 0.150000 1 -2.449 -0.912 - 0.150000 2 -1.588 -2.359 - 0.150000 3 -2.217 0.006 - 0.150000 4 2.449 0.912 - 0.150000 5 1.588 2.359 - 0.150000 6 0.904 0.487 - 0.150000 7 2.487 4.128 - 0.150000 8 1.014 3.114 - 0.150000 9 -0.904 -0.487 - 0.150000 10 -2.487 -4.128 - 0.150000 11 -1.014 -3.114 - 0.150000 12 0.101 0.022 - 0.150000 13 -0.080 -0.631 - 0.150000 14 1.119 0.105 - 0.150000 15 -0.101 -0.022 - 0.150000 16 0.080 0.631 - 0.150000 17 -1.119 -0.105 - 0.150000 18 -0.314 -2.005 - 0.150000 19 -0.297 -2.173 - 0.150000 20 2.215 5.415 - 0.150000 21 0.314 2.005 - 0.150000 22 0.297 2.173 - 0.150000 23 -2.215 -5.416 - 0.150000 24 -0.133 -0.240 - 0.150000 25 0.227 0.362 - 0.150000 26 0.273 0.000 - 0.150000 27 0.227 0.362 - 0.150000 28 0.115 0.233 - 0.150000 29 0.365 0.389 - 0.150000 30 0.360 -0.279 - 0.150000 31 -0.298 -0.352 - 0.150000 32 -0.447 0.007 - 0.200000 0 -2.391 -0.484 - 0.200000 1 1.653 -0.411 - 0.200000 2 -0.829 -0.557 - 0.200000 3 2.391 0.484 - 0.200000 4 -1.653 0.411 - 0.200000 5 0.829 0.557 - 0.200000 6 -0.455 0.729 - 0.200000 7 1.790 3.094 - 0.200000 8 2.289 -0.041 - 0.200000 9 0.455 -0.729 - 0.200000 10 -1.790 -3.093 - 0.200000 11 -2.289 0.041 - 0.200000 12 -0.079 -0.561 - 0.200000 13 -0.552 -1.717 - 0.200000 14 -1.017 -1.044 - 0.200000 15 0.079 0.561 - 0.200000 16 0.552 1.717 - 0.200000 17 1.017 1.044 - 0.200000 18 -1.864 -0.633 - 0.200000 19 -2.069 -2.414 - 0.200000 20 3.530 1.904 - 0.200000 21 1.864 0.633 - 0.200000 22 2.069 2.414 - 0.200000 23 -3.530 -1.904 - 0.200000 24 -0.112 -0.389 - 0.200000 25 0.147 0.402 - 0.200000 26 -0.296 -0.241 - 0.200000 27 0.147 0.402 - 0.200000 28 0.137 -0.085 - 0.200000 29 0.037 -0.244 - 0.200000 30 -0.695 -0.950 - 0.200000 31 -0.063 0.162 - 0.200000 32 0.508 0.474 - 0.250000 0 2.887 2.194 - 0.250000 1 -3.125 -3.724 - 0.250000 2 0.413 -2.177 - 0.250000 3 -2.887 -2.194 - 0.250000 4 3.125 3.724 - 0.250000 5 -0.413 2.177 - 0.250000 6 1.458 -1.772 - 0.250000 7 1.605 1.981 - 0.250000 8 -2.869 -0.975 - 0.250000 9 -1.458 1.772 - 0.250000 10 -1.605 -1.981 - 0.250000 11 2.869 0.975 - 0.250000 12 -0.829 -0.521 - 0.250000 13 -2.003 -4.826 - 0.250000 14 -0.047 0.199 - 0.250000 15 0.829 0.521 - 0.250000 16 2.003 4.826 - 0.250000 17 0.047 -0.199 - 0.250000 18 1.660 1.741 - 0.250000 19 -0.465 -0.518 - 0.250000 20 -2.193 0.499 - 0.250000 21 -1.660 -1.741 - 0.250000 22 0.465 0.518 - 0.250000 23 2.193 -0.499 - 0.250000 24 -0.419 0.106 - 0.250000 25 0.331 0.324 - 0.250000 26 0.093 0.551 - 0.250000 27 0.331 0.324 - 0.250000 28 -0.403 -0.065 - 0.250000 29 -0.350 -0.295 - 0.250000 30 -0.383 -0.380 - 0.250000 31 0.358 0.070 - 0.250000 32 -0.063 -0.041 - 0.300000 0 -0.481 2.146 - 0.300000 1 -0.416 -2.343 - 0.300000 2 -1.799 -4.986 - 0.300000 3 0.481 -2.146 - 0.300000 4 0.416 2.343 - 0.300000 5 1.799 4.986 - 0.300000 6 -1.333 -0.549 - 0.300000 7 0.155 0.945 - 0.300000 8 0.782 1.812 - 0.300000 9 1.333 0.549 - 0.300000 10 -0.155 -0.945 - 0.300000 11 -0.782 -1.812 - 0.300000 12 0.153 1.430 - 0.300000 13 -1.398 -1.707 - 0.300000 14 0.122 0.023 - 0.300000 15 -0.153 -1.430 - 0.300000 16 1.398 1.707 - 0.300000 17 -0.122 -0.023 - 0.300000 18 0.054 -1.067 - 0.300000 19 -0.035 -0.351 - 0.300000 20 1.784 0.072 - 0.300000 21 -0.054 1.067 - 0.300000 22 0.035 0.351 - 0.300000 23 -1.784 -0.072 - 0.300000 24 0.245 0.462 - 0.300000 25 0.014 0.202 - 0.300000 26 0.376 0.868 - 0.300000 27 0.014 0.202 - 0.300000 28 0.181 0.200 - 0.300000 29 0.042 0.086 - 0.300000 30 0.016 0.494 - 0.300000 31 -0.135 -0.487 - 0.300000 32 0.004 -0.661 - 0.350000 0 -1.258 -1.583 - 0.350000 1 0.923 0.686 - 0.350000 2 1.526 0.662 - 0.350000 3 1.258 1.583 - 0.350000 4 -0.923 -0.686 - 0.350000 5 -1.526 -0.662 - 0.350000 6 3.529 9.764 - 0.350000 7 3.552 -3.365 - 0.350000 8 4.633 3.982 - 0.350000 9 -3.529 -9.765 - 0.350000 10 -3.552 3.365 - 0.350000 11 -4.633 -3.983 - 0.350000 12 -1.763 -1.178 - 0.350000 13 0.427 1.685 - 0.350000 14 0.136 -0.335 - 0.350000 15 1.763 1.178 - 0.350000 16 -0.427 -1.685 - 0.350000 17 -0.136 0.335 - 0.350000 18 -0.961 -0.279 - 0.350000 19 -0.271 -0.598 - 0.350000 20 -1.468 0.403 - 0.350000 21 0.961 0.279 - 0.350000 22 0.271 0.598 - 0.350000 23 1.468 -0.403 - 0.350000 24 0.354 -0.095 - 0.350000 25 0.356 0.831 - 0.350000 26 0.565 0.180 - 0.350000 27 0.356 0.831 - 0.350000 28 0.363 0.068 - 0.350000 29 0.540 0.479 - 0.350000 30 -0.393 0.193 - 0.350000 31 0.282 -0.462 - 0.350000 32 0.256 0.027 - 0.400000 0 1.902 -0.408 - 0.400000 1 1.387 3.555 - 0.400000 2 5.066 -0.076 - 0.400000 3 -1.902 0.407 - 0.400000 4 -1.387 -3.555 - 0.400000 5 -5.066 0.076 - 0.400000 6 -1.758 -1.951 - 0.400000 7 1.951 1.860 - 0.400000 8 0.183 -1.615 - 0.400000 9 1.758 1.951 - 0.400000 10 -1.951 -1.860 - 0.400000 11 -0.183 1.615 - 0.400000 12 -0.554 -1.591 - 0.400000 13 -1.193 -1.829 - 0.400000 14 0.447 -0.342 - 0.400000 15 0.554 1.591 - 0.400000 16 1.193 1.829 - 0.400000 17 -0.447 0.342 - 0.400000 18 1.818 2.255 - 0.400000 19 -0.870 -2.586 - 0.400000 20 4.981 9.253 - 0.400000 21 -1.818 -2.255 - 0.400000 22 0.870 2.586 - 0.400000 23 -4.981 -9.253 - 0.400000 24 0.059 -0.051 - 0.400000 25 0.134 0.375 - 0.400000 26 -0.008 -0.132 - 0.400000 27 0.134 0.375 - 0.400000 28 0.033 0.109 - 0.400000 29 0.927 0.956 - 0.400000 30 -0.169 -0.094 - 0.400000 31 0.365 0.240 - 0.400000 32 0.022 -0.059 - 0.450000 0 -1.370 -3.300 - 0.450000 1 1.286 1.314 - 0.450000 2 -3.050 -0.217 - 0.450000 3 1.370 3.300 - 0.450000 4 -1.286 -1.314 - 0.450000 5 3.050 0.216 - 0.450000 6 1.059 10.109 - 0.450000 7 0.500 -11.646 - 0.450000 8 9.877 13.612 - 0.450000 9 -1.059 -10.109 - 0.450000 10 -0.500 11.647 - 0.450000 11 -9.877 -13.613 - 0.450000 12 -4.128 -6.193 - 0.450000 13 -2.532 -1.685 - 0.450000 14 -3.142 1.464 - 0.450000 15 4.128 6.193 - 0.450000 16 2.532 1.685 - 0.450000 17 3.142 -1.464 - 0.450000 18 0.370 -2.167 - 0.450000 19 -1.456 5.146 - 0.450000 20 3.623 1.377 - 0.450000 21 -0.370 2.167 - 0.450000 22 1.456 -5.147 - 0.450000 23 -3.623 -1.377 - 0.450000 24 0.160 -0.105 - 0.450000 25 0.280 0.713 - 0.450000 26 -0.935 -0.904 - 0.450000 27 0.280 0.713 - 0.450000 28 0.212 0.006 - 0.450000 29 -0.531 -0.744 - 0.450000 30 -0.242 -0.873 - 0.450000 31 -0.213 0.135 - 0.450000 32 0.273 0.099 - 0.500000 0 -1.316 -0.162 - 0.500000 1 0.019 0.114 - 0.500000 2 1.932 -0.142 - 0.500000 3 1.316 0.162 - 0.500000 4 -0.019 -0.114 - 0.500000 5 -1.932 0.141 - 0.500000 6 3.015 4.029 - 0.500000 7 -4.047 -7.157 - 0.500000 8 1.245 -0.775 - 0.500000 9 -3.015 -4.029 - 0.500000 10 4.047 7.158 - 0.500000 11 -1.245 0.775 - 0.500000 12 -0.751 -0.659 - 0.500000 13 0.308 -0.221 - 0.500000 14 1.674 3.434 - 0.500000 15 0.751 0.659 - 0.500000 16 -0.308 0.221 - 0.500000 17 -1.674 -3.434 - 0.500000 18 -1.578 -1.675 - 0.500000 19 4.106 4.109 - 0.500000 20 -1.397 -4.292 - 0.500000 21 1.578 1.675 - 0.500000 22 -4.106 -4.109 - 0.500000 23 1.397 4.292 - 0.500000 24 0.044 0.220 - 0.500000 25 0.083 0.208 - 0.500000 26 -0.119 -0.010 - 0.500000 27 0.083 0.208 - 0.500000 28 0.096 -0.274 - 0.500000 29 -0.133 -0.125 - 0.500000 30 -0.138 -0.307 - 0.500000 31 -0.158 0.141 - 0.500000 32 0.082 0.054 - 0.550000 0 1.360 -0.327 - 0.550000 1 0.112 0.845 - 0.550000 2 -2.445 -0.317 - 0.550000 3 -1.360 0.327 - 0.550000 4 -0.112 -0.845 - 0.550000 5 2.445 0.316 - 0.550000 6 0.778 3.784 - 0.550000 7 -2.388 -4.782 - 0.550000 8 -1.551 -2.361 - 0.550000 9 -0.778 -3.784 - 0.550000 10 2.388 4.782 - 0.550000 11 1.551 2.361 - 0.550000 12 0.088 -1.034 - 0.550000 13 -0.509 1.836 - 0.550000 14 1.692 3.569 - 0.550000 15 -0.088 1.034 - 0.550000 16 0.509 -1.836 - 0.550000 17 -1.692 -3.569 - 0.550000 18 -0.106 0.906 - 0.550000 19 0.004 -0.181 - 0.550000 20 -3.157 -0.694 - 0.550000 21 0.106 -0.906 - 0.550000 22 -0.004 0.181 - 0.550000 23 3.157 0.694 - 0.550000 24 0.220 0.173 - 0.550000 25 0.105 0.095 - 0.550000 26 0.074 -0.675 - 0.550000 27 0.105 0.095 - 0.550000 28 -0.297 -0.227 - 0.550000 29 0.037 0.331 - 0.550000 30 -0.161 -0.133 - 0.550000 31 0.233 0.342 - 0.550000 32 -0.064 0.053 diff --git a/regtest/basic/rt64-mpi/plumed.dat b/regtest/basic/rt64-mpi/plumed.dat index 0abdc1ec8..5e86ce2b2 100644 --- a/regtest/basic/rt64-mpi/plumed.dat +++ b/regtest/basic/rt64-mpi/plumed.dat @@ -10,18 +10,6 @@ ATOMS3=29,31 COUPLING3=3.9190 ATOMS4=33,34 COUPLING4=4.9190 ... RDC -RDC ... -ENSEMBLE -LABEL=rdcan -SCALE=0.001 -GYROM=-72.5388 -ATOMS1=22,23 COUPLING1=1.9190 -ATOMS2=25,27 COUPLING2=2.9190 -ATOMS3=29,31 COUPLING3=3.9190 -ATOMS4=33,34 COUPLING4=4.9190 -NUMERICAL_DERIVATIVES -... RDC - RDC ... ENSEMBLE LABEL=rdcb @@ -34,19 +22,4 @@ ATOMS3=29,31 COUPLING3=3.9190 ATOMS4=33,34 COUPLING4=4.9190 ... RDC -RDC ... -ENSEMBLE -LABEL=rdcbn -CORRELATION -SCALE=0.001 -GYROM=-72.5388 -ATOMS1=22,23 COUPLING1=1.9190 -ATOMS2=25,27 COUPLING2=2.9190 -ATOMS3=29,31 COUPLING3=3.9190 -ATOMS4=33,34 COUPLING4=4.9190 -NUMERICAL_DERIVATIVES -... RDC - -DUMPDERIVATIVES ARG=rdca,rdcan STRIDE=1 FILE=deriva FMT=%8.3f -DUMPDERIVATIVES ARG=rdcb,rdcbn STRIDE=1 FILE=derivb FMT=%8.3f PRINT ARG=rdca,rdcb FILE=COLVAR STRIDE=1 -- GitLab