diff --git a/regtest/ves/rt-le-2d-legendre-scaled-welltempered/Makefile b/regtest/ves/rt-le-2d-legendre-scaled-welltempered/Makefile new file mode 100644 index 0000000000000000000000000000000000000000..3703b27cea227aa053fb6d1d73f861e4384dbcee --- /dev/null +++ b/regtest/ves/rt-le-2d-legendre-scaled-welltempered/Makefile @@ -0,0 +1 @@ +include ../../scripts/test.make diff --git a/regtest/ves/rt-le-2d-legendre-scaled-welltempered/bias.ves1.iter-10.data.reference b/regtest/ves/rt-le-2d-legendre-scaled-welltempered/bias.ves1.iter-10.data.reference new file mode 100644 index 0000000000000000000000000000000000000000..37dd545596e23c4d073cfc5ec2754735f9523da2 --- /dev/null +++ b/regtest/ves/rt-le-2d-legendre-scaled-welltempered/bias.ves1.iter-10.data.reference @@ -0,0 +1,10310 @@ +#! FIELDS phi2 psi2 ves1.bias der_phi2 der_psi2 +#! SET min_phi2 -pi +#! SET max_phi2 pi +#! SET nbins_phi2 101 +#! SET periodic_phi2 false +#! SET min_psi2 -pi +#! SET max_psi2 pi +#! SET nbins_psi2 101 +#! 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0000000000000000000000000000000000000000..d907b8c4e4f108a60913b6980e9ee011453334a3 --- /dev/null +++ b/regtest/ves/rt-le-2d-legendre-scaled-welltempered/coeffs.data.reference @@ -0,0 +1,1210 @@ +#! FIELDS idx_phi2 idx_psi2 ves1.coeffs ves1.aux_coeffs index +#! SET time 0.000000 +#! SET iteration 0 +#! SET type LinearBasisSet +#! SET ndimensions 2 +#! SET ncoeffs_total 99 +#! SET shape_phi2 11 +#! SET shape_psi2 9 + 0 0 0.000000 0.000000 0 + 1 0 0.000000 0.000000 1 + 2 0 0.000000 0.000000 2 + 3 0 0.000000 0.000000 3 + 4 0 0.000000 0.000000 4 + 5 0 0.000000 0.000000 5 + 6 0 0.000000 0.000000 6 + 7 0 0.000000 0.000000 7 + 8 0 0.000000 0.000000 8 + 9 0 0.000000 0.000000 9 + 10 0 0.000000 0.000000 10 + 0 1 0.000000 0.000000 11 + 1 1 0.000000 0.000000 12 + 2 1 0.000000 0.000000 13 + 3 1 0.000000 0.000000 14 + 4 1 0.000000 0.000000 15 + 5 1 0.000000 0.000000 16 + 6 1 0.000000 0.000000 17 + 7 1 0.000000 0.000000 18 + 8 1 0.000000 0.000000 19 + 9 1 0.000000 0.000000 20 + 10 1 0.000000 0.000000 21 + 0 2 0.000000 0.000000 22 + 1 2 0.000000 0.000000 23 + 2 2 0.000000 0.000000 24 + 3 2 0.000000 0.000000 25 + 4 2 0.000000 0.000000 26 + 5 2 0.000000 0.000000 27 + 6 2 0.000000 0.000000 28 + 7 2 0.000000 0.000000 29 + 8 2 0.000000 0.000000 30 + 9 2 0.000000 0.000000 31 + 10 2 0.000000 0.000000 32 + 0 3 0.000000 0.000000 33 + 1 3 0.000000 0.000000 34 + 2 3 0.000000 0.000000 35 + 3 3 0.000000 0.000000 36 + 4 3 0.000000 0.000000 37 + 5 3 0.000000 0.000000 38 + 6 3 0.000000 0.000000 39 + 7 3 0.000000 0.000000 40 + 8 3 0.000000 0.000000 41 + 9 3 0.000000 0.000000 42 + 10 3 0.000000 0.000000 43 + 0 4 0.000000 0.000000 44 + 1 4 0.000000 0.000000 45 + 2 4 0.000000 0.000000 46 + 3 4 0.000000 0.000000 47 + 4 4 0.000000 0.000000 48 + 5 4 0.000000 0.000000 49 + 6 4 0.000000 0.000000 50 + 7 4 0.000000 0.000000 51 + 8 4 0.000000 0.000000 52 + 9 4 0.000000 0.000000 53 + 10 4 0.000000 0.000000 54 + 0 5 0.000000 0.000000 55 + 1 5 0.000000 0.000000 56 + 2 5 0.000000 0.000000 57 + 3 5 0.000000 0.000000 58 + 4 5 0.000000 0.000000 59 + 5 5 0.000000 0.000000 60 + 6 5 0.000000 0.000000 61 + 7 5 0.000000 0.000000 62 + 8 5 0.000000 0.000000 63 + 9 5 0.000000 0.000000 64 + 10 5 0.000000 0.000000 65 + 0 6 0.000000 0.000000 66 + 1 6 0.000000 0.000000 67 + 2 6 0.000000 0.000000 68 + 3 6 0.000000 0.000000 69 + 4 6 0.000000 0.000000 70 + 5 6 0.000000 0.000000 71 + 6 6 0.000000 0.000000 72 + 7 6 0.000000 0.000000 73 + 8 6 0.000000 0.000000 74 + 9 6 0.000000 0.000000 75 + 10 6 0.000000 0.000000 76 + 0 7 0.000000 0.000000 77 + 1 7 0.000000 0.000000 78 + 2 7 0.000000 0.000000 79 + 3 7 0.000000 0.000000 80 + 4 7 0.000000 0.000000 81 + 5 7 0.000000 0.000000 82 + 6 7 0.000000 0.000000 83 + 7 7 0.000000 0.000000 84 + 8 7 0.000000 0.000000 85 + 9 7 0.000000 0.000000 86 + 10 7 0.000000 0.000000 87 + 0 8 0.000000 0.000000 88 + 1 8 0.000000 0.000000 89 + 2 8 0.000000 0.000000 90 + 3 8 0.000000 0.000000 91 + 4 8 0.000000 0.000000 92 + 5 8 0.000000 0.000000 93 + 6 8 0.000000 0.000000 94 + 7 8 0.000000 0.000000 95 + 8 8 0.000000 0.000000 96 + 9 8 0.000000 0.000000 97 + 10 8 0.000000 0.000000 98 +#!------------------- + + +#! FIELDS idx_phi2 idx_psi2 ves1.coeffs ves1.aux_coeffs index +#! SET time 2.000000 +#! SET iteration 1 +#! SET type LinearBasisSet +#! SET ndimensions 2 +#! SET ncoeffs_total 99 +#! SET shape_phi2 11 +#! SET shape_psi2 9 + 0 0 -0.500000 -0.500000 0 + 1 0 -0.371787 -0.371787 1 + 2 0 -0.248283 -0.248283 2 + 3 0 0.585684 0.585684 3 + 4 0 -0.249925 -0.249925 4 + 5 0 -0.368584 -0.368584 5 + 6 0 0.558103 0.558103 6 + 7 0 -0.112249 -0.112249 7 + 8 0 -0.455963 -0.455963 8 + 9 0 0.493916 0.493916 9 + 10 0 0.020285 0.020285 10 + 0 1 0.234119 0.234119 11 + 1 1 -0.175496 -0.175496 12 + 2 1 -0.113731 -0.113731 13 + 3 1 0.274164 0.274164 14 + 4 1 -0.121122 -0.121122 15 + 5 1 -0.167593 -0.167593 16 + 6 1 0.262764 0.262764 17 + 7 1 -0.060252 -0.060252 18 + 8 1 -0.205517 -0.205517 19 + 9 1 0.234078 0.234078 20 + 10 1 0.000216 0.000216 21 + 0 2 -0.430844 -0.430844 22 + 1 2 0.318689 0.318689 23 + 2 2 0.216564 0.216564 24 + 3 2 -0.504592 -0.504592 25 + 4 2 0.209968 0.209968 26 + 5 2 0.323079 0.323079 27 + 6 2 -0.480786 -0.480786 28 + 7 2 0.088005 0.088005 29 + 8 2 0.398163 0.398163 30 + 9 2 -0.422075 -0.422075 31 + 10 2 -0.033721 -0.033721 32 + 0 3 -0.462174 -0.462174 33 + 1 3 0.345501 0.345501 34 + 2 3 0.226147 0.226147 35 + 3 3 -0.541215 -0.541215 36 + 4 3 0.236182 0.236182 37 + 5 3 0.334067 0.334067 38 + 6 3 -0.517947 -0.517947 39 + 7 3 0.113770 0.113770 40 + 8 3 0.409954 0.409954 41 + 9 3 -0.459818 -0.459818 42 + 10 3 -0.007880 -0.007880 43 + 0 4 0.176205 0.176205 44 + 1 4 -0.127156 -0.127156 45 + 2 4 -0.095106 -0.095106 46 + 3 4 0.207150 0.207150 47 + 4 4 -0.075115 -0.075115 48 + 5 4 -0.145130 -0.145130 49 + 6 4 0.194927 0.194927 50 + 7 4 -0.016546 -0.016546 51 + 8 4 -0.180435 -0.180435 52 + 9 4 0.165721 0.165721 53 + 10 4 0.042331 0.042331 54 + 0 5 0.542047 0.542047 55 + 1 5 -0.402837 -0.402837 56 + 2 5 -0.269334 -0.269334 57 + 3 5 0.634736 0.634736 58 + 4 5 -0.269658 -0.269658 59 + 5 5 -0.399927 -0.399927 60 + 6 5 0.605572 0.605572 61 + 7 5 -0.120445 -0.120445 62 + 8 5 -0.491552 -0.491552 63 + 9 5 0.533681 0.533681 64 + 10 5 0.027982 0.027982 65 + 0 6 0.116788 0.116788 66 + 1 6 -0.093651 -0.093651 67 + 2 6 -0.048290 -0.048290 68 + 3 6 0.137927 0.137927 69 + 4 6 -0.076904 -0.076904 70 + 5 6 -0.066172 -0.066172 71 + 6 6 0.135463 0.135463 72 + 7 6 -0.058504 -0.058504 73 + 8 6 -0.078465 -0.078465 74 + 9 6 0.128052 0.128052 75 + 10 6 -0.041069 -0.041069 76 + 0 7 -0.453635 -0.453635 77 + 1 7 0.333053 0.333053 78 + 2 7 0.232477 0.232477 79 + 3 7 -0.531239 -0.531239 80 + 4 7 0.213082 0.213082 81 + 5 7 0.348765 0.348765 82 + 6 7 -0.503736 -0.503736 83 + 7 7 0.078501 0.078501 84 + 8 7 0.430132 0.430132 85 + 9 7 -0.437349 -0.437349 86 + 10 7 -0.055688 -0.055688 87 + 0 8 -0.354201 -0.354201 88 + 1 8 0.266236 0.266236 89 + 2 8 0.166217 0.166217 90 + 3 8 -0.411429 -0.411429 91 + 4 8 0.189759 0.189759 92 + 5 8 0.242026 0.242026 93 + 6 8 -0.395243 -0.395243 94 + 7 8 0.104471 0.104471 95 + 8 8 0.294557 0.294557 96 + 9 8 -0.354740 -0.354740 97 + 10 8 0.020605 0.020605 98 +#!------------------- + + +#! FIELDS idx_phi2 idx_psi2 ves1.coeffs ves1.aux_coeffs index +#! SET time 4.000000 +#! SET iteration 2 +#! SET type LinearBasisSet +#! SET ndimensions 2 +#! SET ncoeffs_total 99 +#! SET shape_phi2 11 +#! SET shape_psi2 9 + 0 0 -0.750000 -1.000000 0 + 1 0 -0.562227 -0.752667 1 + 2 0 -0.360094 -0.471906 2 + 3 0 0.877126 1.168568 3 + 4 0 -0.395145 -0.540365 4 + 5 0 -0.531504 -0.694423 5 + 6 0 0.846043 1.133984 6 + 7 0 -0.205749 -0.299250 7 + 8 0 -0.661032 -0.866102 8 + 9 0 0.766998 1.040081 9 + 10 0 -0.021476 -0.063237 10 + 0 1 0.375546 0.516974 11 + 1 1 -0.286237 -0.396978 12 + 2 1 -0.174779 -0.235827 13 + 3 1 0.441069 0.607973 14 + 4 1 -0.209422 -0.297721 15 + 5 1 -0.255065 -0.342538 16 + 6 1 0.429424 0.596085 17 + 7 1 -0.123165 -0.186077 18 + 8 1 -0.314607 -0.423697 19 + 9 1 0.394672 0.555265 20 + 10 1 -0.036092 -0.072401 21 + 0 2 -0.605886 -0.780928 22 + 1 2 0.451427 0.584164 23 + 2 2 0.299490 0.382416 24 + 3 2 -0.711003 -0.917415 25 + 4 2 0.305904 0.401841 26 + 5 2 0.445916 0.568754 27 + 6 2 -0.683353 -0.885920 28 + 7 2 0.142258 0.196510 29 + 8 2 0.552328 0.706494 30 + 9 2 -0.610103 -0.798130 31 + 10 2 -0.022931 -0.012142 32 + 0 3 -0.706428 -0.950683 33 + 1 3 0.535511 0.725521 34 + 2 3 0.333724 0.441300 35 + 3 3 -0.829426 -1.117636 36 + 4 3 0.384796 0.533410 37 + 5 3 0.489381 0.644694 38 + 6 3 -0.804705 -1.091462 39 + 7 3 0.215560 0.317350 40 + 8 3 0.603918 0.797883 41 + 9 3 -0.734036 -1.008255 42 + 10 3 0.044890 0.097660 43 + 0 4 0.180947 0.185689 44 + 1 4 -0.125777 -0.124398 45 + 2 4 -0.106392 -0.117678 46 + 3 4 0.212934 0.218719 47 + 4 4 -0.061810 -0.048504 48 + 5 4 -0.166256 -0.187382 49 + 6 4 0.196334 0.197741 50 + 7 4 0.010346 0.037238 51 + 8 4 -0.208002 -0.235569 52 + 9 4 0.158256 0.150792 53 + 10 4 0.083170 0.124009 54 + 0 5 0.756640 0.971233 55 + 1 5 -0.566602 -0.730366 56 + 2 5 -0.369332 -0.469329 57 + 3 5 0.887889 1.141042 58 + 4 5 -0.390367 -0.511076 59 + 5 5 -0.547221 -0.694515 60 + 6 5 0.854837 1.104101 61 + 7 5 -0.192402 -0.264360 62 + 8 5 -0.676215 -0.860878 63 + 9 5 0.766732 0.999782 64 + 10 5 0.006915 -0.014153 65 + 0 6 0.241711 0.366633 66 + 1 6 -0.196271 -0.298890 67 + 2 6 -0.095012 -0.141734 68 + 3 6 0.286161 0.434394 69 + 4 6 -0.168704 -0.260504 70 + 5 6 -0.129075 -0.191977 71 + 6 6 0.287059 0.438656 72 + 7 6 -0.138151 -0.217798 73 + 8 6 -0.155917 -0.233369 74 + 9 6 0.281339 0.434625 75 + 10 6 -0.107731 -0.174392 76 + 0 7 -0.547986 -0.642337 77 + 1 7 0.399286 0.465520 78 + 2 7 0.286411 0.340345 79 + 3 7 -0.642423 -0.753607 80 + 4 7 0.248218 0.283353 81 + 5 7 0.433229 0.517692 82 + 6 7 -0.608448 -0.713161 83 + 7 7 0.078358 0.078214 84 + 8 7 0.537214 0.644297 85 + 9 7 -0.525468 -0.613587 86 + 10 7 -0.092426 -0.129165 87 + 0 8 -0.501125 -0.648049 88 + 1 8 0.380893 0.495550 89 + 2 8 0.228150 0.290083 90 + 3 8 -0.583393 -0.755357 91 + 4 8 0.282449 0.375140 92 + 5 8 0.330276 0.418526 93 + 6 8 -0.567452 -0.739662 94 + 7 8 0.172371 0.240272 95 + 8 8 0.404468 0.514378 96 + 9 8 -0.521588 -0.688437 97 + 10 8 0.062407 0.104210 98 +#!------------------- + + +#! FIELDS idx_phi2 idx_psi2 ves1.coeffs ves1.aux_coeffs index +#! SET time 6.000000 +#! SET iteration 3 +#! SET type LinearBasisSet +#! SET ndimensions 2 +#! SET ncoeffs_total 99 +#! SET shape_phi2 11 +#! SET shape_psi2 9 + 0 0 -1.000000 -1.500000 0 + 1 0 -0.742956 -1.104413 1 + 2 0 -0.485384 -0.735964 2 + 3 0 1.165069 1.740956 3 + 4 0 -0.512250 -0.746459 4 + 5 0 -0.719253 -1.094752 5 + 6 0 1.119598 1.666707 6 + 7 0 -0.251175 -0.342026 7 + 8 0 -0.894119 -1.360291 8 + 9 0 1.006798 1.486396 9 + 10 0 0.002230 0.049642 10 + 0 1 0.503052 0.758063 11 + 1 1 -0.381323 -0.571495 12 + 2 1 -0.237769 -0.363749 13 + 3 1 0.590786 0.890220 14 + 4 1 -0.274047 -0.403298 15 + 5 1 -0.348760 -0.536150 16 + 6 1 0.573425 0.861426 17 + 7 1 -0.153681 -0.214712 18 + 8 1 -0.430518 -0.662341 19 + 9 1 0.523467 0.781057 20 + 10 1 -0.032370 -0.024925 21 + 0 2 -0.801944 -1.194059 22 + 1 2 0.594128 0.879532 23 + 2 2 0.402109 0.607346 24 + 3 2 -0.940576 -1.399722 25 + 4 2 0.394219 0.570847 26 + 5 2 0.600738 0.910383 27 + 6 2 -0.900170 -1.333804 28 + 7 2 0.169785 0.224839 29 + 8 2 0.743301 1.125247 30 + 9 2 -0.796376 -1.168924 31 + 10 2 -0.055715 -0.121283 32 + 0 3 -0.946307 -1.426064 33 + 1 3 0.713272 1.068795 34 + 2 3 0.454064 0.694745 35 + 3 3 -1.110865 -1.673744 36 + 4 3 0.502786 0.738765 37 + 5 3 0.669096 1.028527 38 + 6 3 -1.074029 -1.612679 39 + 7 3 0.266706 0.368999 40 + 8 3 0.826100 1.270464 41 + 9 3 -0.972243 -1.448656 42 + 10 3 0.029204 -0.002167 43 + 0 4 0.230687 0.330165 44 + 1 4 -0.158735 -0.224650 45 + 2 4 -0.138295 -0.202102 46 + 3 4 0.270910 0.386861 47 + 4 4 -0.073491 -0.096854 48 + 5 4 -0.216470 -0.316897 49 + 6 4 0.247068 0.348538 50 + 7 4 0.022345 0.046344 51 + 8 4 -0.269461 -0.392380 52 + 9 4 0.194155 0.265953 53 + 10 4 0.118112 0.187995 54 + 0 5 1.012794 1.525102 55 + 1 5 -0.753851 -1.128350 56 + 2 5 -0.502116 -0.767686 57 + 3 5 1.188070 1.788430 58 + 4 5 -0.508221 -0.743929 59 + 5 5 -0.747130 -1.146949 60 + 6 5 1.139235 1.708032 61 + 7 5 -0.232706 -0.313313 62 + 8 5 -0.923029 -1.416657 63 + 9 5 1.012748 1.504781 64 + 10 5 0.043648 0.117113 65 + 0 6 0.339010 0.533609 66 + 1 6 -0.272712 -0.425596 67 + 2 6 -0.137881 -0.223619 68 + 3 6 0.401588 0.632443 69 + 4 6 -0.229042 -0.349717 70 + 5 6 -0.190712 -0.313987 71 + 6 6 0.402086 0.632140 72 + 7 6 -0.180315 -0.264642 73 + 8 6 -0.232744 -0.386399 74 + 9 6 0.391784 0.612675 75 + 10 6 -0.130946 -0.177377 76 + 0 7 -0.729672 -1.093045 77 + 1 7 0.528147 0.785869 78 + 2 7 0.387303 0.589086 79 + 3 7 -0.854641 -1.279077 80 + 4 7 0.319234 0.461266 81 + 5 7 0.587514 0.896085 82 + 6 7 -0.804950 -1.197952 83 + 7 7 0.084848 0.097829 84 + 8 7 0.727057 1.106743 85 + 9 7 -0.686738 -1.009279 86 + 10 7 -0.149364 -0.263239 87 + 0 8 -0.690735 -1.069954 88 + 1 8 0.521300 0.802113 89 + 2 8 0.321557 0.508371 90 + 3 8 -0.804545 -1.246849 91 + 4 8 0.377552 0.567758 92 + 5 8 0.469438 0.747762 93 + 6 8 -0.780148 -1.205540 94 + 7 8 0.216781 0.305600 95 + 8 8 0.576833 0.921563 96 + 9 8 -0.711732 -1.092020 97 + 10 8 0.055807 0.042606 98 +#!------------------- + + +#! FIELDS idx_phi2 idx_psi2 ves1.coeffs ves1.aux_coeffs index +#! SET time 8.000000 +#! SET iteration 4 +#! SET type LinearBasisSet +#! SET ndimensions 2 +#! SET ncoeffs_total 99 +#! SET shape_phi2 11 +#! SET shape_psi2 9 + 0 0 -1.250000 -2.000000 0 + 1 0 -0.947263 -1.560187 1 + 2 0 -0.562843 -0.795219 2 + 3 0 1.439445 2.262571 3 + 4 0 -0.695407 -1.244879 4 + 5 0 -0.806492 -1.068209 5 + 6 0 1.370769 2.124282 6 + 7 0 -0.401610 -0.852914 7 + 8 0 -0.982764 -1.248701 8 + 9 0 1.220008 1.859638 9 + 10 0 -0.110496 -0.448674 10 + 0 1 0.657002 1.118852 11 + 1 1 -0.513479 -0.909947 12 + 2 1 -0.280761 -0.409736 13 + 3 1 0.762847 1.279030 14 + 4 1 -0.398508 -0.771891 15 + 5 1 -0.392142 -0.522286 16 + 6 1 0.731294 1.204900 17 + 7 1 -0.263147 -0.591545 18 + 8 1 -0.470230 -0.589364 19 + 9 1 0.658464 1.063456 20 + 10 1 -0.121379 -0.388406 21 + 0 2 -0.960791 -1.437331 22 + 1 2 0.722953 1.109427 23 + 2 2 0.460349 0.635070 24 + 3 2 -1.120672 -1.660959 25 + 4 2 0.501644 0.823918 26 + 5 2 0.674061 0.894027 27 + 6 2 -1.066028 -1.563601 28 + 7 2 0.248811 0.485892 29 + 8 2 0.823906 1.065720 30 + 9 2 -0.936422 -1.356558 31 + 10 2 -0.008742 0.132177 32 + 0 3 -1.210087 -2.001426 33 + 1 3 0.937178 1.608894 34 + 2 3 0.532118 0.766279 35 + 3 3 -1.406393 -2.292975 36 + 4 3 0.708911 1.327288 37 + 5 3 0.751643 0.999285 38 + 6 3 -1.344777 -2.157022 39 + 7 3 0.442940 0.971640 40 + 8 3 0.903924 1.137393 41 + 9 3 -1.201819 -1.890548 42 + 10 3 0.166929 0.580102 43 + 0 4 0.194303 0.085150 44 + 1 4 -0.118416 0.002541 45 + 2 4 -0.145419 -0.166789 46 + 3 4 0.233758 0.122303 47 + 4 4 -0.018313 0.147221 48 + 5 4 -0.241513 -0.316645 49 + 6 4 0.213584 0.113132 50 + 7 4 0.090003 0.292978 51 + 8 4 -0.308691 -0.426379 52 + 9 4 0.163063 0.069787 53 + 10 4 0.194497 0.423654 54 + 0 5 1.233850 1.897018 55 + 1 5 -0.935196 -1.479232 56 + 2 5 -0.579312 -0.810898 57 + 3 5 1.438054 2.188008 58 + 4 5 -0.663407 -1.128964 59 + 5 5 -0.840950 -1.122411 60 + 6 5 1.369134 2.058831 61 + 7 5 -0.351937 -0.709629 62 + 8 5 -1.023266 -1.323978 63 + 9 5 1.206939 1.789512 64 + 10 5 -0.034029 -0.267059 65 + 0 6 0.528517 1.097036 66 + 1 6 -0.442971 -0.953746 67 + 2 6 -0.177923 -0.298051 68 + 3 6 0.611488 1.241189 69 + 4 6 -0.402362 -0.922323 70 + 5 6 -0.217396 -0.297450 71 + 6 6 0.594030 1.169859 72 + 7 6 -0.347179 -0.847772 73 + 8 6 -0.244393 -0.279339 74 + 9 6 0.557343 1.054021 75 + 10 6 -0.282725 -0.738063 76 + 0 7 -0.793746 -0.985969 77 + 1 7 0.568365 0.689016 78 + 2 7 0.432689 0.568847 79 + 3 7 -0.931437 -1.161824 80 + 4 7 0.329695 0.361080 81 + 5 7 0.662107 0.885886 82 + 6 7 -0.876674 -1.091847 83 + 7 7 0.063582 -0.000216 84 + 8 7 0.822051 1.107031 85 + 9 7 -0.744671 -0.918471 86 + 10 7 -0.200706 -0.354732 87 + 0 8 -0.905578 -1.550109 88 + 1 8 0.703709 1.250939 89 + 2 8 0.382995 0.567308 90 + 3 8 -1.043588 -1.760716 91 + 4 8 0.547425 1.057042 92 + 5 8 0.533037 0.723833 93 + 6 8 -0.999415 -1.657216 94 + 7 8 0.364165 0.806318 95 + 8 8 0.636113 0.813954 96 + 9 8 -0.898577 -1.459114 97 + 10 8 0.173260 0.525617 98 +#!------------------- + + +#! FIELDS idx_phi2 idx_psi2 ves1.coeffs ves1.aux_coeffs index +#! SET time 10.000000 +#! SET iteration 5 +#! SET type LinearBasisSet +#! SET ndimensions 2 +#! SET ncoeffs_total 99 +#! SET shape_phi2 11 +#! SET shape_psi2 9 + 0 0 -1.500000 -2.500000 0 + 1 0 -1.159067 -2.006279 1 + 2 0 -0.609691 -0.797083 2 + 3 0 1.675203 2.618234 3 + 4 0 -0.867298 -1.554860 4 + 5 0 -0.836969 -0.958876 5 + 6 0 1.522384 2.128845 6 + 7 0 -0.490596 -0.846540 7 + 8 0 -1.025084 -1.194364 8 + 9 0 1.293507 1.587502 9 + 10 0 -0.104888 -0.082456 10 + 0 1 0.830740 1.525693 11 + 1 1 -0.684199 -1.367081 12 + 2 1 -0.272389 -0.238901 13 + 3 1 0.910756 1.502391 14 + 4 1 -0.554954 -1.180735 15 + 5 1 -0.337467 -0.118770 16 + 6 1 0.789751 1.023579 17 + 7 1 -0.350707 -0.700950 18 + 8 1 -0.421945 -0.228804 19 + 9 1 0.643714 0.584714 20 + 10 1 -0.114910 -0.089032 21 + 0 2 -1.032904 -1.321359 22 + 1 2 0.748004 0.848206 23 + 2 2 0.563257 0.974886 24 + 3 2 -1.249926 -1.766945 25 + 4 2 0.496483 0.475839 26 + 5 2 0.844119 1.524353 27 + 6 2 -1.244242 -1.957100 28 + 7 2 0.252175 0.265628 29 + 8 2 1.000181 1.705280 30 + 9 2 -1.116363 -1.836125 31 + 10 2 0.014340 0.106668 32 + 0 3 -1.367423 -1.996766 33 + 1 3 1.055609 1.529333 34 + 2 3 0.613120 0.937129 35 + 3 3 -1.601420 -2.381529 36 + 4 3 0.804642 1.187568 37 + 5 3 0.862747 1.307162 38 + 6 3 -1.546361 -2.352693 39 + 7 3 0.525497 0.855726 40 + 8 3 1.014212 1.455368 41 + 9 3 -1.382127 -2.103360 42 + 10 3 0.236879 0.516681 43 + 0 4 0.192973 0.187653 44 + 1 4 -0.095258 -0.002627 45 + 2 4 -0.188290 -0.359776 46 + 3 4 0.248506 0.307494 47 + 4 4 0.032878 0.237641 48 + 5 4 -0.323066 -0.649274 49 + 6 4 0.241416 0.352744 50 + 7 4 0.153765 0.408811 51 + 8 4 -0.402484 -0.777657 52 + 9 4 0.189105 0.293271 53 + 10 4 0.259048 0.517253 54 + 0 5 1.336940 1.749297 55 + 1 5 -0.988264 -1.200533 56 + 2 5 -0.688622 -1.125864 57 + 3 5 1.602194 2.258752 58 + 4 5 -0.686901 -0.780880 59 + 5 5 -1.014842 -1.710408 60 + 6 5 1.579162 2.419272 61 + 7 5 -0.381877 -0.501638 62 + 8 5 -1.202317 -1.918521 63 + 9 5 1.412657 2.235529 64 + 10 5 -0.077398 -0.250872 65 + 0 6 0.537749 0.574678 66 + 1 6 -0.429491 -0.375571 67 + 2 6 -0.227949 -0.428054 68 + 3 6 0.675454 0.931317 69 + 4 6 -0.404165 -0.411375 70 + 5 6 -0.300121 -0.631019 71 + 6 6 0.725694 1.252354 72 + 7 6 -0.424019 -0.731380 73 + 8 6 -0.309376 -0.569307 74 + 9 6 0.728054 1.410899 75 + 10 6 -0.441490 -1.076548 76 + 0 7 -0.950458 -1.577302 77 + 1 7 0.706620 1.259642 78 + 2 7 0.454486 0.541676 79 + 3 7 -1.063992 -1.594212 80 + 4 7 0.421944 0.790940 81 + 5 7 0.667598 0.689561 82 + 6 7 -0.921684 -1.101723 83 + 7 7 0.057040 0.030873 84 + 8 7 0.850114 0.962366 85 + 9 7 -0.713303 -0.587828 86 + 10 7 -0.318992 -0.792135 87 + 0 8 -1.058389 -1.669633 88 + 1 8 0.847599 1.423156 89 + 2 8 0.393661 0.436326 90 + 3 8 -1.190784 -1.779570 91 + 4 8 0.686790 1.244252 92 + 5 8 0.517928 0.457492 93 + 6 8 -1.100560 -1.505141 94 + 7 8 0.467970 0.883192 95 + 8 8 0.620398 0.557538 96 + 9 8 -0.957979 -1.195587 97 + 10 8 0.225213 0.433028 98 +#!------------------- + + +#! FIELDS idx_phi2 idx_psi2 ves1.coeffs ves1.aux_coeffs index +#! SET time 12.000000 +#! SET iteration 6 +#! SET type LinearBasisSet +#! SET ndimensions 2 +#! SET ncoeffs_total 99 +#! SET shape_phi2 11 +#! SET shape_psi2 9 + 0 0 -1.750000 -3.000000 0 + 1 0 -1.367429 -2.409238 1 + 2 0 -0.663872 -0.934779 2 + 3 0 1.920920 3.149507 3 + 4 0 -1.043370 -1.923729 4 + 5 0 -0.880854 -1.100277 5 + 6 0 1.704147 2.612962 6 + 7 0 -0.602533 -1.162218 7 + 8 0 -1.074233 -1.319975 8 + 9 0 1.410394 1.994829 9 + 10 0 -0.145352 -0.347670 10 + 0 1 1.062150 2.219201 11 + 1 1 -0.894031 -1.943188 12 + 2 1 -0.306859 -0.479208 13 + 3 1 1.139658 2.284172 14 + 4 1 -0.742114 -1.677913 15 + 5 1 -0.351313 -0.420542 16 + 6 1 0.949641 1.749092 17 + 7 1 -0.473104 -1.085085 18 + 8 1 -0.444464 -0.557058 19 + 9 1 0.737103 1.204045 20 + 10 1 -0.156222 -0.362783 21 + 0 2 -0.970226 -0.656832 22 + 1 2 0.682873 0.357219 23 + 2 2 0.580172 0.664751 24 + 3 2 -1.202039 -0.962599 25 + 4 2 0.435401 0.129991 26 + 5 2 0.876856 1.040539 27 + 6 2 -1.233032 -1.176980 28 + 7 2 0.224314 0.085009 29 + 8 2 1.015153 1.090016 30 + 9 2 -1.124744 -1.166654 31 + 10 2 0.028269 0.097912 32 + 0 3 -1.370497 -1.385869 33 + 1 3 1.074553 1.169272 34 + 2 3 0.611563 0.603778 35 + 3 3 -1.596305 -1.570729 36 + 4 3 0.847977 1.064651 37 + 5 3 0.841465 0.735058 38 + 6 3 -1.551187 -1.575317 39 + 7 3 0.599241 0.967964 40 + 8 3 0.961422 0.697468 41 + 9 3 -1.395205 -1.460592 42 + 10 3 0.338554 0.846932 43 + 0 4 0.247108 0.517786 44 + 1 4 -0.110589 -0.187245 45 + 2 4 -0.268651 -0.670456 46 + 3 4 0.324057 0.701816 47 + 4 4 0.071753 0.266127 48 + 5 4 -0.468700 -1.196874 49 + 6 4 0.324466 0.739716 50 + 7 4 0.241686 0.681290 51 + 8 4 -0.589697 -1.525762 52 + 9 4 0.268383 0.664772 53 + 10 4 0.386914 1.026241 54 + 0 5 1.450167 2.016304 55 + 1 5 -1.055413 -1.391161 56 + 2 5 -0.811935 -1.428500 57 + 3 5 1.747722 2.475365 58 + 4 5 -0.703836 -0.788507 59 + 5 5 -1.213691 -2.207939 60 + 6 5 1.749824 2.603135 61 + 7 5 -0.366123 -0.287355 62 + 8 5 -1.432911 -2.585882 63 + 9 5 1.587950 2.464416 64 + 10 5 -0.034546 0.179712 65 + 0 6 0.652183 1.224355 66 + 1 6 -0.500937 -0.858171 67 + 2 6 -0.317506 -0.765290 68 + 3 6 0.836574 1.642175 69 + 4 6 -0.454376 -0.705433 70 + 5 6 -0.437283 -1.123096 71 + 6 6 0.916866 1.872722 72 + 7 6 -0.489427 -0.816467 73 + 8 6 -0.455909 -1.188576 74 + 9 6 0.929817 1.938629 75 + 10 6 -0.525269 -0.944164 76 + 0 7 -0.898728 -0.640079 77 + 1 7 0.678093 0.535457 78 + 2 7 0.408462 0.178338 79 + 3 7 -0.972548 -0.515326 80 + 4 7 0.389067 0.224678 81 + 5 7 0.590679 0.206084 82 + 6 7 -0.789311 -0.127444 83 + 7 7 -0.010992 -0.351153 84 + 8 7 0.772361 0.383596 85 + 9 7 -0.557797 0.219732 86 + 10 7 -0.422365 -0.939233 87 + 0 8 -1.002667 -0.724058 88 + 1 8 0.817091 0.664552 89 + 2 8 0.343915 0.095187 90 + 3 8 -1.107966 -0.693877 91 + 4 8 0.673720 0.608368 92 + 5 8 0.437605 0.035992 93 + 6 8 -1.001452 -0.505911 94 + 7 8 0.455696 0.394323 95 + 8 8 0.533519 0.099125 96 + 9 8 -0.857203 -0.353322 97 + 10 8 0.207683 0.120031 98 +#!------------------- + + +#! FIELDS idx_phi2 idx_psi2 ves1.coeffs ves1.aux_coeffs index +#! SET time 14.000000 +#! SET iteration 7 +#! SET type LinearBasisSet +#! SET ndimensions 2 +#! SET ncoeffs_total 99 +#! SET shape_phi2 11 +#! SET shape_psi2 9 + 0 0 -2.000000 -3.500000 0 + 1 0 -1.596789 -2.972950 1 + 2 0 -0.642674 -0.515480 2 + 3 0 2.022539 2.632256 3 + 4 0 -1.110451 -1.512940 4 + 5 0 -0.979336 -1.570230 5 + 6 0 1.898963 3.067856 6 + 7 0 -0.701289 -1.293824 7 + 8 0 -1.153372 -1.628208 8 + 9 0 1.569823 2.526400 9 + 10 0 -0.236394 -0.782650 10 + 0 1 1.271514 2.527698 11 + 1 1 -1.109966 -2.405575 12 + 2 1 -0.215163 0.335008 13 + 3 1 1.151368 1.221628 14 + 4 1 -0.751401 -0.807128 15 + 5 1 -0.433884 -0.929311 16 + 6 1 1.101208 2.010608 17 + 7 1 -0.567912 -1.136760 18 + 8 1 -0.486975 -0.742046 19 + 9 1 0.858427 1.586374 20 + 10 1 -0.269456 -0.948861 21 + 0 2 -0.909846 -0.547566 22 + 1 2 0.579410 -0.041367 23 + 2 2 0.725433 1.596994 24 + 3 2 -1.335397 -2.135544 25 + 4 2 0.526946 1.076216 26 + 5 2 0.837464 0.601113 27 + 6 2 -1.223206 -1.164253 28 + 7 2 0.211603 0.135340 29 + 8 2 1.025022 1.084233 30 + 9 2 -1.105932 -0.993057 31 + 10 2 -0.051766 -0.531973 32 + 0 3 -1.314246 -0.976741 33 + 1 3 0.992755 0.501970 34 + 2 3 0.714694 1.333480 35 + 3 3 -1.695435 -2.290214 36 + 4 3 0.965441 1.670226 37 + 5 3 0.754148 0.230241 38 + 6 3 -1.508842 -1.254770 39 + 7 3 0.642354 0.901033 40 + 8 3 0.895496 0.499945 41 + 9 3 -1.342049 -1.023112 42 + 10 3 0.314912 0.173060 43 + 0 4 0.363346 1.060771 44 + 1 4 -0.214957 -0.841162 45 + 2 4 -0.261063 -0.215534 46 + 3 4 0.336221 0.409206 47 + 4 4 0.135481 0.517851 48 + 5 4 -0.646145 -1.710813 49 + 6 4 0.459556 1.270095 50 + 7 4 0.281360 0.519405 51 + 8 4 -0.772834 -1.871656 52 + 9 4 0.411237 1.268363 53 + 10 4 0.405325 0.515794 54 + 0 5 1.542020 2.093136 55 + 1 5 -1.124565 -1.539477 56 + 2 5 -0.868706 -1.209333 57 + 3 5 1.817751 2.237922 58 + 4 5 -0.688943 -0.599584 59 + 5 5 -1.371562 -2.318786 60 + 6 5 1.879050 2.654409 61 + 7 5 -0.356185 -0.296553 62 + 8 5 -1.601884 -2.615719 63 + 9 5 1.725115 2.548101 64 + 10 5 -0.026829 0.019474 65 + 0 6 0.679499 0.843397 66 + 1 6 -0.501069 -0.501859 67 + 2 6 -0.382230 -0.770571 68 + 3 6 0.912558 1.368463 69 + 4 6 -0.482011 -0.647821 70 + 5 6 -0.493940 -0.833880 71 + 6 6 0.991163 1.436946 72 + 7 6 -0.516325 -0.677710 73 + 8 6 -0.520199 -0.905940 74 + 9 6 1.010756 1.496393 75 + 10 6 -0.558090 -0.755018 76 + 0 7 -0.895689 -0.877453 77 + 1 7 0.715233 0.938071 78 + 2 7 0.310548 -0.276933 79 + 3 7 -0.843727 -0.070801 80 + 4 7 0.306690 -0.187572 81 + 5 7 0.582491 0.533367 82 + 6 7 -0.721277 -0.313073 83 + 7 7 -0.054380 -0.314710 84 + 8 7 0.732683 0.494619 85 + 9 7 -0.486077 -0.055757 86 + 10 7 -0.436998 -0.524794 87 + 0 8 -0.980549 -0.847838 88 + 1 8 0.855954 1.089135 89 + 2 8 0.192191 -0.718157 90 + 3 8 -0.898977 0.354962 91 + 4 8 0.547667 -0.208648 92 + 5 8 0.433357 0.407870 93 + 6 8 -0.932332 -0.517610 94 + 7 8 0.436958 0.324529 95 + 8 8 0.467641 0.072369 96 + 9 8 -0.809251 -0.521538 97 + 10 8 0.270686 0.648705 98 +#!------------------- + + +#! FIELDS idx_phi2 idx_psi2 ves1.coeffs ves1.aux_coeffs index +#! SET time 16.000000 +#! SET iteration 8 +#! SET type LinearBasisSet +#! SET ndimensions 2 +#! SET ncoeffs_total 99 +#! SET shape_phi2 11 +#! SET shape_psi2 9 + 0 0 -2.250000 -4.000000 0 + 1 0 -1.833737 -3.492372 1 + 2 0 -0.601803 -0.315710 2 + 3 0 2.111696 2.735789 3 + 4 0 -1.193405 -1.774080 4 + 5 0 -1.026312 -1.355142 5 + 6 0 2.005205 2.748901 6 + 7 0 -0.744550 -1.047378 7 + 8 0 -1.252120 -1.943358 8 + 9 0 1.710566 2.695767 9 + 10 0 -0.282749 -0.607228 10 + 0 1 1.469529 2.855633 11 + 1 1 -1.323166 -2.815572 12 + 2 1 -0.098929 0.714708 13 + 3 1 1.141585 1.073100 14 + 4 1 -0.779506 -0.976238 15 + 5 1 -0.438783 -0.473076 16 + 6 1 1.133324 1.358141 17 + 7 1 -0.573592 -0.613350 18 + 8 1 -0.550323 -0.993754 19 + 9 1 0.942338 1.529715 20 + 10 1 -0.303767 -0.543942 21 + 0 2 -0.862340 -0.529799 22 + 1 2 0.484164 -0.182556 23 + 2 2 0.891042 2.050312 24 + 3 2 -1.490551 -2.576630 25 + 4 2 0.597863 1.094283 26 + 5 2 0.872779 1.119983 27 + 6 2 -1.315053 -1.957980 28 + 7 2 0.274154 0.712013 29 + 8 2 1.026343 1.035594 30 + 9 2 -1.139657 -1.375736 31 + 10 2 -0.054410 -0.072917 32 + 0 3 -1.258869 -0.871225 33 + 1 3 0.909029 0.322942 34 + 2 3 0.818829 1.547774 35 + 3 3 -1.787974 -2.435746 36 + 4 3 1.048934 1.633380 37 + 5 3 0.717956 0.464614 38 + 6 3 -1.518183 -1.583575 39 + 7 3 0.706505 1.155560 40 + 8 3 0.837624 0.432520 41 + 9 3 -1.316303 -1.136086 42 + 10 3 0.322800 0.378017 43 + 0 4 0.474395 1.251737 44 + 1 4 -0.309813 -0.973808 45 + 2 4 -0.273707 -0.362220 46 + 3 4 0.385404 0.729680 47 + 4 4 0.161758 0.345700 48 + 5 4 -0.801357 -1.887844 49 + 6 4 0.604234 1.616981 50 + 7 4 0.285433 0.313946 51 + 8 4 -0.925462 -1.993854 52 + 9 4 0.553894 1.552494 53 + 10 4 0.399117 0.355662 54 + 0 5 1.589716 1.923589 55 + 1 5 -1.139702 -1.245656 56 + 2 5 -0.950044 -1.519412 57 + 3 5 1.898773 2.465928 58 + 4 5 -0.674521 -0.573571 59 + 5 5 -1.528670 -2.628425 60 + 6 5 2.034014 3.118759 61 + 7 5 -0.395810 -0.673186 62 + 8 5 -1.713855 -2.497655 63 + 9 5 1.849600 2.720996 64 + 10 5 -0.058119 -0.277150 65 + 0 6 0.622489 0.223414 66 + 1 6 -0.410446 0.223913 67 + 2 6 -0.466481 -1.056241 68 + 3 6 0.948404 1.199326 69 + 4 6 -0.461384 -0.316993 70 + 5 6 -0.566927 -1.077835 71 + 6 6 1.061362 1.552757 72 + 7 6 -0.574569 -0.982276 73 + 8 6 -0.517331 -0.497255 74 + 9 6 1.040418 1.248048 75 + 10 6 -0.612711 -0.995059 76 + 0 7 -0.959486 -1.406068 77 + 1 7 0.824126 1.586381 78 + 2 7 0.196565 -0.601315 79 + 3 7 -0.753147 -0.119086 80 + 4 7 0.278695 0.082737 81 + 5 7 0.532108 0.179421 82 + 6 7 -0.634794 -0.029417 83 + 7 7 -0.132175 -0.676739 84 + 8 7 0.746549 0.843608 85 + 9 7 -0.447105 -0.174304 86 + 10 7 -0.485559 -0.825488 87 + 0 8 -0.971360 -0.907037 88 + 1 8 0.907368 1.267266 89 + 2 8 0.029268 -1.111194 90 + 3 8 -0.693424 0.745444 91 + 4 8 0.450626 -0.228665 92 + 5 8 0.374528 -0.037280 93 + 6 8 -0.795269 0.164175 94 + 7 8 0.362154 -0.161471 95 + 8 8 0.423885 0.117593 96 + 9 8 -0.732559 -0.195718 97 + 10 8 0.269847 0.263976 98 +#!------------------- + + +#! FIELDS idx_phi2 idx_psi2 ves1.coeffs ves1.aux_coeffs index +#! SET time 18.000000 +#! SET iteration 9 +#! SET type LinearBasisSet +#! SET ndimensions 2 +#! SET ncoeffs_total 99 +#! SET shape_phi2 11 +#! SET shape_psi2 9 + 0 0 -2.500000 -4.500000 0 + 1 0 -2.061360 -3.882348 1 + 2 0 -0.586473 -0.463836 2 + 3 0 2.240738 3.273076 3 + 4 0 -1.299076 -2.144443 4 + 5 0 -1.081017 -1.518657 5 + 6 0 2.145814 3.270683 6 + 7 0 -0.815556 -1.383607 7 + 8 0 -1.346896 -2.105101 8 + 9 0 1.874715 3.187909 9 + 10 0 -0.351654 -0.902894 10 + 0 1 1.652483 3.116117 11 + 1 1 -1.513047 -3.032091 12 + 2 1 -0.018871 0.621600 13 + 3 1 1.168201 1.381129 14 + 4 1 -0.823926 -1.179282 15 + 5 1 -0.454618 -0.581296 16 + 6 1 1.191606 1.657857 17 + 7 1 -0.597871 -0.792108 18 + 8 1 -0.612400 -1.109021 19 + 9 1 1.038969 1.812017 20 + 10 1 -0.347083 -0.693609 21 + 0 2 -0.865100 -0.887183 22 + 1 2 0.444432 0.126577 23 + 2 2 1.030739 2.148312 24 + 3 2 -1.655982 -2.979430 25 + 4 2 0.685341 1.385169 26 + 5 2 0.912331 1.228747 27 + 6 2 -1.430111 -2.350574 28 + 7 2 0.352880 0.982688 29 + 8 2 1.039560 1.145294 30 + 9 2 -1.206850 -1.744388 31 + 10 2 -0.028387 0.179794 32 + 0 3 -1.271848 -1.375688 33 + 1 3 0.891054 0.747258 34 + 2 3 0.917352 1.705534 35 + 3 3 -1.923991 -3.012128 36 + 4 3 1.156961 2.021180 37 + 5 3 0.711779 0.662359 38 + 6 3 -1.588145 -2.147839 39 + 7 3 0.794450 1.498009 40 + 8 3 0.817439 0.655954 41 + 9 3 -1.355242 -1.666750 42 + 10 3 0.361996 0.675560 43 + 0 4 0.562824 1.270257 44 + 1 4 -0.386606 -1.000954 45 + 2 4 -0.282269 -0.350759 46 + 3 4 0.426093 0.751604 47 + 4 4 0.176593 0.295274 48 + 5 4 -0.918117 -1.852198 49 + 6 4 0.718191 1.629848 50 + 7 4 0.281244 0.247733 51 + 8 4 -1.038146 -1.939622 52 + 9 4 0.666153 1.564225 53 + 10 4 0.385283 0.274614 54 + 0 5 1.683808 2.436544 55 + 1 5 -1.200116 -1.683432 56 + 2 5 -1.030074 -1.670309 57 + 3 5 2.027111 3.053812 58 + 4 5 -0.710046 -0.994248 59 + 5 5 -1.668040 -2.782997 60 + 6 5 2.217738 3.687528 61 + 7 5 -0.468986 -1.054400 62 + 8 5 -1.817770 -2.649092 63 + 9 5 2.005618 3.253767 64 + 10 5 -0.120002 -0.615061 65 + 0 6 0.612851 0.535753 66 + 1 6 -0.368195 -0.030186 67 + 2 6 -0.544665 -1.170138 68 + 3 6 1.015900 1.555868 69 + 4 6 -0.469222 -0.531927 70 + 5 6 -0.640302 -1.227299 71 + 6 6 1.154306 1.897861 72 + 7 6 -0.638630 -1.151122 73 + 8 6 -0.535525 -0.681074 74 + 9 6 1.099717 1.574110 75 + 10 6 -0.668248 -1.112542 76 + 0 7 -1.042428 -1.705963 77 + 1 7 0.937883 1.847934 78 + 2 7 0.116179 -0.526916 79 + 3 7 -0.721999 -0.472815 80 + 4 7 0.288227 0.364483 81 + 5 7 0.499726 0.240675 82 + 6 7 -0.605360 -0.369891 83 + 7 7 -0.160216 -0.384542 84 + 8 7 0.762032 0.885894 85 + 9 7 -0.452013 -0.491274 86 + 10 7 -0.491366 -0.537823 87 + 0 8 -1.020411 -1.412824 88 + 1 8 0.993849 1.685690 89 + 2 8 -0.077857 -0.934854 90 + 3 8 -0.599055 0.155896 91 + 4 8 0.418209 0.158875 92 + 5 8 0.352270 0.174206 93 + 6 8 -0.752196 -0.407619 94 + 7 8 0.342033 0.181068 95 + 8 8 0.416145 0.354231 96 + 9 8 -0.732293 -0.730159 97 + 10 8 0.300513 0.545838 98 +#!------------------- + + +#! FIELDS idx_phi2 idx_psi2 ves1.coeffs ves1.aux_coeffs index +#! SET time 20.000000 +#! SET iteration 10 +#! SET type LinearBasisSet +#! SET ndimensions 2 +#! SET ncoeffs_total 99 +#! SET shape_phi2 11 +#! SET shape_psi2 9 + 0 0 -2.750000 -5.000000 0 + 1 0 -2.277420 -4.221962 1 + 2 0 -0.597062 -0.692359 2 + 3 0 2.397958 3.812936 3 + 4 0 -1.406611 -2.374430 4 + 5 0 -1.156973 -1.840584 5 + 6 0 2.308540 3.773073 6 + 7 0 -0.882580 -1.485796 7 + 8 0 -1.460356 -2.481501 8 + 9 0 2.048166 3.609226 9 + 10 0 -0.404957 -0.884692 10 + 0 1 1.826590 3.393546 11 + 1 1 -1.685663 -3.239206 12 + 2 1 0.031430 0.484139 13 + 3 1 1.222792 1.714115 14 + 4 1 -0.874890 -1.333569 15 + 5 1 -0.486214 -0.770576 16 + 6 1 1.269591 1.971460 17 + 7 1 -0.626119 -0.880354 18 + 8 1 -0.684179 -1.330185 19 + 9 1 1.143476 2.084041 20 + 10 1 -0.384055 -0.716808 21 + 0 2 -0.900067 -1.214768 22 + 1 2 0.436962 0.369733 23 + 2 2 1.158133 2.304681 24 + 3 2 -1.825322 -3.349388 25 + 4 2 0.770189 1.533819 26 + 5 2 0.967735 1.466373 27 + 6 2 -1.556554 -2.694542 28 + 7 2 0.420699 1.031071 29 + 8 2 1.078418 1.428144 30 + 9 2 -1.288944 -2.027792 31 + 10 2 -0.011432 0.141163 32 + 0 3 -1.334176 -1.895128 33 + 1 3 0.916079 1.141308 34 + 2 3 1.020158 1.945413 35 + 3 3 -2.092550 -3.609577 36 + 4 3 1.269570 2.283054 37 + 5 3 0.742054 1.014533 38 + 6 3 -1.700487 -2.711567 39 + 7 3 0.877209 1.622040 40 + 8 3 0.842921 1.072259 41 + 9 3 -1.435023 -2.153052 42 + 10 3 0.394452 0.686555 43 + 0 4 0.628486 1.219448 44 + 1 4 -0.443219 -0.952735 45 + 2 4 -0.289009 -0.349667 46 + 3 4 0.453227 0.697433 47 + 4 4 0.194002 0.350680 48 + 5 4 -1.011468 -1.851626 49 + 6 4 0.802111 1.557386 50 + 7 4 0.285178 0.320583 51 + 8 4 -1.128350 -1.940187 52 + 9 4 0.747220 1.476818 53 + 10 4 0.383106 0.363509 54 + 0 5 1.806677 2.912500 55 + 1 5 -1.283746 -2.036418 56 + 2 5 -1.117520 -1.904538 57 + 3 5 2.184878 3.604783 58 + 4 5 -0.761340 -1.222987 59 + 5 5 -1.812318 -3.110827 60 + 6 5 2.415480 4.195155 61 + 7 5 -0.535412 -1.133244 62 + 8 5 -1.939895 -3.039017 63 + 9 5 2.172163 3.671068 64 + 10 5 -0.163447 -0.554461 65 + 0 6 0.642616 0.910496 66 + 1 6 -0.364170 -0.327939 67 + 2 6 -0.622857 -1.326584 68 + 3 6 1.112636 1.983254 69 + 4 6 -0.498502 -0.762023 70 + 5 6 -0.720731 -1.444593 71 + 6 6 1.269213 2.303367 72 + 7 6 -0.704817 -1.300499 73 + 8 6 -0.575758 -0.937854 74 + 9 6 1.184146 1.944010 75 + 10 6 -0.720804 -1.193807 76 + 0 7 -1.128079 -1.898934 77 + 1 7 1.041591 1.974965 78 + 2 7 0.065576 -0.389844 79 + 3 7 -0.721621 -0.718218 80 + 4 7 0.301049 0.416441 81 + 5 7 0.494306 0.445526 82 + 6 7 -0.602765 -0.579410 83 + 7 7 -0.186692 -0.424975 84 + 8 7 0.797785 1.119569 85 + 9 7 -0.469897 -0.630858 86 + 10 7 -0.508662 -0.664328 87 + 0 8 -1.110365 -1.919948 88 + 1 8 1.100733 2.062697 89 + 2 8 -0.138818 -0.687468 90 + 3 8 -0.582856 -0.437066 91 + 4 8 0.419285 0.428972 92 + 5 8 0.369272 0.522296 93 + 6 8 -0.773225 -0.962482 94 + 7 8 0.340304 0.324741 95 + 8 8 0.450844 0.763131 96 + 9 8 -0.779712 -1.206487 97 + 10 8 0.325771 0.553096 98 +#!------------------- + + diff --git a/regtest/ves/rt-le-2d-legendre-scaled-welltempered/colvar.data.reference b/regtest/ves/rt-le-2d-legendre-scaled-welltempered/colvar.data.reference new file mode 100644 index 0000000000000000000000000000000000000000..0e03a95fbafdc22e1b0b6bc62eefc56ed2a17caf --- /dev/null +++ b/regtest/ves/rt-le-2d-legendre-scaled-welltempered/colvar.data.reference @@ -0,0 +1,26 @@ +#! FIELDS time phi psi ves1.bias +#! SET min_phi -pi +#! SET max_phi pi +#! SET min_psi -pi +#! SET max_psi pi + 0.000000 -1.238 0.894 0.000 + 1.000000 -1.484 1.048 0.000 + 2.000000 -1.324 0.605 0.000 + 3.000000 -1.334 0.681 9.116 + 4.000000 -1.461 1.392 6.581 + 5.000000 -1.220 0.787 12.759 + 6.000000 -1.388 1.001 14.357 + 7.000000 -1.548 1.345 14.632 + 8.000000 -1.843 1.329 8.841 + 9.000000 -2.242 2.606 -1.473 + 10.000000 -1.148 0.535 14.602 + 11.000000 -1.758 2.075 -2.451 + 12.000000 -1.319 3.100 -7.601 + 13.000000 -2.991 2.899 -1.760 + 14.000000 -1.411 0.003 2.592 + 15.000000 -2.599 2.668 1.844 + 16.000000 -1.461 0.262 10.905 + 17.000000 -1.379 1.158 27.911 + 18.000000 -1.677 0.908 24.163 + 19.000000 -1.524 1.262 28.328 + 20.000000 -1.200 0.953 26.456 diff --git a/regtest/ves/rt-le-2d-legendre-scaled-welltempered/config b/regtest/ves/rt-le-2d-legendre-scaled-welltempered/config new file mode 100644 index 0000000000000000000000000000000000000000..d9b022c5f95c12fdf3de7e32807e196863eec343 --- /dev/null +++ b/regtest/ves/rt-le-2d-legendre-scaled-welltempered/config @@ -0,0 +1,3 @@ +plumed_modules=ves +type=driver +arg="--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro --dump-forces forces --dump-forces-fmt=%10.6f " diff --git a/regtest/ves/rt-le-2d-legendre-scaled-welltempered/fes.ves1.iter-10.data.reference b/regtest/ves/rt-le-2d-legendre-scaled-welltempered/fes.ves1.iter-10.data.reference new file mode 100644 index 0000000000000000000000000000000000000000..6c05757b9a77b316f3cf9af892dd3e1491331e13 --- /dev/null +++ b/regtest/ves/rt-le-2d-legendre-scaled-welltempered/fes.ves1.iter-10.data.reference @@ -0,0 +1,10310 @@ +#! FIELDS phi2 psi2 ves1.fes +#! SET min_phi2 -pi +#! SET max_phi2 pi +#! SET nbins_phi2 101 +#! SET periodic_phi2 false +#! SET min_psi2 -pi +#! SET max_psi2 pi +#! SET nbins_psi2 101 +#! SET periodic_psi2 false + -3.141592654 -3.141592654 39.561068565 + -3.078760801 -3.141592654 42.735764234 + -3.015928947 -3.141592654 43.988087240 + -2.953097094 -3.141592654 44.008818470 + -2.890265241 -3.141592654 43.317225218 + -2.827433388 -3.141592654 42.292186423 + -2.764601535 -3.141592654 41.199118104 + -2.701769682 -3.141592654 40.213115396 + -2.638937829 -3.141592654 39.438698606 + -2.576105976 -3.141592654 38.926522965 + -2.513274123 -3.141592654 38.687385280 + -2.450442270 -3.141592654 38.703835435 + -2.387610417 -3.141592654 38.939676656 + -2.324778564 -3.141592654 39.347615532 + -2.261946711 -3.141592654 39.875301098 + -2.199114858 -3.141592654 40.469971642 + -2.136283004 -3.141592654 41.081908351 + -2.073451151 -3.141592654 41.666876490 + -2.010619298 -3.141592654 42.187717333 + -1.947787445 -3.141592654 42.615237675 + -1.884955592 -3.141592654 42.928528302 + -1.822123739 -3.141592654 43.114828305 + -1.759291886 -3.141592654 43.169038589 + -1.696460033 -3.141592654 43.092975245 + -1.633628180 -3.141592654 42.894441686 + -1.570796327 -3.141592654 42.586187511 + -1.507964474 -3.141592654 42.184811941 + -1.445132621 -3.141592654 41.709660333 + -1.382300768 -3.141592654 41.181753744 + -1.319468915 -3.141592654 40.622783667 + -1.256637061 -3.141592654 40.054196972 + -1.193805208 -3.141592654 39.496389630 + -1.130973355 -3.141592654 38.968022059 + -1.068141502 -3.141592654 38.485463766 + -1.005309649 -3.141592654 38.062370412 + -0.942477796 -3.141592654 37.709392500 + -0.879645943 -3.141592654 37.434011420 + -0.816814090 -3.141592654 37.240495730 + -0.753982237 -3.141592654 37.129968129 + -0.691150384 -3.141592654 37.100571651 + -0.628318531 -3.141592654 37.147722108 + -0.565486678 -3.141592654 37.264432735 + -0.502654825 -3.141592654 37.441696297 + -0.439822972 -3.141592654 37.668909557 + -0.376991118 -3.141592654 37.934325030 + -0.314159265 -3.141592654 38.225515216 + -0.251327412 -3.141592654 38.529835103 + -0.188495559 -3.141592654 38.834869536 + -0.125663706 -3.141592654 39.128853106 + -0.062831853 -3.141592654 39.401051458 + 0.000000000 -3.141592654 39.642094326 + 0.062831853 -3.141592654 39.844252148 + 0.125663706 -3.141592654 40.001649798 + 0.188495559 -3.141592654 40.110412727 + 0.251327412 -3.141592654 40.168742591 + 0.314159265 -3.141592654 40.176921345 + 0.376991118 -3.141592654 40.137244587 + 0.439822972 -3.141592654 40.053886805 + 0.502654825 -3.141592654 39.932702947 + 0.565486678 -3.141592654 39.780972456 + 0.628318531 -3.141592654 39.607093511 + 0.691150384 -3.141592654 39.420236707 + 0.753982237 -3.141592654 39.229968721 + 0.816814090 -3.141592654 39.045857649 + 0.879645943 -3.141592654 38.877072630 + 0.942477796 -3.141592654 38.731991080 + 1.005309649 -3.141592654 38.617827249 + 1.068141502 -3.141592654 38.540295986 + 1.130973355 -3.141592654 38.503325384 + 1.193805208 -3.141592654 38.508831471 + 1.256637061 -3.141592654 38.556567176 + 1.319468915 -3.141592654 38.644056534 + 1.382300768 -3.141592654 38.766623321 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FIELDS idx_phi2 idx_psi2 ves1.gradient index +#! SET time 2.000000 +#! SET iteration 1 +#! SET type LinearBasisSet +#! SET ndimensions 2 +#! SET ncoeffs_total 99 +#! SET shape_phi2 11 +#! SET shape_psi2 9 + 0 0 0.500000 0 + 1 0 0.371787 1 + 2 0 0.248283 2 + 3 0 -0.585684 3 + 4 0 0.249925 4 + 5 0 0.368584 5 + 6 0 -0.558103 6 + 7 0 0.112249 7 + 8 0 0.455963 8 + 9 0 -0.493916 9 + 10 0 -0.020285 10 + 0 1 -0.234119 11 + 1 1 0.175496 12 + 2 1 0.113731 13 + 3 1 -0.274164 14 + 4 1 0.121122 15 + 5 1 0.167593 16 + 6 1 -0.262764 17 + 7 1 0.060252 18 + 8 1 0.205517 19 + 9 1 -0.234078 20 + 10 1 -0.000216 21 + 0 2 0.430844 22 + 1 2 -0.318689 23 + 2 2 -0.216564 24 + 3 2 0.504592 25 + 4 2 -0.209968 26 + 5 2 -0.323079 27 + 6 2 0.480786 28 + 7 2 -0.088005 29 + 8 2 -0.398163 30 + 9 2 0.422075 31 + 10 2 0.033721 32 + 0 3 0.462174 33 + 1 3 -0.345501 34 + 2 3 -0.226147 35 + 3 3 0.541215 36 + 4 3 -0.236182 37 + 5 3 -0.334067 38 + 6 3 0.517947 39 + 7 3 -0.113770 40 + 8 3 -0.409954 41 + 9 3 0.459818 42 + 10 3 0.007880 43 + 0 4 -0.176205 44 + 1 4 0.127156 45 + 2 4 0.095106 46 + 3 4 -0.207150 47 + 4 4 0.075115 48 + 5 4 0.145130 49 + 6 4 -0.194927 50 + 7 4 0.016546 51 + 8 4 0.180435 52 + 9 4 -0.165721 53 + 10 4 -0.042331 54 + 0 5 -0.542047 55 + 1 5 0.402837 56 + 2 5 0.269334 57 + 3 5 -0.634736 58 + 4 5 0.269658 59 + 5 5 0.399927 60 + 6 5 -0.605572 61 + 7 5 0.120445 62 + 8 5 0.491552 63 + 9 5 -0.533681 64 + 10 5 -0.027982 65 + 0 6 -0.116788 66 + 1 6 0.093651 67 + 2 6 0.048290 68 + 3 6 -0.137927 69 + 4 6 0.076904 70 + 5 6 0.066172 71 + 6 6 -0.135463 72 + 7 6 0.058504 73 + 8 6 0.078465 74 + 9 6 -0.128052 75 + 10 6 0.041069 76 + 0 7 0.453635 77 + 1 7 -0.333053 78 + 2 7 -0.232477 79 + 3 7 0.531239 80 + 4 7 -0.213082 81 + 5 7 -0.348765 82 + 6 7 0.503736 83 + 7 7 -0.078501 84 + 8 7 -0.430132 85 + 9 7 0.437349 86 + 10 7 0.055688 87 + 0 8 0.354201 88 + 1 8 -0.266236 89 + 2 8 -0.166217 90 + 3 8 0.411429 91 + 4 8 -0.189759 92 + 5 8 -0.242026 93 + 6 8 0.395243 94 + 7 8 -0.104471 95 + 8 8 -0.294557 96 + 9 8 0.354740 97 + 10 8 -0.020605 98 +#!------------------- + + +#! FIELDS idx_phi2 idx_psi2 ves1.gradient index +#! SET time 4.000000 +#! SET iteration 2 +#! SET type LinearBasisSet +#! SET ndimensions 2 +#! SET ncoeffs_total 99 +#! SET shape_phi2 11 +#! 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FIELDS idx_phi2 idx_psi2 ves1.gradient index +#! SET time 6.000000 +#! SET iteration 3 +#! SET type LinearBasisSet +#! SET ndimensions 2 +#! SET ncoeffs_total 99 +#! SET shape_phi2 11 +#! 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FIELDS idx_phi2 idx_psi2 ves1.gradient index +#! SET time 8.000000 +#! SET iteration 4 +#! SET type LinearBasisSet +#! SET ndimensions 2 +#! SET ncoeffs_total 99 +#! SET shape_phi2 11 +#! 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FIELDS idx_phi2 idx_psi2 ves1.gradient index +#! SET time 10.000000 +#! SET iteration 5 +#! SET type LinearBasisSet +#! SET ndimensions 2 +#! SET ncoeffs_total 99 +#! SET shape_phi2 11 +#! SET shape_psi2 9 + 0 0 0.500000 0 + 1 0 0.451682 1 + 2 0 0.011121 2 + 3 0 -0.365778 3 + 4 0 0.325339 4 + 5 0 -0.074582 5 + 6 0 -0.047306 6 + 7 0 0.000524 7 + 8 0 -0.017349 8 + 9 0 0.222208 9 + 10 0 -0.365972 10 + 0 1 -0.421927 11 + 1 1 0.482234 12 + 2 1 -0.167295 13 + 3 1 -0.224384 14 + 4 1 0.435293 15 + 5 1 -0.388644 16 + 6 1 0.165792 17 + 7 1 0.113338 18 + 8 1 -0.347988 19 + 9 1 0.438389 20 + 10 1 -0.296161 21 + 0 2 -0.057624 22 + 1 2 0.217815 23 + 2 2 -0.339817 24 + 3 2 0.143261 25 + 4 2 0.328072 26 + 5 2 -0.631544 27 + 6 2 0.393905 28 + 7 2 0.220210 29 + 8 2 -0.639861 30 + 9 2 0.491200 31 + 10 2 0.016325 32 + 0 3 0.020496 33 + 1 3 0.062577 34 + 2 3 -0.170974 35 + 3 3 0.107838 36 + 4 3 0.132721 37 + 5 3 -0.307889 38 + 6 3 0.197234 39 + 7 3 0.115883 40 + 8 3 -0.318157 41 + 9 3 0.214561 42 + 10 3 0.056069 43 + 0 4 -0.098488 44 + 1 4 0.002079 45 + 2 4 0.193037 46 + 3 4 -0.181905 47 + 4 4 -0.091906 48 + 5 4 0.332820 49 + 6 4 -0.239043 50 + 7 4 -0.115937 51 + 8 4 0.351923 52 + 9 4 -0.223441 53 + 10 4 -0.098529 54 + 0 5 0.076695 55 + 1 5 -0.224098 56 + 2 5 0.314988 57 + 3 5 -0.114575 58 + 4 5 -0.321509 59 + 5 5 0.589910 60 + 6 5 -0.360673 61 + 7 5 -0.207870 62 + 8 5 0.595183 63 + 9 5 -0.461967 64 + 10 5 -0.003008 65 + 0 6 0.508216 66 + 1 6 -0.548102 67 + 2 6 0.134467 68 + 3 6 0.309781 69 + 4 6 -0.472296 70 + 5 6 0.345313 71 + 6 6 -0.109248 72 + 7 6 -0.108525 73 + 8 6 0.294845 74 + 9 6 -0.415294 75 + 10 6 0.342110 76 + 0 7 0.591600 77 + 1 7 -0.573346 78 + 2 7 0.019358 79 + 3 7 0.434922 80 + 4 7 -0.431476 81 + 5 7 0.152074 82 + 6 7 0.027039 83 + 7 7 -0.029658 84 + 8 7 0.086761 85 + 9 7 -0.309035 86 + 10 7 0.437407 87 + 0 8 0.130570 88 + 1 8 -0.184457 89 + 2 8 0.130490 90 + 3 8 0.022390 91 + 4 8 -0.196571 92 + 5 8 0.263590 93 + 6 8 -0.150457 94 + 7 8 -0.077477 95 + 8 8 0.254357 96 + 9 8 -0.253616 97 + 10 8 0.089818 98 +#!------------------- + + +#! FIELDS idx_phi2 idx_psi2 ves1.gradient index +#! SET time 12.000000 +#! SET iteration 6 +#! SET type LinearBasisSet +#! SET ndimensions 2 +#! SET ncoeffs_total 99 +#! SET shape_phi2 11 +#! SET shape_psi2 9 + 0 0 0.500000 0 + 1 0 0.404205 1 + 2 0 0.138687 2 + 3 0 -0.531585 3 + 4 0 0.376403 4 + 5 0 0.144316 5 + 6 0 -0.484741 6 + 7 0 0.325790 7 + 8 0 0.134284 8 + 9 0 -0.407788 9 + 10 0 0.264072 10 + 0 1 -0.699064 11 + 1 1 0.576412 12 + 2 1 0.239738 13 + 3 1 -0.791175 14 + 4 1 0.501140 15 + 5 1 0.288231 16 + 6 1 -0.729910 17 + 7 1 0.395578 18 + 8 1 0.304685 19 + 9 1 -0.618285 20 + 10 1 0.271796 21 + 0 2 -0.641063 22 + 1 2 0.487212 23 + 2 2 0.297460 24 + 3 2 -0.743920 25 + 4 2 0.346022 26 + 5 2 0.429382 27 + 6 2 -0.701814 28 + 7 2 0.180613 29 + 8 2 0.520586 30 + 9 2 -0.607327 31 + 10 2 0.007162 32 + 0 3 -0.454162 33 + 1 3 0.287929 34 + 2 3 0.318915 35 + 3 3 -0.553601 36 + 4 3 0.088641 37 + 5 3 0.534484 38 + 6 3 -0.544345 39 + 7 3 -0.123906 40 + 8 3 0.706149 41 + 9 3 -0.488919 42 + 10 3 -0.331536 43 + 0 4 -0.328109 44 + 1 4 0.161676 45 + 2 4 0.319888 46 + 3 4 -0.423425 47 + 4 4 -0.063203 48 + 5 4 0.576492 49 + 6 4 -0.434237 50 + 7 4 -0.295422 51 + 8 4 0.789597 52 + 9 4 -0.403582 53 + 10 4 -0.516823 54 + 0 5 -0.405052 55 + 1 5 0.235132 56 + 2 5 0.326649 57 + 3 5 -0.505327 58 + 4 5 0.019929 59 + 5 5 0.566667 60 + 6 5 -0.505455 61 + 7 5 -0.207270 62 + 8 5 0.762681 63 + 9 5 -0.459883 64 + 10 5 -0.428457 65 + 0 6 -0.656192 66 + 1 6 0.477582 67 + 2 6 0.347096 68 + 3 6 -0.773392 69 + 4 6 0.294313 70 + 5 6 0.530132 71 + 6 6 -0.737718 72 + 7 6 0.086033 73 + 8 6 0.666493 74 + 9 6 -0.644140 75 + 10 6 -0.128274 76 + 0 7 -0.898545 77 + 1 7 0.712893 78 + 2 7 0.359766 79 + 3 7 -1.027884 80 + 4 7 0.566233 81 + 5 7 0.480759 82 + 6 7 -0.956917 83 + 7 7 0.382483 84 + 8 7 0.553606 85 + 9 7 -0.817604 86 + 10 7 0.181137 87 + 0 8 -0.927873 88 + 1 8 0.755425 89 + 2 8 0.339704 90 + 3 8 -1.056241 91 + 4 8 0.633987 92 + 5 8 0.428326 93 + 6 8 -0.977364 94 + 7 8 0.473224 95 + 8 8 0.471920 96 + 9 8 -0.830953 97 + 10 8 0.291391 98 +#!------------------- + + +#! FIELDS idx_phi2 idx_psi2 ves1.gradient index +#! SET time 14.000000 +#! SET iteration 7 +#! SET type LinearBasisSet +#! SET ndimensions 2 +#! SET ncoeffs_total 99 +#! SET shape_phi2 11 +#! SET shape_psi2 9 + 0 0 0.500000 0 + 1 0 0.583518 1 + 2 0 -0.381374 2 + 3 0 0.218866 3 + 4 0 -0.291778 4 + 5 0 0.472403 5 + 6 0 -0.458863 6 + 7 0 0.132644 7 + 8 0 0.308875 8 + 9 0 -0.531652 9 + 10 0 0.443993 10 + 0 1 -0.382420 11 + 1 1 0.644859 12 + 2 1 -0.773425 13 + 3 1 0.789288 14 + 4 1 -0.695068 15 + 5 1 0.516346 16 + 6 1 -0.291588 17 + 7 1 0.052536 18 + 8 1 0.186682 19 + 9 1 -0.416607 20 + 10 1 0.617959 21 + 0 2 -0.173329 22 + 1 2 0.512496 23 + 2 2 -0.949435 24 + 3 2 1.148170 25 + 4 2 -0.905977 26 + 5 2 0.402752 27 + 6 2 -0.022661 28 + 7 2 -0.048477 29 + 8 2 0.000050 30 + 9 2 -0.163210 31 + 10 2 0.614751 32 + 0 3 -0.408215 33 + 1 3 0.652052 34 + 2 3 -0.728004 35 + 3 3 0.713872 36 + 4 3 -0.643036 37 + 5 3 0.515599 38 + 6 3 -0.319701 39 + 7 3 0.066443 40 + 8 3 0.201228 41 + 9 3 -0.433019 42 + 10 3 0.601392 43 + 0 4 -0.543011 44 + 1 4 0.655394 45 + 2 4 -0.390006 46 + 3 4 0.184339 47 + 4 4 -0.282318 48 + 5 4 0.522114 49 + 6 4 -0.533166 50 + 7 4 0.160790 51 + 8 4 0.349530 52 + 9 4 -0.603815 53 + 10 4 0.478905 54 + 0 5 -0.079171 55 + 1 5 0.152142 56 + 2 5 -0.209438 57 + 3 5 0.225752 58 + 4 5 -0.187859 59 + 5 5 0.117973 60 + 6 5 -0.053321 61 + 7 5 0.009191 62 + 8 5 0.030940 63 + 9 5 -0.087837 64 + 10 5 0.158054 65 + 0 6 0.371334 66 + 1 6 -0.355089 67 + 2 6 0.018567 68 + 3 6 0.198796 69 + 4 6 -0.048336 70 + 5 6 -0.287459 71 + 6 6 0.406830 72 + 7 6 -0.137253 73 + 8 6 -0.271981 74 + 9 6 0.418845 75 + 10 6 -0.188591 76 + 0 7 0.231272 77 + 1 7 -0.393387 78 + 2 7 0.475718 79 + 3 7 -0.485719 80 + 4 7 0.423858 81 + 5 7 -0.311631 82 + 6 7 0.176502 83 + 7 7 -0.036271 84 + 8 7 -0.108882 85 + 9 7 0.254431 86 + 10 7 -0.384638 87 + 0 8 0.075825 88 + 1 8 -0.381941 89 + 2 8 0.848462 90 + 3 8 -1.073730 91 + 4 8 0.822735 92 + 5 8 -0.299802 93 + 6 8 -0.064839 94 + 7 8 0.070540 95 + 8 8 0.055922 96 + 9 8 0.062520 97 + 10 8 -0.514201 98 +#!------------------- + + +#! FIELDS idx_phi2 idx_psi2 ves1.gradient index +#! SET time 16.000000 +#! SET iteration 8 +#! SET type LinearBasisSet +#! SET ndimensions 2 +#! SET ncoeffs_total 99 +#! SET shape_phi2 11 +#! SET shape_psi2 9 + 0 0 0.500000 0 + 1 0 0.533012 1 + 2 0 -0.207638 2 + 3 0 -0.144808 3 + 4 0 0.261869 4 + 5 0 -0.171990 5 + 6 0 0.106771 6 + 7 0 -0.194544 7 + 8 0 0.315154 8 + 9 0 -0.217149 9 + 10 0 -0.146430 10 + 0 1 -0.383325 11 + 1 1 0.538802 12 + 2 1 -0.423883 13 + 3 1 0.147250 14 + 4 1 0.169495 15 + 5 1 -0.416403 16 + 6 1 0.524289 17 + 7 1 -0.466574 18 + 8 1 0.256496 19 + 9 1 0.052146 20 + 10 1 -0.363315 21 + 0 2 -0.069887 22 + 1 2 0.258557 23 + 2 2 -0.479918 24 + 3 2 0.450607 25 + 4 2 -0.041783 26 + 5 2 -0.513830 27 + 6 2 0.793132 28 + 7 2 -0.574476 29 + 8 2 0.044910 30 + 9 2 0.379761 31 + 10 2 -0.450348 32 + 0 3 -0.114129 33 + 1 3 0.197961 34 + 2 3 -0.221355 35 + 3 3 0.145605 36 + 4 3 0.032127 37 + 5 3 -0.229381 38 + 6 3 0.326300 39 + 7 3 -0.257716 40 + 8 3 0.071814 41 + 9 3 0.112517 42 + 10 3 -0.203871 43 + 0 4 -0.216459 44 + 1 4 0.150729 45 + 2 4 0.146630 46 + 3 4 -0.322943 47 + 4 4 0.166097 48 + 5 4 0.180891 49 + 6 4 -0.367754 50 + 7 4 0.204570 51 + 8 4 0.140133 52 + 9 4 -0.315661 53 + 10 4 0.159895 54 + 0 5 0.140222 55 + 1 5 -0.261132 56 + 2 5 0.317431 57 + 3 5 -0.228244 58 + 4 5 -0.027287 59 + 5 5 0.326389 60 + 6 5 -0.477617 61 + 7 5 0.375262 62 + 8 5 -0.094580 63 + 9 5 -0.175981 64 + 10 5 0.295962 65 + 0 6 0.618995 66 + 1 6 -0.725738 67 + 2 6 0.328371 68 + 3 6 0.131545 69 + 4 6 -0.330817 70 + 5 6 0.285868 71 + 6 6 -0.239790 72 + 7 6 0.328709 73 + 8 6 -0.407784 74 + 9 6 0.221996 75 + 10 6 0.257953 76 + 0 7 0.528286 77 + 1 7 -0.663165 78 + 2 7 0.385698 79 + 3 7 0.005691 80 + 4 7 -0.269900 81 + 5 7 0.359470 82 + 6 7 -0.378941 83 + 7 7 0.397850 84 + 8 7 -0.347225 85 + 9 7 0.104925 86 + 10 7 0.308060 87 + 0 8 0.046423 88 + 1 8 -0.208295 89 + 2 8 0.414307 90 + 3 8 -0.398274 91 + 4 8 0.041433 92 + 5 8 0.445583 93 + 6 8 -0.685871 94 + 7 8 0.488553 95 + 8 8 -0.028584 96 + 9 8 -0.330144 97 + 10 8 0.379343 98 +#!------------------- + + +#! FIELDS idx_phi2 idx_psi2 ves1.gradient index +#! SET time 18.000000 +#! SET iteration 9 +#! SET type LinearBasisSet +#! SET ndimensions 2 +#! SET ncoeffs_total 99 +#! SET shape_phi2 11 +#! SET shape_psi2 9 + 0 0 0.500000 0 + 1 0 0.391097 1 + 2 0 0.147440 2 + 3 0 -0.537364 3 + 4 0 0.373435 4 + 5 0 0.167142 5 + 6 0 -0.522022 6 + 7 0 0.340667 7 + 8 0 0.178699 8 + 9 0 -0.492508 9 + 10 0 0.304949 10 + 0 1 -0.261142 11 + 1 1 0.216538 12 + 2 1 0.092123 13 + 3 1 -0.307961 14 + 4 1 0.203160 15 + 5 1 0.108378 16 + 6 1 -0.299983 17 + 7 1 0.178872 18 + 8 1 0.119502 19 + 9 1 -0.282966 20 + 10 1 0.151320 21 + 0 2 0.357128 22 + 1 2 -0.307906 23 + 2 2 -0.098907 24 + 3 2 0.403399 25 + 4 2 -0.293781 26 + 5 2 -0.109926 27 + 6 2 0.392788 28 + 7 2 -0.276012 29 + 8 2 -0.109805 30 + 9 2 0.368701 31 + 10 2 -0.252327 32 + 0 3 0.504261 33 + 1 3 -0.424275 34 + 2 3 -0.160309 35 + 3 3 0.577318 36 + 4 3 -0.389843 37 + 5 3 -0.194116 38 + 6 3 0.564393 39 + 7 3 -0.348096 40 + 8 3 -0.211045 41 + 9 3 0.530313 42 + 10 3 -0.299051 43 + 0 4 -0.022250 44 + 1 4 0.029527 45 + 2 4 -0.011430 46 + 3 4 -0.024063 47 + 4 4 0.049793 48 + 5 4 -0.035235 49 + 6 4 -0.018723 50 + 7 4 0.066125 51 + 8 4 -0.053884 52 + 9 4 -0.016753 53 + 10 4 0.081166 54 + 0 5 -0.513101 55 + 1 5 0.437998 56 + 2 5 0.152125 57 + 3 5 -0.587965 58 + 4 5 0.419761 59 + 5 5 0.166939 60 + 6 5 -0.568785 61 + 7 5 0.387119 62 + 8 5 0.171862 63 + 9 5 -0.532772 64 + 10 5 0.346329 65 + 0 6 -0.309602 66 + 1 6 0.252319 67 + 2 6 0.115873 68 + 3 6 -0.359163 69 + 4 6 0.214887 70 + 5 6 0.154410 71 + 6 6 -0.350393 72 + 7 6 0.169006 73 + 8 6 0.183460 74 + 9 6 -0.328079 75 + 10 6 0.118795 76 + 0 7 0.303634 77 + 1 7 -0.268249 78 + 2 7 -0.074394 79 + 3 7 0.347655 80 + 4 7 -0.278999 81 + 5 7 -0.060859 82 + 6 7 0.335533 83 + 7 7 -0.281218 84 + 8 7 -0.042687 85 + 9 7 0.315098 86 + 10 7 -0.278498 87 + 0 8 0.505690 88 + 1 8 -0.418436 89 + 2 8 -0.171750 90 + 3 8 0.584997 91 + 4 8 -0.386143 92 + 5 8 -0.205162 93 + 6 8 0.568106 94 + 7 8 -0.337421 95 + 8 8 -0.226861 96 + 9 8 0.532473 97 + 10 8 -0.281726 98 +#!------------------- + + +#! FIELDS idx_phi2 idx_psi2 ves1.gradient index +#! SET time 20.000000 +#! SET iteration 10 +#! SET type LinearBasisSet +#! SET ndimensions 2 +#! SET ncoeffs_total 99 +#! SET shape_phi2 11 +#! SET shape_psi2 9 + 0 0 0.500000 0 + 1 0 0.341074 1 + 2 0 0.228245 2 + 3 0 -0.539874 3 + 4 0 0.236614 4 + 5 0 0.325435 5 + 6 0 -0.503670 6 + 7 0 0.115674 7 + 8 0 0.385241 8 + 9 0 -0.431276 9 + 10 0 0.006941 10 + 0 1 -0.278496 11 + 1 1 0.209258 12 + 2 1 0.137295 13 + 3 1 -0.333224 14 + 4 1 0.155930 15 + 5 1 0.189444 16 + 6 1 -0.314761 17 + 7 1 0.090230 18 + 8 1 0.222129 19 + 9 1 -0.276743 20 + 10 1 0.029139 21 + 0 2 0.327615 22 + 1 2 -0.243136 23 + 2 2 -0.159230 24 + 3 2 0.372098 25 + 4 2 -0.149904 26 + 5 2 -0.240044 27 + 6 2 0.344220 28 + 7 2 -0.054339 29 + 8 2 -0.284009 30 + 9 2 0.283776 31 + 10 2 0.034113 32 + 0 3 0.519496 33 + 1 3 -0.393715 34 + 2 3 -0.241193 35 + 3 3 0.598482 36 + 4 3 -0.272080 37 + 5 3 -0.351843 38 + 6 3 0.565875 39 + 7 3 -0.145402 40 + 8 3 -0.414716 41 + 9 3 0.490532 42 + 10 3 -0.028125 43 + 0 4 0.045442 44 + 1 4 -0.045420 45 + 2 4 -0.000992 46 + 3 4 0.050838 47 + 4 4 -0.055721 48 + 5 4 0.002082 49 + 6 4 0.063926 50 + 7 4 -0.072812 51 + 8 4 0.004085 52 + 9 4 0.080624 53 + 10 4 -0.088862 54 + 0 5 -0.477171 55 + 1 5 0.352987 56 + 2 5 0.237151 57 + 3 5 -0.552857 58 + 4 5 0.230102 59 + 5 5 0.343525 60 + 6 5 -0.507751 61 + 7 5 0.091366 62 + 8 5 0.406753 63 + 9 5 -0.420600 64 + 10 5 -0.037426 65 + 0 6 -0.374111 66 + 1 6 0.295015 67 + 2 6 0.156472 68 + 3 6 -0.433659 69 + 4 6 0.230932 70 + 5 6 0.217325 71 + 6 6 -0.416980 72 + 7 6 0.159850 73 + 8 6 0.256796 74 + 9 6 -0.380753 75 + 10 6 0.093720 76 + 0 7 0.203854 77 + 1 7 -0.133391 78 + 2 7 -0.132705 79 + 3 7 0.240036 80 + 4 7 -0.052013 81 + 5 7 -0.200618 82 + 6 7 0.205921 83 + 7 7 0.040713 84 + 8 7 -0.236520 85 + 9 7 0.139833 86 + 10 7 0.126902 87 + 0 8 0.507205 88 + 1 8 -0.378138 89 + 2 8 -0.245802 90 + 3 8 0.592647 91 + 4 8 -0.267491 92 + 5 8 -0.346832 93 + 6 8 0.553970 94 + 7 8 -0.139275 95 + 8 8 -0.408259 96 + 9 8 0.476304 97 + 10 8 -0.019598 98 +#!------------------- + + diff --git a/regtest/ves/rt-le-2d-legendre-scaled-welltempered/hessian.data.reference b/regtest/ves/rt-le-2d-legendre-scaled-welltempered/hessian.data.reference new file mode 100644 index 0000000000000000000000000000000000000000..035ea73deafbb0ab8b14cacbd7ae64ac620140f0 --- /dev/null +++ b/regtest/ves/rt-le-2d-legendre-scaled-welltempered/hessian.data.reference @@ -0,0 +1,1110 @@ +#! FIELDS idx_phi2 idx_psi2 ves1.hessian index +#! SET time 2.000000 +#! SET iteration 1 +#! SET type LinearBasisSet +#! SET ndimensions 2 +#! SET ncoeffs_total 99 +#! SET shape_phi2 11 +#! SET shape_psi2 9 +#! SET diagonal_matrix 1 + 0 0 0.000000 0 + 1 0 0.000316 1 + 2 0 0.000898 2 + 3 0 0.000008 3 + 4 0 0.003112 4 + 5 0 0.003254 5 + 6 0 0.000467 6 + 7 0 0.009601 7 + 8 0 0.004970 8 + 9 0 0.003123 9 + 10 0 0.019028 10 + 0 1 0.001026 11 + 1 1 0.000887 12 + 2 1 0.000251 13 + 3 1 0.001407 14 + 4 1 0.001634 15 + 5 1 0.000726 16 + 6 1 0.001673 17 + 7 1 0.003225 18 + 8 1 0.001006 19 + 9 1 0.002583 20 + 10 1 0.005428 21 + 0 2 0.001046 22 + 1 2 0.000405 23 + 2 2 0.001251 24 + 3 2 0.001474 25 + 4 2 0.001438 26 + 5 2 0.003898 27 + 6 2 0.001282 28 + 7 2 0.005428 29 + 8 2 0.006162 30 + 9 2 0.002041 31 + 10 2 0.012052 32 + 0 3 0.002316 33 + 1 3 0.002175 34 + 2 3 0.000874 35 + 3 3 0.003144 36 + 4 3 0.005040 37 + 5 3 0.002763 38 + 6 3 0.003910 39 + 7 3 0.011255 40 + 8 3 0.003877 41 + 9 3 0.007060 42 + 10 3 0.019954 43 + 0 4 0.008097 44 + 1 4 0.004312 45 + 2 4 0.002238 46 + 3 4 0.011250 47 + 4 4 0.001754 48 + 5 4 0.005235 49 + 6 4 0.010394 50 + 7 4 0.000358 51 + 8 4 0.008319 52 + 9 4 0.008227 53 + 10 4 0.000559 54 + 0 5 0.000407 55 + 1 5 0.000537 56 + 2 5 0.001308 57 + 3 5 0.000466 58 + 4 5 0.003821 59 + 5 5 0.004452 60 + 6 5 0.000681 61 + 7 5 0.011940 62 + 8 5 0.006550 63 + 9 5 0.003559 64 + 10 5 0.023909 65 + 0 6 0.018830 66 + 1 6 0.011448 67 + 2 6 0.003848 68 + 3 6 0.026050 69 + 4 6 0.007594 70 + 5 6 0.008234 71 + 6 6 0.025470 72 + 7 6 0.005348 73 + 8 6 0.012547 74 + 9 6 0.023310 75 + 10 6 0.005165 76 + 0 7 0.004109 77 + 1 7 0.001534 78 + 2 7 0.002617 79 + 3 7 0.005643 80 + 4 7 0.000969 81 + 5 7 0.007307 82 + 6 7 0.004371 83 + 7 7 0.004432 84 + 8 7 0.011432 85 + 9 7 0.003170 86 + 10 7 0.011830 87 + 0 8 0.019675 88 + 1 8 0.012494 89 + 2 8 0.004286 90 + 3 8 0.027042 91 + 4 8 0.010788 92 + 5 8 0.009674 93 + 6 8 0.026727 94 + 7 8 0.013024 95 + 8 8 0.014161 96 + 9 8 0.026581 97 + 10 8 0.018950 98 +#!------------------- + + +#! FIELDS idx_phi2 idx_psi2 ves1.hessian index +#! SET time 4.000000 +#! SET iteration 2 +#! SET type LinearBasisSet +#! SET ndimensions 2 +#! SET ncoeffs_total 99 +#! SET shape_phi2 11 +#! SET shape_psi2 9 +#! SET diagonal_matrix 1 + 0 0 0.000000 0 + 1 0 0.000123 1 + 2 0 0.000367 2 + 3 0 0.000000 3 + 4 0 0.001190 4 + 5 0 0.001427 5 + 6 0 0.000090 6 + 7 0 0.003742 7 + 8 0 0.002464 8 + 9 0 0.000766 9 + 10 0 0.007813 10 + 0 1 0.003853 11 + 1 1 0.002936 12 + 2 1 0.000295 13 + 3 1 0.005382 14 + 4 1 0.003144 15 + 5 1 0.000376 16 + 6 1 0.006063 17 + 7 1 0.003401 18 + 8 1 0.000524 19 + 9 1 0.007110 20 + 10 1 0.003641 21 + 0 2 0.006290 22 + 1 2 0.002833 23 + 2 2 0.002451 24 + 3 2 0.008719 25 + 4 2 0.000482 26 + 5 2 0.006266 27 + 6 2 0.007364 28 + 7 2 0.000184 29 + 8 2 0.010146 30 + 9 2 0.004609 31 + 10 2 0.002519 32 + 0 3 0.003818 33 + 1 3 0.003433 34 + 2 3 0.000082 35 + 3 3 0.005348 36 + 4 3 0.004938 37 + 5 3 0.000012 38 + 6 3 0.006641 39 + 7 3 0.007003 40 + 8 3 0.000004 41 + 9 3 0.009127 42 + 10 3 0.009431 43 + 0 4 0.036294 44 + 1 4 0.021473 45 + 2 4 0.007520 46 + 3 4 0.050494 47 + 4 4 0.012269 48 + 5 4 0.016035 49 + 6 4 0.049327 50 + 7 4 0.004934 51 + 8 4 0.025115 52 + 9 4 0.043934 53 + 10 4 0.000789 54 + 0 5 0.003770 55 + 1 5 0.001417 56 + 2 5 0.001978 57 + 3 5 0.005214 58 + 4 5 0.000035 59 + 5 5 0.005389 60 + 6 5 0.004017 61 + 7 5 0.000910 62 + 8 5 0.008821 63 + 9 5 0.001907 64 + 10 5 0.004521 65 + 0 6 0.045213 66 + 1 6 0.028717 67 + 2 6 0.007501 68 + 3 6 0.062968 69 + 4 6 0.020154 70 + 5 6 0.014703 71 + 6 6 0.063977 72 + 7 6 0.012302 73 + 8 6 0.022648 74 + 9 6 0.061829 75 + 10 6 0.006135 76 + 0 7 0.056403 77 + 1 7 0.031934 78 + 2 7 0.013214 79 + 3 7 0.078421 80 + 4 7 0.015810 81 + 5 7 0.029369 82 + 6 7 0.074786 83 + 7 7 0.004313 84 + 8 7 0.046365 85 + 9 7 0.063198 86 + 10 7 0.000011 87 + 0 8 0.007073 88 + 1 8 0.005094 89 + 2 8 0.000716 90 + 3 8 0.009869 91 + 4 8 0.004851 92 + 5 8 0.001101 93 + 6 8 0.010765 94 + 7 8 0.004597 95 + 8 8 0.001608 96 + 9 8 0.011919 97 + 10 8 0.004299 98 +#!------------------- + + +#! FIELDS idx_phi2 idx_psi2 ves1.hessian index +#! SET time 6.000000 +#! SET iteration 3 +#! SET type LinearBasisSet +#! SET ndimensions 2 +#! SET ncoeffs_total 99 +#! SET shape_phi2 11 +#! SET shape_psi2 9 +#! SET diagonal_matrix 1 + 0 0 0.000000 0 + 1 0 0.000215 1 + 2 0 0.000556 2 + 3 0 0.000021 3 + 4 0 0.002223 4 + 5 0 0.001719 5 + 6 0 0.000712 6 + 7 0 0.006725 7 + 8 0 0.001833 8 + 9 0 0.004028 9 + 10 0 0.012305 10 + 0 1 0.000347 11 + 1 1 0.000425 12 + 2 1 0.000003 13 + 3 1 0.000577 14 + 4 1 0.000967 15 + 5 1 0.000028 16 + 6 1 0.001119 17 + 7 1 0.001774 18 + 8 1 0.000006 19 + 9 1 0.002334 20 + 10 1 0.002534 21 + 0 2 0.000421 22 + 1 2 0.000006 23 + 2 2 0.000955 24 + 3 2 0.000404 25 + 4 2 0.000965 26 + 5 2 0.002668 27 + 6 2 0.000000 28 + 7 2 0.004518 29 + 8 2 0.003206 30 + 9 2 0.001205 31 + 10 2 0.009651 32 + 0 3 0.000641 33 + 1 3 0.001052 34 + 2 3 0.000086 35 + 3 3 0.001159 36 + 4 3 0.003186 37 + 5 3 0.000384 38 + 6 3 0.002861 39 + 7 3 0.006707 40 + 8 3 0.000263 41 + 9 3 0.007180 42 + 10 3 0.010354 43 + 0 4 0.003096 44 + 1 4 0.001274 45 + 2 4 0.001359 46 + 3 4 0.004052 47 + 4 4 0.000092 48 + 5 4 0.003313 49 + 6 4 0.002788 50 + 7 4 0.000363 51 + 8 4 0.004667 52 + 9 4 0.001036 53 + 10 4 0.002080 54 + 0 5 0.000000 55 + 1 5 0.000278 56 + 2 5 0.000702 57 + 3 5 0.000029 58 + 4 5 0.002838 59 + 5 5 0.002172 60 + 6 5 0.000918 61 + 7 5 0.008560 62 + 8 5 0.002314 63 + 9 5 0.005150 64 + 10 5 0.015647 65 + 0 6 0.006401 66 + 1 6 0.003917 67 + 2 6 0.001217 68 + 3 6 0.009038 69 + 4 6 0.002504 70 + 5 6 0.002592 71 + 6 6 0.009298 72 + 7 6 0.001268 73 + 8 6 0.004269 74 + 9 6 0.009032 75 + 10 6 0.000386 76 + 0 7 0.002768 77 + 1 7 0.000595 78 + 2 7 0.002489 79 + 3 7 0.003277 80 + 4 7 0.000441 81 + 5 7 0.006538 82 + 6 7 0.001083 83 + 7 7 0.004944 84 + 8 7 0.008445 85 + 9 7 0.000101 86 + 10 7 0.012966 87 + 0 8 0.004878 88 + 1 8 0.003937 89 + 2 8 0.000303 90 + 3 8 0.007317 91 + 4 8 0.004868 92 + 5 8 0.000463 93 + 6 8 0.009788 94 + 7 8 0.005844 95 + 8 8 0.001112 96 + 9 8 0.013941 97 + 10 8 0.006164 98 +#!------------------- + + +#! FIELDS idx_phi2 idx_psi2 ves1.hessian index +#! SET time 8.000000 +#! SET iteration 4 +#! SET type LinearBasisSet +#! SET ndimensions 2 +#! SET ncoeffs_total 99 +#! SET shape_phi2 11 +#! SET shape_psi2 9 +#! SET diagonal_matrix 1 + 0 0 0.000000 0 + 1 0 0.000662 1 + 2 0 0.002891 2 + 3 0 0.000735 3 + 4 0 0.003233 4 + 5 0 0.013966 5 + 6 0 0.005017 6 + 7 0 0.004945 7 + 8 0 0.031384 8 + 9 0 0.015813 9 + 10 0 0.004235 10 + 0 1 0.000002 11 + 1 1 0.000312 12 + 2 1 0.001587 13 + 3 1 0.000462 14 + 4 1 0.001641 15 + 5 1 0.007587 16 + 6 1 0.002869 17 + 7 1 0.002541 18 + 8 1 0.016998 19 + 9 1 0.008802 20 + 10 1 0.002171 21 + 0 2 0.000005 22 + 1 2 0.000233 23 + 2 2 0.000736 24 + 3 2 0.000129 25 + 4 2 0.000982 26 + 5 2 0.003642 27 + 6 2 0.001152 28 + 7 2 0.001463 29 + 8 2 0.008243 30 + 9 2 0.003886 31 + 10 2 0.001259 32 + 0 3 0.000000 33 + 1 3 0.000903 34 + 2 3 0.004025 35 + 3 3 0.001043 36 + 4 3 0.004454 37 + 5 3 0.019415 38 + 6 3 0.007024 39 + 7 3 0.006824 40 + 8 3 0.043612 41 + 9 3 0.022055 42 + 10 3 0.005842 43 + 0 4 0.000020 44 + 1 4 0.000068 45 + 2 4 0.000705 46 + 3 4 0.000320 47 + 4 4 0.000525 48 + 5 4 0.003241 49 + 6 4 0.001478 50 + 7 4 0.000861 51 + 8 4 0.007177 52 + 9 4 0.004123 53 + 10 4 0.000729 54 + 0 5 0.000018 55 + 1 5 0.000570 56 + 2 5 0.001683 57 + 3 5 0.000269 58 + 4 5 0.002332 59 + 5 5 0.008375 60 + 6 5 0.002574 61 + 7 5 0.003455 62 + 8 5 0.018985 63 + 9 5 0.008821 64 + 10 5 0.002975 65 + 0 6 0.000004 66 + 1 6 0.000748 67 + 2 6 0.003790 68 + 3 6 0.001100 69 + 4 6 0.003927 70 + 5 6 0.018125 71 + 6 6 0.006845 72 + 7 6 0.006079 73 + 8 6 0.040611 74 + 9 6 0.021015 75 + 10 6 0.005195 76 + 0 7 0.000062 77 + 1 7 0.000006 78 + 2 7 0.000131 79 + 3 7 0.000189 80 + 4 7 0.000009 81 + 5 7 0.000515 82 + 6 7 0.000451 83 + 7 7 0.000030 84 + 8 7 0.001083 85 + 9 7 0.000933 86 + 10 7 0.000023 87 + 0 8 0.000024 88 + 1 8 0.000881 89 + 2 8 0.002684 90 + 3 8 0.000448 91 + 4 8 0.003653 92 + 5 8 0.013322 93 + 6 8 0.004152 94 + 7 8 0.005426 95 + 8 8 0.030177 96 + 9 8 0.014121 97 + 10 8 0.004670 98 +#!------------------- + + +#! FIELDS idx_phi2 idx_psi2 ves1.hessian index +#! SET time 10.000000 +#! SET iteration 5 +#! SET type LinearBasisSet +#! SET ndimensions 2 +#! SET ncoeffs_total 99 +#! SET shape_phi2 11 +#! SET shape_psi2 9 +#! SET diagonal_matrix 1 + 0 0 0.000000 0 + 1 0 0.009119 1 + 2 0 0.039834 2 + 3 0 0.012287 3 + 4 0 0.027950 4 + 5 0 0.132780 5 + 6 0 0.056725 6 + 7 0 0.015285 7 + 8 0 0.139086 8 + 9 0 0.078057 9 + 10 0 0.000726 10 + 0 1 0.032664 11 + 1 1 0.063309 12 + 2 1 0.027444 13 + 3 1 0.001983 14 + 4 1 0.070835 15 + 5 1 0.114270 16 + 6 1 0.032788 17 + 7 1 0.011976 18 + 8 1 0.105531 19 + 9 1 0.099639 20 + 10 1 0.012034 21 + 0 2 0.122442 22 + 1 2 0.112314 23 + 2 2 0.000009 24 + 3 2 0.068992 25 + 4 2 0.062082 26 + 5 2 0.005539 27 + 6 2 0.000815 28 + 7 2 0.000227 29 + 8 2 0.001245 30 + 9 2 0.027689 31 + 10 2 0.065173 32 + 0 3 0.031789 33 + 1 3 0.025284 34 + 2 3 0.000530 35 + 3 3 0.021750 36 + 4 3 0.011317 37 + 5 3 0.000048 38 + 6 3 0.001924 39 + 7 3 0.000057 40 + 8 3 0.000780 41 + 9 3 0.002540 42 + 10 3 0.017795 43 + 0 4 0.036788 44 + 1 4 0.025536 45 + 2 4 0.002332 46 + 3 4 0.029486 47 + 4 4 0.008975 48 + 5 4 0.002540 49 + 6 4 0.005663 50 + 7 4 0.000514 51 + 8 4 0.005474 52 + 9 4 0.000453 53 + 10 4 0.021515 54 + 0 5 0.107101 55 + 1 5 0.100362 56 + 2 5 0.000097 57 + 3 5 0.058445 58 + 4 5 0.057083 59 + 5 5 0.006796 60 + 6 5 0.000335 61 + 7 5 0.000340 62 + 8 5 0.002129 63 + 9 5 0.027379 64 + 10 5 0.056555 65 + 0 6 0.024877 66 + 1 6 0.058877 67 + 2 6 0.037163 68 + 3 6 0.000146 69 + 4 6 0.074336 70 + 5 6 0.146698 71 + 6 6 0.046460 72 + 7 6 0.015716 73 + 8 6 0.139557 74 + 9 6 0.117614 75 + 10 6 0.007961 76 + 0 7 0.001390 77 + 1 7 0.022552 78 + 2 7 0.057381 79 + 3 7 0.010998 80 + 4 7 0.051499 81 + 5 7 0.197744 82 + 6 7 0.079764 83 + 7 7 0.022438 84 + 8 7 0.203187 85 + 9 7 0.124328 86 + 10 7 0.000026 87 + 0 8 0.017138 88 + 1 8 0.022366 89 + 2 8 0.002668 90 + 3 8 0.004929 91 + 4 8 0.018369 92 + 5 8 0.014418 93 + 6 8 0.002460 94 + 7 8 0.001364 95 + 8 8 0.011577 96 + 9 8 0.017681 97 + 10 8 0.007865 98 +#!------------------- + + +#! FIELDS idx_phi2 idx_psi2 ves1.hessian index +#! SET time 12.000000 +#! SET iteration 6 +#! SET type LinearBasisSet +#! SET ndimensions 2 +#! SET ncoeffs_total 99 +#! SET shape_phi2 11 +#! SET shape_psi2 9 +#! SET diagonal_matrix 1 + 0 0 0.000000 0 + 1 0 0.001471 1 + 2 0 0.005289 2 + 3 0 0.000331 3 + 4 0 0.010959 4 + 5 0 0.023905 5 + 6 0 0.001030 6 + 7 0 0.028409 7 + 8 0 0.051232 8 + 9 0 0.001570 9 + 10 0 0.050879 10 + 0 1 0.007995 11 + 1 1 0.000446 12 + 2 1 0.016989 13 + 3 1 0.015879 14 + 4 1 0.006333 15 + 5 1 0.061916 16 + 6 1 0.018807 17 + 7 1 0.032672 18 + 8 1 0.122029 19 + 9 1 0.017732 20 + 10 1 0.075530 21 + 0 2 0.081343 22 + 1 2 0.037671 23 + 2 2 0.030792 24 + 3 2 0.116874 25 + 4 2 0.008471 26 + 5 2 0.080018 27 + 6 2 0.109848 28 + 7 2 0.000387 29 + 8 2 0.134275 30 + 9 2 0.086340 31 + 10 2 0.017261 32 + 0 3 0.249045 33 + 1 3 0.152266 34 + 2 3 0.044553 35 + 3 3 0.329697 36 + 4 3 0.089510 37 + 5 3 0.084650 38 + 6 3 0.289001 39 + 7 3 0.035334 40 + 8 3 0.117309 41 + 9 3 0.213313 42 + 10 3 0.004591 43 + 0 4 0.380453 44 + 1 4 0.247679 45 + 2 4 0.053694 46 + 3 4 0.493363 47 + 4 4 0.169549 48 + 5 4 0.088567 49 + 6 4 0.424558 50 + 7 4 0.089953 51 + 8 4 0.110597 52 + 9 4 0.307979 53 + 10 4 0.030346 54 + 0 5 0.334771 55 + 1 5 0.209659 56 + 2 5 0.054919 57 + 3 5 0.439739 58 + 4 5 0.130903 59 + 5 5 0.099396 60 + 6 5 0.382797 61 + 7 5 0.058554 62 + 8 5 0.133091 63 + 9 5 0.280719 64 + 10 5 0.012262 65 + 0 6 0.176431 66 + 1 6 0.093063 67 + 2 6 0.049277 68 + 3 6 0.244403 69 + 4 6 0.035349 70 + 5 6 0.115002 71 + 6 6 0.222818 72 + 7 6 0.003079 73 + 8 6 0.181676 74 + 9 6 0.170477 75 + 10 6 0.006472 76 + 0 7 0.061702 77 + 1 7 0.020418 78 + 2 7 0.040972 79 + 3 7 0.096190 80 + 4 7 0.000077 81 + 5 7 0.123753 82 + 6 7 0.096432 83 + 7 7 0.017439 84 + 8 7 0.224173 85 + 9 7 0.080049 86 + 10 7 0.071941 87 + 0 8 0.028960 88 + 1 8 0.005523 89 + 2 8 0.033632 90 + 3 8 0.050023 91 + 4 8 0.003404 92 + 5 8 0.112944 93 + 6 8 0.054045 94 + 7 8 0.037677 95 + 8 8 0.214870 96 + 9 8 0.047610 97 + 10 8 0.103970 98 +#!------------------- + + +#! FIELDS idx_phi2 idx_psi2 ves1.hessian index +#! SET time 14.000000 +#! SET iteration 7 +#! SET type LinearBasisSet +#! SET ndimensions 2 +#! SET ncoeffs_total 99 +#! SET shape_phi2 11 +#! SET shape_psi2 9 +#! SET diagonal_matrix 1 + 0 0 0.000000 0 + 1 0 0.019011 1 + 2 0 0.139992 2 + 3 0 0.242869 3 + 4 0 0.135185 4 + 5 0 0.011164 5 + 6 0 0.004367 6 + 7 0 0.001854 7 + 8 0 0.002615 8 + 9 0 0.000138 9 + 10 0 0.044549 10 + 0 1 0.063890 11 + 1 1 0.173922 12 + 2 1 0.236676 13 + 3 1 0.238753 14 + 4 1 0.187772 15 + 5 1 0.109453 16 + 6 1 0.037616 17 + 7 1 0.001407 18 + 8 1 0.015046 19 + 9 1 0.073410 20 + 10 1 0.154342 21 + 0 2 0.204414 22 + 1 2 0.349789 23 + 2 2 0.203269 24 + 3 2 0.103472 25 + 4 2 0.131781 26 + 5 2 0.224059 27 + 6 2 0.177225 28 + 7 2 0.013309 29 + 8 2 0.076577 30 + 9 2 0.247821 31 + 10 2 0.217307 32 + 0 3 0.059347 33 + 1 3 0.161003 34 + 2 3 0.218101 35 + 3 3 0.219468 36 + 4 3 0.172893 37 + 5 3 0.101334 38 + 6 3 0.035064 39 + 7 3 0.001323 40 + 8 3 0.014037 41 + 9 3 0.068221 42 + 10 3 0.142571 43 + 0 4 0.000097 44 + 1 4 0.019276 45 + 2 4 0.161560 46 + 3 4 0.286614 47 + 4 4 0.157396 48 + 5 4 0.011227 49 + 6 4 0.006711 50 + 7 4 0.002491 51 + 8 4 0.003884 52 + 9 4 0.000567 53 + 10 4 0.049337 54 + 0 5 0.004131 55 + 1 5 0.011394 56 + 2 5 0.015778 57 + 3 5 0.016068 58 + 4 5 0.012557 59 + 5 5 0.007167 60 + 6 5 0.002399 61 + 7 5 0.000087 62 + 8 5 0.000957 63 + 9 5 0.004738 64 + 10 5 0.010195 65 + 0 6 0.016819 66 + 1 6 0.003424 67 + 2 6 0.029670 68 + 3 6 0.092994 69 + 4 6 0.036950 70 + 5 6 0.002562 71 + 6 6 0.030283 72 + 7 6 0.004597 73 + 8 6 0.014543 74 + 9 6 0.023187 75 + 10 6 0.001325 76 + 0 7 0.023593 77 + 1 7 0.064684 78 + 2 7 0.088855 79 + 3 7 0.090094 80 + 4 7 0.070614 81 + 5 7 0.040697 82 + 6 7 0.013788 83 + 7 7 0.000507 84 + 8 7 0.005506 85 + 9 7 0.027083 86 + 10 7 0.057657 87 + 0 8 0.172122 88 + 1 8 0.279544 89 + 2 8 0.141191 90 + 3 8 0.060111 91 + 4 8 0.087504 92 + 5 8 0.179466 93 + 6 8 0.154453 94 + 7 8 0.012151 95 + 8 8 0.067142 96 + 9 8 0.209763 97 + 10 8 0.165118 98 +#!------------------- + + +#! FIELDS idx_phi2 idx_psi2 ves1.hessian index +#! SET time 16.000000 +#! SET iteration 8 +#! SET type LinearBasisSet +#! SET ndimensions 2 +#! SET ncoeffs_total 99 +#! SET shape_phi2 11 +#! SET shape_psi2 9 +#! SET diagonal_matrix 1 + 0 0 0.000000 0 + 1 0 0.009875 1 + 2 0 0.061855 2 + 3 0 0.067695 3 + 4 0 0.001811 4 + 5 0 0.072937 5 + 6 0 0.181525 6 + 7 0 0.087593 7 + 8 0 0.000007 8 + 9 0 0.049951 9 + 10 0 0.053074 10 + 0 1 0.044093 11 + 1 1 0.099417 12 + 2 1 0.080307 13 + 3 1 0.018196 14 + 4 1 0.006904 15 + 5 1 0.080399 16 + 6 1 0.140947 17 + 7 1 0.099914 18 + 8 1 0.018772 19 + 9 1 0.006199 20 + 10 1 0.061236 21 + 0 2 0.143868 22 + 1 2 0.189067 23 + 2 2 0.030520 24 + 3 2 0.011899 25 + 4 2 0.043177 26 + 5 2 0.021325 27 + 6 2 0.010103 28 + 7 2 0.028802 29 + 8 2 0.062975 30 + 9 2 0.025853 31 + 10 2 0.018132 32 + 0 3 0.025518 33 + 1 3 0.038577 34 + 2 3 0.011411 35 + 3 3 0.000124 36 + 4 3 0.006695 37 + 5 3 0.009527 38 + 6 3 0.009859 39 + 7 3 0.012330 40 + 8 3 0.011098 41 + 9 3 0.001432 42 + 10 3 0.007658 43 + 0 4 0.036553 44 + 1 4 0.028877 45 + 2 4 0.001238 46 + 3 4 0.033823 47 + 4 4 0.015832 48 + 5 4 0.003626 49 + 6 4 0.025745 50 + 7 4 0.003734 51 + 8 4 0.016322 52 + 9 4 0.036785 53 + 10 4 0.002142 54 + 0 5 0.053209 55 + 1 5 0.078785 56 + 2 5 0.021585 57 + 3 5 0.000566 58 + 4 5 0.014258 59 + 5 5 0.017683 60 + 6 5 0.017111 61 + 7 5 0.022987 62 + 8 5 0.023164 63 + 9 5 0.003749 64 + 10 5 0.014297 65 + 0 6 0.006029 66 + 1 6 0.042938 67 + 2 6 0.109956 68 + 3 6 0.082457 69 + 4 6 0.000065 70 + 5 6 0.123296 71 + 6 6 0.278115 72 + 7 6 0.149602 73 + 8 6 0.002336 74 + 9 6 0.054257 75 + 10 6 0.090960 76 + 0 7 0.017997 77 + 1 7 0.066659 78 + 2 7 0.104371 79 + 3 7 0.055108 80 + 4 7 0.000829 81 + 5 7 0.112470 82 + 6 7 0.233426 83 + 7 7 0.137599 84 + 8 7 0.007409 85 + 9 7 0.031657 86 + 10 7 0.083895 87 + 0 8 0.096269 88 + 1 8 0.129357 89 + 2 8 0.023364 90 + 3 8 0.006214 91 + 4 8 0.028316 92 + 5 8 0.016967 93 + 6 8 0.009853 94 + 7 8 0.022700 95 + 8 8 0.042098 96 + 9 8 0.015028 97 + 10 8 0.014248 98 +#!------------------- + + +#! FIELDS idx_phi2 idx_psi2 ves1.hessian index +#! SET time 18.000000 +#! SET iteration 9 +#! SET type LinearBasisSet +#! SET ndimensions 2 +#! SET ncoeffs_total 99 +#! SET shape_phi2 11 +#! SET shape_psi2 9 +#! SET diagonal_matrix 1 + 0 0 0.000000 0 + 1 0 0.000676 1 + 2 0 0.002400 2 + 3 0 0.000124 3 + 4 0 0.005291 4 + 5 0 0.011032 5 + 6 0 0.000322 6 + 7 0 0.014655 7 + 8 0 0.024531 8 + 9 0 0.000371 9 + 10 0 0.028610 10 + 0 1 0.000475 11 + 1 1 0.000013 12 + 2 1 0.001211 13 + 3 1 0.000983 14 + 4 1 0.000590 15 + 5 1 0.004603 16 + 6 1 0.001188 17 + 7 1 0.002868 18 + 8 1 0.009551 19 + 9 1 0.001131 20 + 10 1 0.006883 21 + 0 2 0.000770 22 + 1 2 0.001840 23 + 2 2 0.000782 24 + 3 2 0.000552 25 + 4 2 0.005833 26 + 5 2 0.004702 27 + 6 2 0.000304 28 + 7 2 0.012188 29 + 8 2 0.011368 30 + 9 2 0.000208 31 + 10 2 0.020706 32 + 0 3 0.000521 33 + 1 3 0.000069 34 + 2 3 0.003496 35 + 3 3 0.001443 36 + 4 3 0.003496 37 + 5 3 0.014325 38 + 6 3 0.001972 39 + 7 3 0.012575 40 + 8 3 0.030581 41 + 9 3 0.001949 42 + 10 3 0.027292 43 + 0 4 0.004798 44 + 1 4 0.003585 45 + 2 4 0.000365 46 + 3 4 0.006215 47 + 4 4 0.003439 48 + 5 4 0.000377 49 + 6 4 0.005781 50 + 7 4 0.003126 51 + 8 4 0.000326 52 + 9 4 0.005029 53 + 10 4 0.002731 54 + 0 5 0.000439 55 + 1 5 0.002100 56 + 2 5 0.002155 57 + 3 5 0.000144 58 + 4 5 0.009072 59 + 5 5 0.011245 60 + 6 5 0.000015 61 + 7 5 0.021288 62 + 8 5 0.026058 63 + 9 5 0.000001 64 + 10 5 0.038432 65 + 0 6 0.006858 66 + 1 6 0.002806 67 + 2 6 0.003351 68 + 3 6 0.010448 69 + 4 6 0.000326 70 + 5 6 0.009682 71 + 6 6 0.010762 72 + 7 6 0.000392 73 + 8 6 0.017871 74 + 9 6 0.009715 75 + 10 6 0.003432 76 + 0 7 0.008372 77 + 1 7 0.008785 78 + 2 7 0.000006 79 + 3 7 0.009579 80 + 4 7 0.014019 81 + 5 7 0.001119 82 + 6 7 0.008162 83 + 7 7 0.020160 84 + 8 7 0.004134 85 + 9 7 0.006861 86 + 10 7 0.026970 87 + 0 8 0.001513 88 + 1 8 0.000032 89 + 2 8 0.004024 90 + 3 8 0.003163 91 + 4 8 0.002056 92 + 5 8 0.015358 93 + 6 8 0.003844 94 + 7 8 0.009774 95 + 8 8 0.031922 96 + 9 8 0.003666 97 + 10 8 0.023304 98 +#!------------------- + + +#! FIELDS idx_phi2 idx_psi2 ves1.hessian index +#! SET time 20.000000 +#! SET iteration 10 +#! SET type LinearBasisSet +#! SET ndimensions 2 +#! SET ncoeffs_total 99 +#! SET shape_phi2 11 +#! SET shape_psi2 9 +#! SET diagonal_matrix 1 + 0 0 0.000000 0 + 1 0 0.000802 1 + 2 0 0.002260 2 + 3 0 0.000013 3 + 4 0 0.007838 4 + 5 0 0.008014 5 + 6 0 0.001139 6 + 7 0 0.023739 7 + 8 0 0.011659 8 + 9 0 0.007584 9 + 10 0 0.045614 10 + 0 1 0.000729 11 + 1 1 0.001411 12 + 2 1 0.000259 13 + 3 1 0.001123 14 + 4 1 0.004624 15 + 5 1 0.001302 16 + 6 1 0.002483 17 + 7 1 0.010213 18 + 8 1 0.001943 19 + 9 1 0.006103 20 + 10 1 0.017141 21 + 0 2 0.001360 22 + 1 2 0.000065 23 + 2 2 0.002560 24 + 3 2 0.001616 25 + 4 2 0.001791 26 + 5 2 0.007640 27 + 6 2 0.000273 28 + 7 2 0.009458 29 + 8 2 0.010955 30 + 9 2 0.000691 31 + 10 2 0.021702 32 + 0 3 0.000537 33 + 1 3 0.002335 34 + 2 3 0.001667 35 + 3 3 0.000949 36 + 4 3 0.011809 37 + 5 3 0.006699 38 + 6 3 0.003836 39 + 7 3 0.030375 40 + 8 3 0.009840 41 + 9 3 0.013579 42 + 10 3 0.054630 43 + 0 4 0.007587 44 + 1 4 0.004556 45 + 2 4 0.001458 46 + 3 4 0.010239 47 + 4 4 0.002653 48 + 5 4 0.002841 49 + 6 4 0.009363 50 + 7 4 0.001149 51 + 8 4 0.003906 52 + 9 4 0.007553 53 + 10 4 0.000304 54 + 0 5 0.001614 55 + 1 5 0.000002 56 + 2 5 0.004564 57 + 3 5 0.001837 58 + 4 5 0.004798 59 + 5 5 0.014076 60 + 6 5 0.000084 61 + 7 5 0.021389 62 + 8 5 0.020243 63 + 9 5 0.002644 64 + 10 5 0.046811 65 + 0 6 0.008207 66 + 1 6 0.008099 67 + 2 6 0.000042 68 + 3 6 0.011617 69 + 4 6 0.013330 70 + 5 6 0.000051 71 + 6 6 0.015432 72 + 7 6 0.020436 73 + 8 6 0.000110 74 + 9 6 0.022880 75 + 10 6 0.028033 76 + 0 7 0.016401 77 + 1 7 0.006989 78 + 2 7 0.006790 79 + 3 7 0.021542 80 + 4 7 0.000719 81 + 5 7 0.016339 82 + 6 7 0.015283 83 + 7 7 0.001245 84 + 8 7 0.022964 85 + 9 7 0.006346 86 + 10 7 0.008528 87 + 0 8 0.000205 88 + 1 8 0.001636 89 + 2 8 0.001849 90 + 3 8 0.000416 91 + 4 8 0.010051 92 + 5 8 0.007063 93 + 6 8 0.002590 94 + 7 8 0.027326 95 + 8 8 0.010335 96 + 9 8 0.010936 97 + 10 8 0.050304 98 +#!------------------- + + diff --git a/regtest/ves/rt-le-2d-legendre-scaled-welltempered/plumed.dat b/regtest/ves/rt-le-2d-legendre-scaled-welltempered/plumed.dat new file mode 100644 index 0000000000000000000000000000000000000000..ba7ecdda003ab7271a74ff39792396f7a3b800a7 --- /dev/null +++ b/regtest/ves/rt-le-2d-legendre-scaled-welltempered/plumed.dat @@ -0,0 +1,54 @@ +# vim:ft=plumed + +phi: TORSION ATOMS=5,7,9,15 NOPBC +psi: TORSION ATOMS=7,9,15,17 NOPBC +phi2: COMBINE ARG=phi PERIODIC=NO +psi2: COMBINE ARG=psi PERIODIC=NO + +bf1: BF_LEGENDRE ORDER=10 MINIMUM=-pi MAXIMUM=pi SCALED +bf2: BF_LEGENDRE ORDER=8 MINIMUM=-pi MAXIMUM=pi SCALED +td1: TD_WELLTEMPERED BIASFACTOR=10 + +VES_LINEAR_EXPANSION ... + ARG=phi2,psi2 + BASIS_FUNCTIONS=bf1,bf2 + LABEL=ves1 + TEMP=300.0 + GRID_BINS=100,100 + TARGET_DISTRIBUTION=td1 +... VES_LINEAR_EXPANSION + +# NOTE: These parameters do not reflect parameters used in real simulations! +# This is only for testing! +# + +OPT_AVERAGED_SGD ... + BIAS=ves1 + STRIDE=1000 + LABEL=o1 + STEPSIZE=1.0 + COEFFS_FILE=coeffs.data + COEFFS_OUTPUT=1 + COEFFS_FMT=%12.6f + GRADIENT_FILE=gradient.data + GRADIENT_OUTPUT=1 + GRADIENT_FMT=%12.6f + HESSIAN_FILE=hessian.data + HESSIAN_OUTPUT=1 + HESSIAN_FMT=%12.6f + FES_OUTPUT=10 + BIAS_OUTPUT=10 + TARGETDIST_STRIDE=1 + TARGETDIST_OUTPUT=10 + TARGETDIST_AVERAGES_OUTPUT=1 + TARGETDIST_AVERAGES_FMT=%12.6f +... OPT_AVERAGED_SGD + +PRINT ... + STRIDE=500 + ARG=phi,psi,ves1.bias + FILE=colvar.data FMT=%6.3f +... PRINT + +ENDPLUMED + diff --git a/regtest/ves/rt-le-2d-legendre-scaled-welltempered/targetdist-averages.data.reference b/regtest/ves/rt-le-2d-legendre-scaled-welltempered/targetdist-averages.data.reference new file mode 100644 index 0000000000000000000000000000000000000000..6ac011f286d4ff3f09bab65b16faf5629df6b297 --- /dev/null +++ b/regtest/ves/rt-le-2d-legendre-scaled-welltempered/targetdist-averages.data.reference @@ -0,0 +1,1210 @@ +#! FIELDS idx_phi2 idx_psi2 ves1.targetdist_averages index +#! SET time 0.000000 +#! SET iteration 0 +#! SET type LinearBasisSet +#! SET ndimensions 2 +#! SET ncoeffs_total 99 +#! SET shape_phi2 11 +#! SET shape_psi2 9 + 0 0 1.000000 0 + 1 0 0.000000 1 + 2 0 0.000112 2 + 3 0 0.000000 3 + 4 0 0.000500 4 + 5 0 0.000000 5 + 6 0 0.001261 6 + 7 0 0.000000 7 + 8 0 0.002471 8 + 9 0 0.000000 9 + 10 0 0.004188 10 + 0 1 0.000000 11 + 1 1 -0.000000 12 + 2 1 0.000000 13 + 3 1 -0.000000 14 + 4 1 -0.000000 15 + 5 1 0.000000 16 + 6 1 -0.000000 17 + 7 1 0.000000 18 + 8 1 0.000000 19 + 9 1 0.000000 20 + 10 1 -0.000000 21 + 0 2 0.000112 22 + 1 2 0.000000 23 + 2 2 0.000000 24 + 3 2 0.000000 25 + 4 2 0.000000 26 + 5 2 0.000000 27 + 6 2 0.000000 28 + 7 2 0.000000 29 + 8 2 0.000001 30 + 9 2 -0.000000 31 + 10 2 0.000001 32 + 0 3 -0.000000 33 + 1 3 -0.000000 34 + 2 3 0.000000 35 + 3 3 -0.000000 36 + 4 3 -0.000000 37 + 5 3 0.000000 38 + 6 3 -0.000000 39 + 7 3 0.000000 40 + 8 3 -0.000000 41 + 9 3 -0.000000 42 + 10 3 0.000000 43 + 0 4 0.000500 44 + 1 4 -0.000000 45 + 2 4 0.000000 46 + 3 4 -0.000000 47 + 4 4 0.000000 48 + 5 4 -0.000000 49 + 6 4 0.000001 50 + 7 4 0.000000 51 + 8 4 0.000002 52 + 9 4 -0.000000 53 + 10 4 0.000004 54 + 0 5 0.000000 55 + 1 5 -0.000000 56 + 2 5 0.000000 57 + 3 5 0.000000 58 + 4 5 -0.000000 59 + 5 5 -0.000000 60 + 6 5 0.000000 61 + 7 5 -0.000000 62 + 8 5 0.000000 63 + 9 5 -0.000000 64 + 10 5 0.000000 65 + 0 6 0.001261 66 + 1 6 0.000000 67 + 2 6 0.000000 68 + 3 6 0.000000 69 + 4 6 0.000001 70 + 5 6 -0.000000 71 + 6 6 0.000003 72 + 7 6 0.000000 73 + 8 6 0.000006 74 + 9 6 -0.000000 75 + 10 6 0.000011 76 + 0 7 0.000000 77 + 1 7 -0.000000 78 + 2 7 0.000000 79 + 3 7 -0.000000 80 + 4 7 0.000000 81 + 5 7 0.000000 82 + 6 7 0.000000 83 + 7 7 0.000000 84 + 8 7 -0.000000 85 + 9 7 -0.000000 86 + 10 7 0.000000 87 + 0 8 0.002471 88 + 1 8 0.000000 89 + 2 8 0.000001 90 + 3 8 0.000000 91 + 4 8 0.000002 92 + 5 8 0.000000 93 + 6 8 0.000006 94 + 7 8 0.000000 95 + 8 8 0.000012 96 + 9 8 0.000000 97 + 10 8 0.000021 98 +#!------------------- + + +#! FIELDS idx_phi2 idx_psi2 ves1.targetdist_averages index +#! SET time 2.000000 +#! SET iteration 1 +#! SET type LinearBasisSet +#! SET ndimensions 2 +#! SET ncoeffs_total 99 +#! SET shape_phi2 11 +#! SET shape_psi2 9 + 0 0 1.000000 0 + 1 0 0.000000 1 + 2 0 0.000112 2 + 3 0 0.000000 3 + 4 0 0.000500 4 + 5 0 0.000000 5 + 6 0 0.001261 6 + 7 0 0.000000 7 + 8 0 0.002471 8 + 9 0 0.000000 9 + 10 0 0.004188 10 + 0 1 0.000000 11 + 1 1 -0.000000 12 + 2 1 0.000000 13 + 3 1 -0.000000 14 + 4 1 -0.000000 15 + 5 1 0.000000 16 + 6 1 -0.000000 17 + 7 1 0.000000 18 + 8 1 0.000000 19 + 9 1 0.000000 20 + 10 1 -0.000000 21 + 0 2 0.000112 22 + 1 2 0.000000 23 + 2 2 0.000000 24 + 3 2 0.000000 25 + 4 2 0.000000 26 + 5 2 0.000000 27 + 6 2 0.000000 28 + 7 2 0.000000 29 + 8 2 0.000001 30 + 9 2 -0.000000 31 + 10 2 0.000001 32 + 0 3 -0.000000 33 + 1 3 -0.000000 34 + 2 3 0.000000 35 + 3 3 -0.000000 36 + 4 3 -0.000000 37 + 5 3 0.000000 38 + 6 3 -0.000000 39 + 7 3 0.000000 40 + 8 3 -0.000000 41 + 9 3 -0.000000 42 + 10 3 0.000000 43 + 0 4 0.000500 44 + 1 4 -0.000000 45 + 2 4 0.000000 46 + 3 4 -0.000000 47 + 4 4 0.000000 48 + 5 4 -0.000000 49 + 6 4 0.000001 50 + 7 4 0.000000 51 + 8 4 0.000002 52 + 9 4 -0.000000 53 + 10 4 0.000004 54 + 0 5 0.000000 55 + 1 5 -0.000000 56 + 2 5 0.000000 57 + 3 5 0.000000 58 + 4 5 -0.000000 59 + 5 5 -0.000000 60 + 6 5 0.000000 61 + 7 5 -0.000000 62 + 8 5 0.000000 63 + 9 5 -0.000000 64 + 10 5 0.000000 65 + 0 6 0.001261 66 + 1 6 0.000000 67 + 2 6 0.000000 68 + 3 6 0.000000 69 + 4 6 0.000001 70 + 5 6 -0.000000 71 + 6 6 0.000003 72 + 7 6 0.000000 73 + 8 6 0.000006 74 + 9 6 -0.000000 75 + 10 6 0.000011 76 + 0 7 0.000000 77 + 1 7 -0.000000 78 + 2 7 0.000000 79 + 3 7 -0.000000 80 + 4 7 0.000000 81 + 5 7 0.000000 82 + 6 7 0.000000 83 + 7 7 0.000000 84 + 8 7 -0.000000 85 + 9 7 -0.000000 86 + 10 7 0.000000 87 + 0 8 0.002471 88 + 1 8 0.000000 89 + 2 8 0.000001 90 + 3 8 0.000000 91 + 4 8 0.000002 92 + 5 8 0.000000 93 + 6 8 0.000006 94 + 7 8 0.000000 95 + 8 8 0.000012 96 + 9 8 0.000000 97 + 10 8 0.000021 98 +#!------------------- + + +#! FIELDS idx_phi2 idx_psi2 ves1.targetdist_averages index +#! SET time 4.000000 +#! SET iteration 2 +#! SET type LinearBasisSet +#! SET ndimensions 2 +#! SET ncoeffs_total 99 +#! SET shape_phi2 11 +#! SET shape_psi2 9 + 0 0 1.000000 0 + 1 0 -0.004410 1 + 2 0 -0.002765 2 + 3 0 0.006888 3 + 4 0 -0.002432 4 + 5 0 -0.004131 5 + 6 0 0.007615 6 + 7 0 -0.001190 7 + 8 0 -0.002678 8 + 9 0 0.005683 9 + 10 0 0.004278 10 + 0 1 0.002851 11 + 1 1 -0.002118 12 + 2 1 -0.001337 13 + 3 1 0.003270 14 + 4 1 -0.001435 15 + 5 1 -0.001908 16 + 6 1 0.003036 17 + 7 1 -0.000651 18 + 8 1 -0.002336 19 + 9 1 0.002714 20 + 10 1 -0.000034 21 + 0 2 -0.004917 22 + 1 2 0.003685 23 + 2 2 0.002460 24 + 3 2 -0.005819 25 + 4 2 0.002416 26 + 5 2 0.003550 27 + 6 2 -0.005392 28 + 7 2 0.000908 29 + 8 2 0.004410 30 + 9 2 -0.004808 31 + 10 2 -0.000288 32 + 0 3 -0.005434 33 + 1 3 0.004026 34 + 2 3 0.002591 35 + 3 3 -0.006282 36 + 4 3 0.002730 37 + 5 3 0.003702 38 + 6 3 -0.005838 39 + 7 3 0.001187 40 + 8 3 0.004584 41 + 9 3 -0.005254 42 + 10 3 -0.000010 43 + 0 4 0.002455 44 + 1 4 -0.001398 45 + 2 4 -0.001030 46 + 3 4 0.002280 47 + 4 4 -0.000819 48 + 5 4 -0.001525 49 + 6 4 0.002094 50 + 7 4 -0.000141 51 + 8 4 -0.001901 52 + 9 4 0.001808 53 + 10 4 0.000434 54 + 0 5 0.006224 55 + 1 5 -0.004585 56 + 2 5 -0.003014 57 + 3 5 0.007204 58 + 4 5 -0.003054 59 + 5 5 -0.004327 60 + 6 5 0.006683 61 + 7 5 -0.001229 62 + 8 5 -0.005367 63 + 9 5 0.005983 64 + 10 5 0.000202 65 + 0 6 0.002608 66 + 1 6 -0.001082 67 + 2 6 -0.000552 68 + 3 6 0.001574 69 + 4 6 -0.000866 70 + 5 6 -0.000731 71 + 6 6 0.001491 72 + 7 6 -0.000611 73 + 8 6 -0.000874 74 + 9 6 0.001410 75 + 10 6 -0.000447 76 + 0 7 -0.005129 77 + 1 7 0.003731 78 + 2 7 0.002578 79 + 3 7 -0.005972 80 + 4 7 0.002391 81 + 5 7 0.003742 82 + 6 7 -0.005524 83 + 7 7 0.000769 84 + 8 7 0.004680 85 + 9 7 -0.004908 86 + 10 7 -0.000524 87 + 0 8 -0.001644 88 + 1 8 0.003047 89 + 2 8 0.001894 90 + 3 8 -0.004721 91 + 4 8 0.002174 92 + 5 8 0.002659 93 + 6 8 -0.004402 94 + 7 8 0.001081 95 + 8 8 0.003320 96 + 9 8 -0.004045 97 + 10 8 0.000309 98 +#!------------------- + + +#! FIELDS idx_phi2 idx_psi2 ves1.targetdist_averages index +#! SET time 6.000000 +#! SET iteration 3 +#! SET type LinearBasisSet +#! SET ndimensions 2 +#! SET ncoeffs_total 99 +#! SET shape_phi2 11 +#! SET shape_psi2 9 + 0 0 1.000000 0 + 1 0 -0.007749 1 + 2 0 -0.004650 2 + 3 0 0.011816 3 + 4 0 -0.004798 4 + 5 0 -0.006810 5 + 6 0 0.012230 6 + 7 0 -0.002542 7 + 8 0 -0.005931 8 + 9 0 0.009865 9 + 10 0 0.003712 10 + 0 1 0.005261 11 + 1 1 -0.003977 12 + 2 1 -0.002336 13 + 3 1 0.005982 14 + 4 1 -0.002803 15 + 5 1 -0.003309 16 + 6 1 0.005603 17 + 7 1 -0.001514 18 + 8 1 -0.004022 19 + 9 1 0.005076 20 + 10 1 -0.000486 21 + 0 2 -0.008121 22 + 1 2 0.006093 23 + 2 2 0.003884 24 + 3 2 -0.009424 25 + 4 2 0.004054 26 + 5 2 0.005599 27 + 6 2 -0.008764 28 + 7 2 0.001749 29 + 8 2 0.006879 30 + 9 2 -0.007811 31 + 10 2 -0.000132 32 + 0 3 -0.009607 33 + 1 3 0.007233 34 + 2 3 0.004352 35 + 3 3 -0.010993 36 + 4 3 0.005065 37 + 5 3 0.006187 38 + 6 3 -0.010295 39 + 7 3 0.002607 40 + 8 3 0.007587 41 + 9 3 -0.009341 42 + 10 3 0.000661 43 + 0 4 0.002867 44 + 1 4 -0.001639 45 + 2 4 -0.001317 46 + 3 4 0.002731 47 + 4 4 -0.000810 48 + 5 4 -0.001995 49 + 6 4 0.002461 50 + 7 4 0.000105 51 + 8 4 -0.002450 52 + 9 4 0.001997 53 + 10 4 0.000930 54 + 0 5 0.010152 55 + 1 5 -0.007556 56 + 2 5 -0.004734 57 + 3 5 0.011624 58 + 4 5 -0.005109 59 + 5 5 -0.006793 60 + 6 5 0.010827 61 + 7 5 -0.002339 62 + 8 5 -0.008334 63 + 9 5 0.009694 64 + 10 5 -0.000102 65 + 0 6 0.004492 66 + 1 6 -0.002618 67 + 2 6 -0.001246 68 + 3 6 0.003729 69 + 4 6 -0.002148 70 + 5 6 -0.001651 71 + 6 6 0.003578 72 + 7 6 -0.001616 73 + 8 6 -0.001988 74 + 9 6 0.003445 75 + 10 6 -0.001272 76 + 0 7 -0.007240 77 + 1 7 0.005248 78 + 2 7 0.003619 79 + 3 7 -0.008338 80 + 4 7 0.003257 81 + 5 7 0.005301 82 + 6 7 -0.007687 83 + 7 7 0.000971 84 + 8 7 0.006551 85 + 9 7 -0.006703 86 + 10 7 -0.000938 87 + 0 8 -0.004342 88 + 1 8 0.005114 89 + 2 8 0.002987 90 + 3 8 -0.007728 91 + 4 8 0.003723 92 + 5 8 0.004186 93 + 6 8 -0.007257 94 + 7 8 0.002083 95 + 8 8 0.005163 96 + 9 8 -0.006690 97 + 10 8 0.000875 98 +#!------------------- + + +#! FIELDS idx_phi2 idx_psi2 ves1.targetdist_averages index +#! SET time 8.000000 +#! SET iteration 4 +#! SET type LinearBasisSet +#! SET ndimensions 2 +#! SET ncoeffs_total 99 +#! SET shape_phi2 11 +#! SET shape_psi2 9 + 0 0 1.000000 0 + 1 0 -0.011367 1 + 2 0 -0.006888 2 + 3 0 0.017229 3 + 4 0 -0.007054 4 + 5 0 -0.010047 5 + 6 0 0.017139 6 + 7 0 -0.003493 7 + 8 0 -0.009699 8 + 9 0 0.013963 9 + 10 0 0.003850 10 + 0 1 0.007868 11 + 1 1 -0.005916 12 + 2 1 -0.003490 13 + 3 1 0.008850 14 + 4 1 -0.004050 15 + 5 1 -0.004971 16 + 6 1 0.008232 17 + 7 1 -0.002113 18 + 8 1 -0.005933 19 + 9 1 0.007294 20 + 10 1 -0.000510 21 + 0 2 -0.011832 22 + 1 2 0.008798 23 + 2 2 0.005624 24 + 3 2 -0.013533 25 + 4 2 0.005695 26 + 5 2 0.008129 27 + 6 2 -0.012495 28 + 7 2 0.002348 29 + 8 2 0.009821 30 + 9 2 -0.010899 31 + 10 2 -0.000448 32 + 0 3 -0.014196 33 + 1 3 0.010637 34 + 2 3 0.006423 35 + 3 3 -0.016080 36 + 4 3 0.007247 37 + 5 3 0.009175 38 + 6 3 -0.014959 39 + 7 3 0.003599 40 + 8 3 0.011067 41 + 9 3 -0.013291 42 + 10 3 0.000613 43 + 0 4 0.003708 44 + 1 4 -0.002195 45 + 2 4 -0.001800 46 + 3 4 0.003661 47 + 4 4 -0.001015 48 + 5 4 -0.002726 49 + 6 4 0.003252 50 + 7 4 0.000243 51 + 8 4 -0.003289 52 + 9 4 0.002542 53 + 10 4 0.001380 54 + 0 5 0.014866 55 + 1 5 -0.011008 56 + 2 5 -0.006928 57 + 3 5 0.016854 58 + 4 5 -0.007234 59 + 5 5 -0.009978 60 + 6 5 0.015589 61 + 7 5 -0.003161 62 + 8 5 -0.012047 63 + 9 5 0.013663 64 + 10 5 0.000218 65 + 0 6 0.006375 66 + 1 6 -0.004096 67 + 2 6 -0.002010 68 + 3 6 0.005837 69 + 4 6 -0.003229 70 + 5 6 -0.002722 71 + 6 6 0.005566 72 + 7 6 -0.002323 73 + 8 6 -0.003237 74 + 9 6 0.005237 75 + 10 6 -0.001658 76 + 0 7 -0.010307 77 + 1 7 0.007428 78 + 2 7 0.005160 79 + 3 7 -0.011764 80 + 4 7 0.004468 81 + 5 7 0.007573 82 + 6 7 -0.010760 83 + 7 7 0.001193 84 + 8 7 0.009222 85 + 9 7 -0.009176 86 + 10 7 -0.001583 87 + 0 8 -0.007713 88 + 1 8 0.007604 89 + 2 8 0.004494 90 + 3 8 -0.011464 91 + 4 8 0.005368 92 + 5 8 0.006354 93 + 6 8 -0.010708 94 + 7 8 0.002866 95 + 8 8 0.007731 96 + 9 8 -0.009679 97 + 10 8 0.000923 98 +#!------------------- + + +#! FIELDS idx_phi2 idx_psi2 ves1.targetdist_averages index +#! SET time 10.000000 +#! SET iteration 5 +#! SET type LinearBasisSet +#! SET ndimensions 2 +#! SET ncoeffs_total 99 +#! SET shape_phi2 11 +#! SET shape_psi2 9 + 0 0 1.000000 0 + 1 0 -0.015661 1 + 2 0 -0.008656 2 + 3 0 0.022933 3 + 4 0 -0.010501 4 + 5 0 -0.012249 5 + 6 0 0.022260 6 + 7 0 -0.006076 7 + 8 0 -0.011971 8 + 9 0 0.018181 9 + 10 0 0.002071 10 + 0 1 0.010997 11 + 1 1 -0.008514 12 + 2 1 -0.004469 13 + 3 1 0.012238 14 + 4 1 -0.006228 15 + 5 1 -0.006132 16 + 6 1 0.011287 17 + 7 1 -0.003848 18 + 8 1 -0.007080 19 + 9 1 0.009832 20 + 10 1 -0.001792 21 + 0 2 -0.015362 22 + 1 2 0.011617 23 + 2 2 0.006912 24 + 3 2 -0.017384 25 + 4 2 0.007849 26 + 5 2 0.009812 27 + 6 2 -0.015971 28 + 7 2 0.003834 29 + 8 2 0.011609 30 + 9 2 -0.013749 31 + 10 2 0.000384 32 + 0 3 -0.019509 33 + 1 3 0.015030 34 + 2 3 0.008132 35 + 3 3 -0.021858 36 + 4 3 0.010890 37 + 5 3 0.011234 38 + 6 3 -0.020175 39 + 7 3 0.006444 40 + 8 3 0.013129 41 + 9 3 -0.017618 42 + 10 3 0.002649 43 + 0 4 0.003472 44 + 1 4 -0.001849 45 + 2 4 -0.001967 46 + 3 4 0.003425 47 + 4 4 -0.000424 48 + 5 4 -0.003132 49 + 6 4 0.003034 50 + 7 4 0.001015 51 + 8 4 -0.003825 52 + 9 4 0.002281 53 + 10 4 0.002311 54 + 0 5 0.019558 55 + 1 5 -0.014788 56 + 2 5 -0.008597 57 + 3 5 0.021978 58 + 4 5 -0.010188 59 + 5 5 -0.012120 60 + 6 5 0.020217 61 + 7 5 -0.005270 62 + 8 5 -0.014299 63 + 9 5 0.017477 64 + 10 5 -0.001062 65 + 0 6 0.009644 66 + 1 6 -0.006955 67 + 2 6 -0.002856 68 + 3 6 0.009401 69 + 4 6 -0.005870 70 + 5 6 -0.003560 71 + 6 6 0.008788 72 + 7 6 -0.004663 73 + 8 6 -0.003965 74 + 9 6 0.007983 75 + 10 6 -0.003674 76 + 0 7 -0.012196 77 + 1 7 0.008777 78 + 2 7 0.006113 79 + 3 7 -0.013861 80 + 4 7 0.005181 81 + 5 7 0.009016 82 + 6 7 -0.012663 83 + 7 7 0.001311 84 + 8 7 0.010890 85 + 9 7 -0.010681 86 + 10 7 -0.002025 87 + 0 8 -0.011798 88 + 1 8 0.010977 89 + 2 8 0.005778 90 + 3 8 -0.015898 91 + 4 8 0.008237 92 + 5 8 0.007868 93 + 6 8 -0.014722 94 + 7 8 0.005145 95 + 8 8 0.009268 96 + 9 8 -0.013062 97 + 10 8 0.002624 98 +#!------------------- + + +#! FIELDS idx_phi2 idx_psi2 ves1.targetdist_averages index +#! SET time 12.000000 +#! SET iteration 6 +#! SET type LinearBasisSet +#! SET ndimensions 2 +#! SET ncoeffs_total 99 +#! SET shape_phi2 11 +#! SET shape_psi2 9 + 0 0 1.000000 0 + 1 0 -0.019844 1 + 2 0 -0.010043 2 + 3 0 0.028018 3 + 4 0 -0.013676 4 + 5 0 -0.013785 5 + 6 0 0.026192 6 + 7 0 -0.007972 7 + 8 0 -0.013582 8 + 9 0 0.020767 9 + 10 0 0.001564 10 + 0 1 0.014195 11 + 1 1 -0.011396 12 + 2 1 -0.004867 13 + 3 1 0.015219 14 + 4 1 -0.008620 15 + 5 1 -0.006267 16 + 6 1 0.013257 17 + 7 1 -0.005358 18 + 8 1 -0.007209 19 + 9 1 0.010731 20 + 10 1 -0.002064 21 + 0 2 -0.017916 22 + 1 2 0.013286 23 + 2 2 0.008623 24 + 3 2 -0.020618 25 + 4 2 0.008815 26 + 5 2 0.012359 27 + 6 2 -0.019389 28 + 7 2 0.004461 29 + 8 2 0.014257 30 + 9 2 -0.016845 31 + 10 2 0.000934 32 + 0 3 -0.023574 33 + 1 3 0.018222 34 + 2 3 0.009776 35 + 3 3 -0.026416 36 + 4 3 0.013333 37 + 5 3 0.013414 38 + 6 3 -0.024460 39 + 7 3 0.008281 40 + 8 3 0.015311 41 + 9 3 -0.021213 42 + 10 3 0.003955 43 + 0 4 0.003582 44 + 1 4 -0.001628 45 + 2 4 -0.002560 46 + 3 4 0.003758 47 + 4 4 0.000144 48 + 5 4 -0.004140 49 + 6 4 0.003439 50 + 7 4 0.001801 51 + 8 4 -0.004968 52 + 9 4 0.002637 53 + 10 4 0.003106 54 + 0 5 0.022853 55 + 1 5 -0.017081 56 + 2 5 -0.010553 57 + 3 5 0.026072 58 + 4 5 -0.011743 59 + 5 5 -0.014913 60 + 6 5 0.024422 61 + 7 5 -0.006405 62 + 8 5 -0.017188 63 + 9 5 0.021248 64 + 10 5 -0.002043 65 + 0 6 0.010971 66 + 1 6 -0.007880 67 + 2 6 -0.003750 68 + 3 6 0.011403 69 + 4 6 -0.006822 70 + 5 6 -0.004806 71 + 6 6 0.011269 72 + 7 6 -0.006132 73 + 8 6 -0.005096 74 + 9 6 0.010721 75 + 10 6 -0.005893 76 + 0 7 -0.014912 77 + 1 7 0.011007 78 + 2 7 0.006800 79 + 3 7 -0.016384 80 + 4 7 0.006582 81 + 5 7 0.009761 82 + 6 7 -0.014202 83 + 7 7 0.001499 84 + 8 7 0.011807 85 + 9 7 -0.011133 86 + 10 7 -0.003271 87 + 0 8 -0.015072 88 + 1 8 0.013838 89 + 2 8 0.006442 90 + 3 8 -0.019191 91 + 4 8 0.010730 92 + 5 8 0.008438 93 + 6 8 -0.017364 94 + 7 8 0.006999 95 + 8 8 0.009820 96 + 9 8 -0.014943 97 + 10 8 0.003650 98 +#!------------------- + + +#! FIELDS idx_phi2 idx_psi2 ves1.targetdist_averages index +#! SET time 14.000000 +#! SET iteration 7 +#! SET type LinearBasisSet +#! SET ndimensions 2 +#! SET ncoeffs_total 99 +#! SET shape_phi2 11 +#! SET shape_psi2 9 + 0 0 1.000000 0 + 1 0 -0.023260 1 + 2 0 -0.011080 2 + 3 0 0.032127 3 + 4 0 -0.016401 4 + 5 0 -0.014839 5 + 6 0 0.029360 6 + 7 0 -0.009707 7 + 8 0 -0.014692 8 + 9 0 0.022914 9 + 10 0 0.000844 10 + 0 1 0.017547 11 + 1 1 -0.014387 12 + 2 1 -0.005421 13 + 3 1 0.018487 14 + 4 1 -0.011163 15 + 5 1 -0.006650 16 + 6 1 0.015631 17 + 7 1 -0.007037 18 + 8 1 -0.007665 19 + 9 1 0.012184 20 + 10 1 -0.002676 21 + 0 2 -0.018287 22 + 1 2 0.013355 23 + 2 2 0.009288 24 + 3 2 -0.021277 25 + 4 2 0.008698 26 + 5 2 0.013349 27 + 6 2 -0.020323 28 + 7 2 0.004506 29 + 8 2 0.015063 30 + 9 2 -0.017768 31 + 10 2 0.001282 32 + 0 3 -0.025222 33 + 1 3 0.019701 34 + 2 3 0.010346 35 + 3 3 -0.028087 36 + 4 3 0.014733 37 + 5 3 0.013968 38 + 6 3 -0.026040 39 + 7 3 0.009736 40 + 8 3 0.015530 41 + 9 3 -0.022518 42 + 10 3 0.005438 43 + 0 4 0.003896 44 + 1 4 -0.001519 45 + 2 4 -0.003397 46 + 3 4 0.004348 47 + 4 4 0.000788 48 + 5 4 -0.005635 49 + 6 4 0.004114 50 + 7 4 0.002965 51 + 8 4 -0.006910 52 + 9 4 0.003355 53 + 10 4 0.004576 54 + 0 5 0.025082 55 + 1 5 -0.018582 56 + 2 5 -0.012269 57 + 3 5 0.028809 58 + 4 5 -0.012558 59 + 5 5 -0.017497 60 + 6 5 0.027288 61 + 7 5 -0.006683 62 + 8 5 -0.020129 63 + 9 5 0.024023 64 + 10 5 -0.002017 65 + 0 6 0.012798 66 + 1 6 -0.009191 67 + 2 6 -0.004893 68 + 3 6 0.013862 69 + 4 6 -0.007925 70 + 5 6 -0.006432 71 + 6 6 0.013984 72 + 7 6 -0.007319 73 + 8 6 -0.006874 74 + 9 6 0.013575 75 + 10 6 -0.007375 76 + 0 7 -0.015059 77 + 1 7 0.011201 78 + 2 7 0.006591 79 + 3 7 -0.016096 80 + 4 7 0.006459 81 + 5 7 0.009377 82 + 6 7 -0.013389 83 + 7 7 0.000864 84 + 8 7 0.011340 85 + 9 7 -0.009772 86 + 10 7 -0.004586 87 + 0 8 -0.015718 88 + 1 8 0.014523 89 + 2 8 0.006285 90 + 3 8 -0.019566 91 + 4 8 0.011348 92 + 5 8 0.008091 93 + 6 8 -0.017454 94 + 7 8 0.007480 95 + 8 8 0.009320 96 + 9 8 -0.014679 97 + 10 8 0.003773 98 +#!------------------- + + +#! FIELDS idx_phi2 idx_psi2 ves1.targetdist_averages index +#! SET time 16.000000 +#! SET iteration 8 +#! SET type LinearBasisSet +#! SET ndimensions 2 +#! SET ncoeffs_total 99 +#! SET shape_phi2 11 +#! SET shape_psi2 9 + 0 0 1.000000 0 + 1 0 -0.026628 1 + 2 0 -0.011250 2 + 3 0 0.034459 3 + 4 0 -0.017847 4 + 5 0 -0.016306 5 + 6 0 0.032351 6 + 7 0 -0.011173 7 + 8 0 -0.015998 8 + 9 0 0.025275 9 + 10 0 -0.000329 10 + 0 1 0.020582 11 + 1 1 -0.017379 12 + 2 1 -0.004708 13 + 3 1 0.019510 14 + 4 1 -0.011882 15 + 5 1 -0.007732 16 + 6 1 0.017857 17 + 7 1 -0.008412 18 + 8 1 -0.008339 19 + 9 1 0.013856 20 + 10 1 -0.003963 21 + 0 2 -0.018180 22 + 1 2 0.012650 23 + 2 2 0.010995 24 + 3 2 -0.023174 25 + 4 2 0.009820 26 + 5 2 0.013293 27 + 6 2 -0.020753 28 + 7 2 0.004506 29 + 8 2 0.015494 30 + 9 2 -0.018073 31 + 10 2 0.000681 32 + 0 3 -0.025508 33 + 1 3 0.019579 34 + 2 3 0.011649 35 + 3 3 -0.029963 36 + 4 3 0.016464 37 + 5 3 0.013431 38 + 6 3 -0.026418 39 + 7 3 0.010638 40 + 8 3 0.015154 41 + 9 3 -0.022622 42 + 10 3 0.005614 43 + 0 4 0.005237 44 + 1 4 -0.002632 45 + 2 4 -0.003502 46 + 3 4 0.004698 47 + 4 4 0.001483 48 + 5 4 -0.007663 49 + 6 4 0.005611 50 + 7 4 0.003596 51 + 8 4 -0.009131 52 + 9 4 0.004994 53 + 10 4 0.004948 54 + 0 5 0.027005 55 + 1 5 -0.020058 56 + 2 5 -0.013237 57 + 3 5 0.030569 58 + 4 5 -0.012924 59 + 5 5 -0.019643 60 + 6 5 0.029519 61 + 7 5 -0.006836 62 + 8 5 -0.022533 63 + 9 5 0.026315 64 + 10 5 -0.002226 65 + 0 6 0.013668 66 + 1 6 -0.009715 67 + 2 6 -0.005726 68 + 3 6 0.015300 69 + 4 6 -0.008663 70 + 5 6 -0.007226 71 + 6 6 0.015346 72 + 7 6 -0.007935 73 + 8 6 -0.007862 74 + 9 6 0.015079 75 + 10 6 -0.008164 76 + 0 7 -0.015271 77 + 1 7 0.011732 78 + 2 7 0.005754 79 + 3 7 -0.015063 80 + 4 7 0.005701 81 + 5 7 0.009480 82 + 6 7 -0.012898 83 + 7 7 0.000431 84 + 8 7 0.011067 85 + 9 7 -0.009041 86 + 10 7 -0.004949 87 + 0 8 -0.015872 88 + 1 8 0.015244 89 + 2 8 0.004878 90 + 3 8 -0.017883 91 + 4 8 0.010408 92 + 5 8 0.008161 93 + 6 8 -0.017124 94 + 7 8 0.007602 95 + 8 8 0.008724 96 + 9 8 -0.014405 97 + 10 8 0.004550 98 +#!------------------- + + +#! FIELDS idx_phi2 idx_psi2 ves1.targetdist_averages index +#! SET time 18.000000 +#! SET iteration 9 +#! SET type LinearBasisSet +#! SET ndimensions 2 +#! SET ncoeffs_total 99 +#! SET shape_phi2 11 +#! SET shape_psi2 9 + 0 0 1.000000 0 + 1 0 -0.030156 1 + 2 0 -0.011007 2 + 3 0 0.036370 3 + 4 0 -0.019251 4 + 5 0 -0.017280 5 + 6 0 0.034380 6 + 7 0 -0.011968 7 + 8 0 -0.017551 8 + 9 0 0.027472 9 + 10 0 -0.001086 10 + 0 1 0.023537 11 + 1 1 -0.020478 12 + 2 1 -0.003417 13 + 3 1 0.019909 14 + 4 1 -0.012510 15 + 5 1 -0.008046 16 + 6 1 0.018761 17 + 7 1 -0.008740 18 + 8 1 -0.009266 19 + 9 1 0.015183 20 + 10 1 -0.004532 21 + 0 2 -0.018023 22 + 1 2 0.011760 23 + 2 2 0.013194 24 + 3 2 -0.025533 25 + 4 2 0.010922 26 + 5 2 0.013905 27 + 6 2 -0.022197 28 + 7 2 0.005330 29 + 8 2 0.015759 30 + 9 2 -0.018774 31 + 10 2 0.000707 32 + 0 3 -0.025396 33 + 1 3 0.019002 34 + 2 3 0.013114 35 + 3 3 -0.031714 36 + 4 3 0.017852 37 + 5 3 0.013207 38 + 6 3 -0.027055 39 + 7 3 0.011669 40 + 8 3 0.014682 41 + 9 3 -0.022702 42 + 10 3 0.005874 43 + 0 4 0.006907 44 + 1 4 -0.004025 45 + 2 4 -0.003740 46 + 3 4 0.005548 47 + 4 4 0.001758 48 + 5 4 -0.009694 49 + 6 4 0.007525 50 + 7 4 0.003729 51 + 8 4 -0.011206 52 + 9 4 0.006914 53 + 10 4 0.004871 54 + 0 5 0.028486 55 + 1 5 -0.021011 56 + 2 5 -0.014378 57 + 3 5 0.032325 58 + 4 5 -0.013192 59 + 5 5 -0.021841 60 + 6 5 0.032020 61 + 7 5 -0.007502 62 + 8 5 -0.024337 63 + 9 5 0.028443 64 + 10 5 -0.002844 65 + 0 6 0.013396 66 + 1 6 -0.009065 67 + 2 6 -0.006722 68 + 3 6 0.016064 69 + 4 6 -0.008736 70 + 5 6 -0.008119 71 + 6 6 0.016451 72 + 7 6 -0.008783 73 + 8 6 -0.008022 74 + 9 6 0.015783 75 + 10 6 -0.009024 76 + 0 7 -0.016275 77 + 1 7 0.013146 78 + 2 7 0.004620 79 + 3 7 -0.014350 80 + 4 7 0.005452 81 + 5 7 0.009193 82 + 6 7 -0.012274 83 + 7 7 -0.000339 84 + 8 7 0.011384 85 + 9 7 -0.008802 86 + 10 7 -0.005483 87 + 0 8 -0.015945 88 + 1 8 0.015998 89 + 2 8 0.003058 90 + 3 8 -0.015722 91 + 4 8 0.009420 92 + 5 8 0.007622 93 + 6 8 -0.015852 94 + 7 8 0.006982 95 + 8 8 0.008273 96 + 9 8 -0.013743 97 + 10 8 0.004730 98 +#!------------------- + + +#! FIELDS idx_phi2 idx_psi2 ves1.targetdist_averages index +#! SET time 20.000000 +#! SET iteration 10 +#! SET type LinearBasisSet +#! SET ndimensions 2 +#! SET ncoeffs_total 99 +#! SET shape_phi2 11 +#! SET shape_psi2 9 + 0 0 1.000000 0 + 1 0 -0.034343 1 + 2 0 -0.011154 2 + 3 0 0.039442 3 + 4 0 -0.021403 4 + 5 0 -0.018591 5 + 6 0 0.037423 6 + 7 0 -0.013394 7 + 8 0 -0.019417 8 + 9 0 0.030554 9 + 10 0 -0.002368 10 + 0 1 0.026836 11 + 1 1 -0.023810 12 + 2 1 -0.002494 13 + 3 1 0.021032 14 + 4 1 -0.013558 15 + 5 1 -0.008580 16 + 6 1 0.020211 17 + 7 1 -0.009343 18 + 8 1 -0.010435 19 + 9 1 0.017012 20 + 10 1 -0.005317 21 + 0 2 -0.018871 22 + 1 2 0.011810 23 + 2 2 0.015411 24 + 3 2 -0.028685 25 + 4 2 0.012609 26 + 5 2 0.014823 27 + 6 2 -0.024536 28 + 7 2 0.006761 29 + 8 2 0.016270 30 + 9 2 -0.020241 31 + 10 2 0.001278 32 + 0 3 -0.026686 33 + 1 3 0.019649 34 + 2 3 0.014824 35 + 3 3 -0.034761 36 + 4 3 0.020001 37 + 5 3 0.013611 38 + 6 3 -0.029096 39 + 7 3 0.013395 40 + 8 3 0.014837 41 + 9 3 -0.024020 42 + 10 3 0.006728 43 + 0 4 0.008401 44 + 1 4 -0.005306 45 + 2 4 -0.003912 46 + 3 4 0.006344 47 + 4 4 0.001865 48 + 5 4 -0.011331 49 + 6 4 0.009178 50 + 7 4 0.003700 51 + 8 4 -0.012856 52 + 9 4 0.008569 53 + 10 4 0.004633 54 + 0 5 0.031100 55 + 1 5 -0.022966 56 + 2 5 -0.015737 57 + 3 5 0.035314 58 + 4 5 -0.014438 59 + 5 5 -0.024134 60 + 6 5 0.035530 61 + 7 5 -0.008957 62 + 8 5 -0.026239 63 + 9 5 0.031415 64 + 10 5 -0.004083 65 + 0 6 0.013912 66 + 1 6 -0.009121 67 + 2 6 -0.007830 68 + 3 6 0.017557 69 + 4 6 -0.009313 70 + 5 6 -0.009197 71 + 6 6 0.018184 72 + 7 6 -0.009945 73 + 8 6 -0.008438 74 + 9 6 0.017005 75 + 10 6 -0.010027 76 + 0 7 -0.017924 77 + 1 7 0.015039 78 + 2 7 0.003851 79 + 3 7 -0.014603 80 + 4 7 0.005868 81 + 5 7 0.009169 82 + 6 7 -0.012525 83 + 7 7 -0.000473 84 + 8 7 0.011952 85 + 9 7 -0.009377 86 + 10 7 -0.005418 87 + 0 8 -0.017246 88 + 1 8 0.017660 89 + 2 8 0.001909 90 + 3 8 -0.015257 91 + 4 8 0.009469 92 + 5 8 0.007620 93 + 6 8 -0.015995 94 + 7 8 0.007115 95 + 8 8 0.008471 96 + 9 8 -0.014333 97 + 10 8 0.005427 98 +#!------------------- + + diff --git a/regtest/ves/rt-le-2d-legendre-scaled-welltempered/targetdist.ves1.iter-10.data.reference b/regtest/ves/rt-le-2d-legendre-scaled-welltempered/targetdist.ves1.iter-10.data.reference new file mode 100644 index 0000000000000000000000000000000000000000..b3efe7d21d4d12f872aeaf5ff6acf2e55c8b7e3b --- /dev/null +++ b/regtest/ves/rt-le-2d-legendre-scaled-welltempered/targetdist.ves1.iter-10.data.reference @@ -0,0 +1,10310 @@ +#! FIELDS phi2 psi2 targetdist +#! SET min_phi2 -pi +#! SET max_phi2 pi +#! SET nbins_phi2 101 +#! SET periodic_phi2 false +#! SET min_psi2 -pi +#! SET max_psi2 pi +#! SET nbins_psi2 101 +#! SET periodic_psi2 false + -3.141592654 -3.141592654 0.022613639 + -3.078760801 -3.141592654 0.019911096 + -3.015928947 -3.141592654 0.018936108 + -2.953097094 -3.141592654 0.018920376 + -2.890265241 -3.141592654 0.019452312 + -2.827433388 -3.141592654 0.020268350 + -2.764601535 -3.141592654 0.021176298 + -2.701769682 -3.141592654 0.022030154 + -2.638937829 -3.141592654 0.022724852 + -2.576105976 -3.141592654 0.023196297 + -2.513274123 -3.141592654 0.023419755 + -2.450442270 -3.141592654 0.023404314 + -2.387610417 -3.141592654 0.023184068 + -2.324778564 -3.141592654 0.022807986 + -2.261946711 -3.141592654 0.022330543 + -2.199114858 -3.141592654 0.021804461 + -2.136283004 -3.141592654 0.021276040 + -2.073451151 -3.141592654 0.020782883 + -2.010619298 -3.141592654 0.020353417 + -1.947787445 -3.141592654 0.020007540 + -1.884955592 -3.141592654 0.019757815 + -1.822123739 -3.141592654 0.019610795 + -1.759291886 -3.141592654 0.019568221 + -1.696460033 -3.141592654 0.019627984 + -1.633628180 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3.141592654 0.022762991 + 3.078760801 3.141592654 0.022015983 + 3.141592654 3.141592654 0.020737391 diff --git a/regtest/ves/rt-le-2d-legendre-scaled-welltempered/targetdist.ves1.log.iter-10.data.reference b/regtest/ves/rt-le-2d-legendre-scaled-welltempered/targetdist.ves1.log.iter-10.data.reference new file mode 100644 index 0000000000000000000000000000000000000000..2d3979ac63cb432b69aa8563b09dc46f977c3ecd --- /dev/null +++ b/regtest/ves/rt-le-2d-legendre-scaled-welltempered/targetdist.ves1.log.iter-10.data.reference @@ -0,0 +1,10310 @@ +#! FIELDS phi2 psi2 log_targetdist +#! SET min_phi2 -pi +#! SET max_phi2 pi +#! SET nbins_phi2 101 +#! SET periodic_phi2 false +#! SET min_psi2 -pi +#! SET max_psi2 pi +#! SET nbins_psi2 101 +#! 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1.382300768 3.141592654 1.585857286 + 1.445132621 3.141592654 1.590468089 + 1.507964474 3.141592654 1.593296498 + 1.570796327 3.141592654 1.594277516 + 1.633628180 3.141592654 1.593451391 + 1.696460033 3.141592654 1.590960427 + 1.759291886 3.141592654 1.587040250 + 1.822123739 3.141592654 1.582005555 + 1.884955592 3.141592654 1.576230602 + 1.947787445 3.141592654 1.570125028 + 2.010619298 3.141592654 1.564105874 + 2.073451151 3.141592654 1.558567079 + 2.136283004 3.141592654 1.553848123 + 2.199114858 3.141592654 1.550203932 + 2.261946711 3.141592654 1.547778707 + 2.324778564 3.141592654 1.546586831 + 2.387610417 3.141592654 1.546504668 + 2.450442270 3.141592654 1.547277676 + 2.513274123 3.141592654 1.548548003 + 2.576105976 3.141592654 1.549908463 + 2.638937829 3.141592654 1.550989645 + 2.701769682 3.141592654 1.551587760 + 2.764601535 3.141592654 1.551841787 + 2.827433388 3.141592654 1.552469489 + 2.890265241 3.141592654 1.555072925 + 2.953097094 3.141592654 1.562525225 + 3.015928947 3.141592654 1.579451617 + 3.078760801 3.141592654 1.612818932 + 3.141592654 3.141592654 1.672649205 diff --git a/regtest/ves/rt-le-2d-legendre-scaled-welltempered/traj.gro b/regtest/ves/rt-le-2d-legendre-scaled-welltempered/traj.gro new file mode 100644 index 0000000000000000000000000000000000000000..c1c387a0144ec8021b9e5b0453be534f2ca906e2 --- /dev/null +++ b/regtest/ves/rt-le-2d-legendre-scaled-welltempered/traj.gro @@ -0,0 +1,525 @@ +Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 0.00000 + 22 + 1ACE HH31 1 1.474 1.585 1.200 + 1ACE CH3 2 1.483 1.508 1.277 + 1ACE HH32 3 1.476 1.561 1.372 + 1ACE HH33 4 1.578 1.455 1.278 + 1ACE C 5 1.353 1.428 1.279 + 1ACE O 6 1.263 1.449 1.357 + 2ALA N 7 1.343 1.328 1.191 + 2ALA H 8 1.415 1.321 1.120 + 2ALA CA 9 1.233 1.239 1.159 + 2ALA HA 10 1.144 1.302 1.155 + 2ALA CB 11 1.244 1.182 1.013 + 2ALA HB1 12 1.341 1.136 0.992 + 2ALA HB2 13 1.159 1.117 0.994 + 2ALA HB3 14 1.242 1.265 0.942 + 2ALA C 15 1.207 1.140 1.271 + 2ALA O 16 1.214 1.017 1.241 + 3NME N 17 1.191 1.177 1.398 + 3NME H 18 1.192 1.275 1.421 + 3NME CH3 19 1.189 1.086 1.518 + 3NME HH31 20 1.170 0.983 1.487 + 3NME HH32 21 1.283 1.087 1.574 + 3NME HH33 22 1.108 1.127 1.578 + 10.00000 10.00000 10.00000 +Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 1.00000 + 22 + 1ACE HH31 1 1.480 1.571 1.214 + 1ACE CH3 2 1.481 1.493 1.289 + 1ACE HH32 3 1.502 1.528 1.390 + 1ACE HH33 4 1.551 1.417 1.255 + 1ACE C 5 1.344 1.432 1.275 + 1ACE O 6 1.250 1.462 1.345 + 2ALA N 7 1.342 1.327 1.193 + 2ALA H 8 1.430 1.313 1.144 + 2ALA CA 9 1.233 1.244 1.166 + 2ALA HA 10 1.144 1.307 1.173 + 2ALA CB 11 1.240 1.189 1.017 + 2ALA HB1 12 1.327 1.124 1.000 + 2ALA HB2 13 1.150 1.128 1.005 + 2ALA HB3 14 1.251 1.267 0.941 + 2ALA C 15 1.221 1.133 1.271 + 2ALA O 16 1.217 1.015 1.238 + 3NME N 17 1.204 1.174 1.395 + 3NME H 18 1.200 1.275 1.398 + 3NME CH3 19 1.188 1.089 1.516 + 3NME HH31 20 1.083 1.086 1.543 + 3NME HH32 21 1.233 0.990 1.511 + 3NME HH33 22 1.241 1.141 1.596 + 10.00000 10.00000 10.00000 +Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 2.00000 + 22 + 1ACE HH31 1 1.532 1.520 1.209 + 1ACE CH3 2 1.478 1.493 1.300 + 1ACE HH32 3 1.465 1.586 1.356 + 1ACE HH33 4 1.548 1.426 1.350 + 1ACE C 5 1.352 1.423 1.279 + 1ACE O 6 1.252 1.461 1.340 + 2ALA N 7 1.351 1.326 1.190 + 2ALA H 8 1.442 1.293 1.160 + 2ALA CA 9 1.232 1.244 1.160 + 2ALA HA 10 1.146 1.310 1.151 + 2ALA CB 11 1.241 1.190 1.016 + 2ALA HB1 12 1.333 1.132 1.008 + 2ALA HB2 13 1.160 1.123 0.986 + 2ALA HB3 14 1.242 1.280 0.955 + 2ALA C 15 1.203 1.138 1.270 + 2ALA O 16 1.161 1.021 1.240 + 3NME N 17 1.230 1.171 1.396 + 3NME H 18 1.257 1.266 1.417 + 3NME CH3 19 1.217 1.090 1.512 + 3NME HH31 20 1.144 1.011 1.493 + 3NME HH32 21 1.307 1.029 1.526 + 3NME HH33 22 1.212 1.146 1.605 + 10.00000 10.00000 10.00000 +Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 3.00000 + 22 + 1ACE HH31 1 1.439 1.582 1.175 + 1ACE CH3 2 1.474 1.516 1.254 + 1ACE HH32 3 1.480 1.585 1.338 + 1ACE HH33 4 1.569 1.465 1.242 + 1ACE C 5 1.364 1.419 1.280 + 1ACE O 6 1.277 1.446 1.367 + 2ALA N 7 1.358 1.323 1.194 + 2ALA H 8 1.443 1.313 1.140 + 2ALA CA 9 1.235 1.243 1.164 + 2ALA HA 10 1.150 1.310 1.170 + 2ALA CB 11 1.240 1.197 1.019 + 2ALA HB1 12 1.316 1.119 1.016 + 2ALA HB2 13 1.145 1.157 0.982 + 2ALA HB3 14 1.279 1.276 0.955 + 2ALA C 15 1.201 1.137 1.272 + 2ALA O 16 1.172 1.021 1.232 + 3NME N 17 1.218 1.166 1.402 + 3NME H 18 1.240 1.259 1.434 + 3NME CH3 19 1.186 1.086 1.518 + 3NME HH31 20 1.225 0.984 1.527 + 3NME HH32 21 1.193 1.134 1.616 + 3NME HH33 22 1.081 1.058 1.509 + 10.00000 10.00000 10.00000 +Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 4.00000 + 22 + 1ACE HH31 1 1.549 1.508 1.196 + 1ACE CH3 2 1.500 1.486 1.290 + 1ACE HH32 3 1.487 1.571 1.357 + 1ACE HH33 4 1.563 1.415 1.343 + 1ACE C 5 1.362 1.425 1.270 + 1ACE O 6 1.265 1.465 1.340 + 2ALA N 7 1.349 1.324 1.182 + 2ALA H 8 1.432 1.287 1.138 + 2ALA CA 9 1.221 1.249 1.168 + 2ALA HA 10 1.138 1.318 1.184 + 2ALA CB 11 1.201 1.194 1.025 + 2ALA HB1 12 1.276 1.117 1.005 + 2ALA HB2 13 1.096 1.165 1.014 + 2ALA HB3 14 1.229 1.265 0.947 + 2ALA C 15 1.217 1.141 1.275 + 2ALA O 16 1.234 1.024 1.243 + 3NME N 17 1.183 1.174 1.400 + 3NME H 18 1.184 1.274 1.412 + 3NME CH3 19 1.187 1.078 1.509 + 3NME HH31 20 1.248 0.990 1.490 + 3NME HH32 21 1.220 1.120 1.604 + 3NME HH33 22 1.088 1.035 1.527 + 10.00000 10.00000 10.00000 +Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 5.00000 + 22 + 1ACE HH31 1 1.449 1.585 1.168 + 1ACE CH3 2 1.479 1.518 1.248 + 1ACE HH32 3 1.523 1.577 1.328 + 1ACE HH33 4 1.565 1.461 1.213 + 1ACE C 5 1.364 1.422 1.284 + 1ACE O 6 1.305 1.438 1.389 + 2ALA N 7 1.347 1.326 1.187 + 2ALA H 8 1.423 1.328 1.122 + 2ALA CA 9 1.226 1.241 1.162 + 2ALA HA 10 1.139 1.308 1.162 + 2ALA CB 11 1.236 1.193 1.023 + 2ALA HB1 12 1.314 1.117 1.012 + 2ALA HB2 13 1.137 1.167 0.986 + 2ALA HB3 14 1.273 1.278 0.966 + 2ALA C 15 1.195 1.133 1.268 + 2ALA O 16 1.173 1.016 1.239 + 3NME N 17 1.204 1.175 1.393 + 3NME H 18 1.211 1.275 1.403 + 3NME CH3 19 1.188 1.090 1.513 + 3NME HH31 20 1.089 1.044 1.509 + 3NME HH32 21 1.267 1.014 1.509 + 3NME HH33 22 1.189 1.145 1.607 + 10.00000 10.00000 10.00000 +Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 6.00000 + 22 + 1ACE HH31 1 1.517 1.511 1.181 + 1ACE CH3 2 1.490 1.488 1.284 + 1ACE HH32 3 1.482 1.582 1.339 + 1ACE HH33 4 1.569 1.421 1.316 + 1ACE C 5 1.359 1.414 1.282 + 1ACE O 6 1.272 1.447 1.358 + 2ALA N 7 1.351 1.320 1.186 + 2ALA H 8 1.434 1.297 1.133 + 2ALA CA 9 1.220 1.251 1.159 + 2ALA HA 10 1.139 1.323 1.167 + 2ALA CB 11 1.220 1.194 1.018 + 2ALA HB1 12 1.298 1.120 1.003 + 2ALA HB2 13 1.120 1.158 0.994 + 2ALA HB3 14 1.224 1.286 0.960 + 2ALA C 15 1.201 1.139 1.270 + 2ALA O 16 1.190 1.022 1.239 + 3NME N 17 1.203 1.178 1.393 + 3NME H 18 1.207 1.277 1.409 + 3NME CH3 19 1.211 1.102 1.515 + 3NME HH31 20 1.111 1.064 1.534 + 3NME HH32 21 1.275 1.017 1.492 + 3NME HH33 22 1.264 1.151 1.597 + 10.00000 10.00000 10.00000 +Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 7.00000 + 22 + 1ACE HH31 1 1.483 1.590 1.185 + 1ACE CH3 2 1.505 1.501 1.245 + 1ACE HH32 3 1.538 1.533 1.344 + 1ACE HH33 4 1.580 1.430 1.209 + 1ACE C 5 1.379 1.418 1.267 + 1ACE O 6 1.298 1.443 1.349 + 2ALA N 7 1.360 1.320 1.187 + 2ALA H 8 1.426 1.297 1.114 + 2ALA CA 9 1.224 1.253 1.180 + 2ALA HA 10 1.147 1.326 1.205 + 2ALA CB 11 1.174 1.215 1.037 + 2ALA HB1 12 1.245 1.152 0.983 + 2ALA HB2 13 1.084 1.154 1.032 + 2ALA HB3 14 1.153 1.311 0.992 + 2ALA C 15 1.212 1.141 1.280 + 2ALA O 16 1.219 1.022 1.244 + 3NME N 17 1.191 1.176 1.408 + 3NME H 18 1.207 1.275 1.423 + 3NME CH3 19 1.162 1.068 1.509 + 3NME HH31 20 1.229 0.982 1.503 + 3NME HH32 21 1.162 1.109 1.610 + 3NME HH33 22 1.056 1.044 1.499 + 10.00000 10.00000 10.00000 +Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 8.00000 + 22 + 1ACE HH31 1 1.576 1.425 1.169 + 1ACE CH3 2 1.523 1.455 1.260 + 1ACE HH32 3 1.547 1.556 1.294 + 1ACE HH33 4 1.566 1.393 1.338 + 1ACE C 5 1.385 1.422 1.255 + 1ACE O 6 1.308 1.499 1.305 + 2ALA N 7 1.346 1.311 1.189 + 2ALA H 8 1.419 1.248 1.159 + 2ALA CA 9 1.210 1.260 1.193 + 2ALA HA 10 1.139 1.326 1.242 + 2ALA CB 11 1.152 1.252 1.051 + 2ALA HB1 12 1.230 1.210 0.987 + 2ALA HB2 13 1.066 1.185 1.052 + 2ALA HB3 14 1.127 1.354 1.024 + 2ALA C 15 1.206 1.136 1.282 + 2ALA O 16 1.195 1.023 1.229 + 3NME N 17 1.210 1.152 1.420 + 3NME H 18 1.221 1.243 1.463 + 3NME CH3 19 1.185 1.048 1.518 + 3NME HH31 20 1.195 0.948 1.475 + 3NME HH32 21 1.261 1.070 1.593 + 3NME HH33 22 1.088 1.064 1.565 + 10.00000 10.00000 10.00000 +Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 9.00000 + 22 + 1ACE HH31 1 1.515 1.474 1.040 + 1ACE CH3 2 1.535 1.461 1.147 + 1ACE HH32 3 1.561 1.560 1.184 + 1ACE HH33 4 1.612 1.386 1.165 + 1ACE C 5 1.406 1.430 1.217 + 1ACE O 6 1.361 1.502 1.307 + 2ALA N 7 1.345 1.316 1.190 + 2ALA H 8 1.384 1.254 1.121 + 2ALA CA 9 1.217 1.277 1.242 + 2ALA HA 10 1.187 1.348 1.319 + 2ALA CB 11 1.111 1.278 1.134 + 2ALA HB1 12 1.129 1.198 1.062 + 2ALA HB2 13 1.018 1.269 1.189 + 2ALA HB3 14 1.121 1.372 1.079 + 2ALA C 15 1.217 1.133 1.309 + 2ALA O 16 1.293 1.044 1.265 + 3NME N 17 1.132 1.116 1.408 + 3NME H 18 1.076 1.195 1.437 + 3NME CH3 19 1.112 1.003 1.490 + 3NME HH31 20 1.156 0.910 1.456 + 3NME HH32 21 1.153 1.026 1.588 + 3NME HH33 22 1.005 0.985 1.500 + 10.00000 10.00000 10.00000 +Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 10.00000 + 22 + 1ACE HH31 1 1.536 1.485 1.135 + 1ACE CH3 2 1.521 1.460 1.240 + 1ACE HH32 3 1.528 1.557 1.289 + 1ACE HH33 4 1.602 1.397 1.276 + 1ACE C 5 1.385 1.401 1.261 + 1ACE O 6 1.341 1.416 1.373 + 2ALA N 7 1.322 1.332 1.167 + 2ALA H 8 1.364 1.316 1.076 + 2ALA CA 9 1.190 1.273 1.177 + 2ALA HA 10 1.125 1.352 1.216 + 2ALA CB 11 1.134 1.230 1.038 + 2ALA HB1 12 1.167 1.128 1.016 + 2ALA HB2 13 1.026 1.238 1.046 + 2ALA HB3 14 1.174 1.287 0.953 + 2ALA C 15 1.183 1.157 1.283 + 2ALA O 16 1.111 1.061 1.259 + 3NME N 17 1.264 1.157 1.396 + 3NME H 18 1.320 1.241 1.405 + 3NME CH3 19 1.264 1.070 1.510 + 3NME HH31 20 1.163 1.057 1.548 + 3NME HH32 21 1.311 0.974 1.487 + 3NME HH33 22 1.326 1.109 1.592 + 10.00000 10.00000 10.00000 +Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 11.00000 + 22 + 1ACE HH31 1 1.607 1.359 1.178 + 1ACE CH3 2 1.535 1.442 1.176 + 1ACE HH32 3 1.521 1.470 1.072 + 1ACE HH33 4 1.569 1.533 1.224 + 1ACE C 5 1.402 1.412 1.242 + 1ACE O 6 1.368 1.454 1.350 + 2ALA N 7 1.319 1.332 1.177 + 2ALA H 8 1.363 1.279 1.103 + 2ALA CA 9 1.194 1.289 1.231 + 2ALA HA 10 1.153 1.355 1.308 + 2ALA CB 11 1.092 1.300 1.113 + 2ALA HB1 12 1.137 1.243 1.032 + 2ALA HB2 13 1.001 1.243 1.131 + 2ALA HB3 14 1.070 1.405 1.095 + 2ALA C 15 1.198 1.143 1.290 + 2ALA O 16 1.237 1.057 1.213 + 3NME N 17 1.171 1.126 1.422 + 3NME H 18 1.164 1.213 1.472 + 3NME CH3 19 1.200 1.009 1.496 + 3NME HH31 20 1.118 0.938 1.493 + 3NME HH32 21 1.284 0.953 1.454 + 3NME HH33 22 1.230 1.031 1.598 + 10.00000 10.00000 10.00000 +Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 12.00000 + 22 + 1ACE HH31 1 1.491 1.569 1.138 + 1ACE CH3 2 1.511 1.462 1.134 + 1ACE HH32 3 1.614 1.449 1.166 + 1ACE HH33 4 1.495 1.444 1.028 + 1ACE C 5 1.416 1.394 1.229 + 1ACE O 6 1.445 1.392 1.345 + 2ALA N 7 1.299 1.357 1.181 + 2ALA H 8 1.278 1.358 1.082 + 2ALA CA 9 1.196 1.301 1.267 + 2ALA HA 10 1.185 1.364 1.355 + 2ALA CB 11 1.063 1.319 1.182 + 2ALA HB1 12 1.057 1.248 1.100 + 2ALA HB2 13 0.976 1.288 1.240 + 2ALA HB3 14 1.037 1.423 1.161 + 2ALA C 15 1.226 1.161 1.304 + 2ALA O 16 1.317 1.094 1.258 + 3NME N 17 1.135 1.110 1.387 + 3NME H 18 1.064 1.174 1.419 + 3NME CH3 19 1.121 0.972 1.429 + 3NME HH31 20 1.163 0.900 1.358 + 3NME HH32 21 1.177 0.954 1.520 + 3NME HH33 22 1.016 0.942 1.428 + 10.00000 10.00000 10.00000 +Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 13.00000 + 22 + 1ACE HH31 1 1.528 1.537 1.077 + 1ACE CH3 2 1.543 1.448 1.137 + 1ACE HH32 3 1.634 1.463 1.195 + 1ACE HH33 4 1.560 1.362 1.072 + 1ACE C 5 1.421 1.428 1.229 + 1ACE O 6 1.396 1.520 1.301 + 2ALA N 7 1.355 1.314 1.219 + 2ALA H 8 1.385 1.241 1.156 + 2ALA CA 9 1.249 1.276 1.311 + 2ALA HA 10 1.297 1.288 1.409 + 2ALA CB 11 1.122 1.359 1.284 + 2ALA HB1 12 1.072 1.325 1.193 + 2ALA HB2 13 1.053 1.352 1.367 + 2ALA HB3 14 1.153 1.463 1.275 + 2ALA C 15 1.204 1.131 1.290 + 2ALA O 16 1.225 1.070 1.185 + 3NME N 17 1.131 1.077 1.382 + 3NME H 18 1.104 1.132 1.463 + 3NME CH3 19 1.083 0.939 1.380 + 3NME HH31 20 1.012 0.925 1.298 + 3NME HH32 21 1.168 0.871 1.372 + 3NME HH33 22 1.036 0.915 1.475 + 10.00000 10.00000 10.00000 +Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 14.00000 + 22 + 1ACE HH31 1 1.543 1.468 1.123 + 1ACE CH3 2 1.548 1.443 1.229 + 1ACE HH32 3 1.566 1.540 1.276 + 1ACE HH33 4 1.634 1.382 1.257 + 1ACE C 5 1.420 1.385 1.285 + 1ACE O 6 1.412 1.375 1.404 + 2ALA N 7 1.324 1.361 1.200 + 2ALA H 8 1.345 1.354 1.101 + 2ALA CA 9 1.189 1.323 1.244 + 2ALA HA 10 1.163 1.394 1.323 + 2ALA CB 11 1.094 1.344 1.125 + 2ALA HB1 12 1.098 1.270 1.045 + 2ALA HB2 13 0.995 1.352 1.170 + 2ALA HB3 14 1.120 1.440 1.079 + 2ALA C 15 1.166 1.169 1.284 + 2ALA O 16 1.055 1.145 1.330 + 3NME N 17 1.263 1.077 1.279 + 3NME H 18 1.356 1.102 1.247 + 3NME CH3 19 1.246 0.942 1.335 + 3NME HH31 20 1.142 0.911 1.345 + 3NME HH32 21 1.293 0.868 1.270 + 3NME HH33 22 1.292 0.934 1.434 + 10.00000 10.00000 10.00000 +Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 15.00000 + 22 + 1ACE HH31 1 1.508 1.417 1.043 + 1ACE CH3 2 1.539 1.448 1.143 + 1ACE HH32 3 1.565 1.553 1.146 + 1ACE HH33 4 1.630 1.395 1.169 + 1ACE C 5 1.438 1.410 1.253 + 1ACE O 6 1.429 1.471 1.356 + 2ALA N 7 1.348 1.327 1.217 + 2ALA H 8 1.362 1.285 1.126 + 2ALA CA 9 1.233 1.289 1.298 + 2ALA HA 10 1.269 1.295 1.401 + 2ALA CB 11 1.107 1.379 1.286 + 2ALA HB1 12 1.057 1.360 1.191 + 2ALA HB2 13 1.034 1.369 1.366 + 2ALA HB3 14 1.141 1.482 1.282 + 2ALA C 15 1.192 1.141 1.266 + 2ALA O 16 1.220 1.089 1.156 + 3NME N 17 1.131 1.075 1.364 + 3NME H 18 1.117 1.126 1.450 + 3NME CH3 19 1.090 0.931 1.376 + 3NME HH31 20 1.156 0.880 1.446 + 3NME HH32 21 0.996 0.929 1.431 + 3NME HH33 22 1.090 0.874 1.283 + 10.00000 10.00000 10.00000 +Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 16.00000 + 22 + 1ACE HH31 1 1.587 1.386 1.166 + 1ACE CH3 2 1.554 1.425 1.262 + 1ACE HH32 3 1.559 1.534 1.266 + 1ACE HH33 4 1.627 1.390 1.335 + 1ACE C 5 1.417 1.372 1.300 + 1ACE O 6 1.390 1.364 1.421 + 2ALA N 7 1.334 1.344 1.205 + 2ALA H 8 1.365 1.367 1.111 + 2ALA CA 9 1.190 1.324 1.235 + 2ALA HA 10 1.160 1.386 1.319 + 2ALA CB 11 1.105 1.363 1.112 + 2ALA HB1 12 1.129 1.297 1.029 + 2ALA HB2 13 0.999 1.351 1.131 + 2ALA HB3 14 1.125 1.467 1.088 + 2ALA C 15 1.162 1.180 1.282 + 2ALA O 16 1.054 1.128 1.258 + 3NME N 17 1.261 1.106 1.318 + 3NME H 18 1.349 1.152 1.336 + 3NME CH3 19 1.250 0.960 1.324 + 3NME HH31 20 1.264 0.908 1.229 + 3NME HH32 21 1.322 0.926 1.399 + 3NME HH33 22 1.153 0.923 1.357 + 10.00000 10.00000 10.00000 +Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 17.00000 + 22 + 1ACE HH31 1 1.614 1.382 1.173 + 1ACE CH3 2 1.559 1.432 1.253 + 1ACE HH32 3 1.547 1.532 1.213 + 1ACE HH33 4 1.625 1.444 1.339 + 1ACE C 5 1.426 1.380 1.288 + 1ACE O 6 1.411 1.348 1.406 + 2ALA N 7 1.325 1.370 1.200 + 2ALA H 8 1.341 1.388 1.102 + 2ALA CA 9 1.189 1.318 1.239 + 2ALA HA 10 1.170 1.358 1.338 + 2ALA CB 11 1.084 1.388 1.158 + 2ALA HB1 12 1.113 1.369 1.055 + 2ALA HB2 13 0.994 1.336 1.189 + 2ALA HB3 14 1.075 1.493 1.186 + 2ALA C 15 1.170 1.163 1.252 + 2ALA O 16 1.097 1.103 1.171 + 3NME N 17 1.235 1.099 1.349 + 3NME H 18 1.305 1.153 1.399 + 3NME CH3 19 1.220 0.964 1.393 + 3NME HH31 20 1.315 0.912 1.406 + 3NME HH32 21 1.168 0.953 1.489 + 3NME HH33 22 1.178 0.897 1.318 + 10.00000 10.00000 10.00000 +Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 18.00000 + 22 + 1ACE HH31 1 1.555 1.419 1.126 + 1ACE CH3 2 1.554 1.431 1.235 + 1ACE HH32 3 1.554 1.535 1.267 + 1ACE HH33 4 1.638 1.381 1.283 + 1ACE C 5 1.423 1.378 1.292 + 1ACE O 6 1.416 1.347 1.409 + 2ALA N 7 1.322 1.351 1.211 + 2ALA H 8 1.350 1.370 1.115 + 2ALA CA 9 1.185 1.318 1.251 + 2ALA HA 10 1.171 1.358 1.352 + 2ALA CB 11 1.091 1.400 1.149 + 2ALA HB1 12 1.059 1.346 1.060 + 2ALA HB2 13 1.008 1.443 1.205 + 2ALA HB3 14 1.154 1.480 1.109 + 2ALA C 15 1.163 1.166 1.255 + 2ALA O 16 1.060 1.108 1.214 + 3NME N 17 1.255 1.102 1.328 + 3NME H 18 1.335 1.159 1.354 + 3NME CH3 19 1.246 0.964 1.369 + 3NME HH31 20 1.154 0.913 1.344 + 3NME HH32 21 1.323 0.899 1.327 + 3NME HH33 22 1.251 0.953 1.477 + 10.00000 10.00000 10.00000 +Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 19.00000 + 22 + 1ACE HH31 1 1.559 1.326 1.133 + 1ACE CH3 2 1.552 1.413 1.200 + 1ACE HH32 3 1.538 1.504 1.142 + 1ACE HH33 4 1.631 1.428 1.273 + 1ACE C 5 1.426 1.375 1.280 + 1ACE O 6 1.428 1.345 1.398 + 2ALA N 7 1.319 1.363 1.209 + 2ALA H 8 1.322 1.382 1.110 + 2ALA CA 9 1.191 1.329 1.265 + 2ALA HA 10 1.186 1.364 1.368 + 2ALA CB 11 1.075 1.391 1.178 + 2ALA HB1 12 1.098 1.383 1.072 + 2ALA HB2 13 0.980 1.348 1.211 + 2ALA HB3 14 1.066 1.499 1.192 + 2ALA C 15 1.169 1.174 1.275 + 2ALA O 16 1.086 1.118 1.203 + 3NME N 17 1.233 1.105 1.363 + 3NME H 18 1.312 1.150 1.405 + 3NME CH3 19 1.242 0.956 1.350 + 3NME HH31 20 1.219 0.899 1.440 + 3NME HH32 21 1.165 0.918 1.284 + 3NME HH33 22 1.333 0.921 1.301 + 10.00000 10.00000 10.00000 +Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 20.00000 + 22 + 1ACE HH31 1 1.622 1.459 1.287 + 1ACE CH3 2 1.546 1.434 1.214 + 1ACE HH32 3 1.578 1.365 1.135 + 1ACE HH33 4 1.509 1.531 1.180 + 1ACE C 5 1.430 1.358 1.283 + 1ACE O 6 1.444 1.310 1.394 + 2ALA N 7 1.315 1.370 1.215 + 2ALA H 8 1.323 1.427 1.132 + 2ALA CA 9 1.178 1.334 1.258 + 2ALA HA 10 1.163 1.376 1.357 + 2ALA CB 11 1.079 1.393 1.158 + 2ALA HB1 12 1.096 1.348 1.060 + 2ALA HB2 13 0.979 1.367 1.192 + 2ALA HB3 14 1.087 1.501 1.165 + 2ALA C 15 1.163 1.177 1.270 + 2ALA O 16 1.073 1.114 1.216 + 3NME N 17 1.249 1.110 1.347 + 3NME H 18 1.324 1.165 1.388 + 3NME CH3 19 1.242 0.964 1.360 + 3NME HH31 20 1.325 0.920 1.416 + 3NME HH32 21 1.151 0.938 1.414 + 3NME HH33 22 1.221 0.913 1.266 + 10.00000 10.00000 10.00000