From 6f1ccf4c0b293e1a5ef50022ddbefd60931d4d7e Mon Sep 17 00:00:00 2001 From: Tristan Youngs Date: Fri, 13 Mar 2026 15:36:05 +0000 Subject: [PATCH 1/4] Remove old unit test - not being reimplemented. --- .../data/dissolve/input/md-benzene.10.forces | 2402 --- .../input/md-benzene.8.reference.restart | 12025 ---------------- tests/data/dissolve/input/md-benzene.txt | 174 - tests/modules/CMakeLists.txt | 1 - tests/modules/md.cpp | 27 - 5 files changed, 14629 deletions(-) delete mode 100644 tests/data/dissolve/input/md-benzene.10.forces delete mode 100644 tests/data/dissolve/input/md-benzene.8.reference.restart delete mode 100755 tests/data/dissolve/input/md-benzene.txt delete mode 100644 tests/modules/md.cpp diff --git a/tests/data/dissolve/input/md-benzene.10.forces b/tests/data/dissolve/input/md-benzene.10.forces deleted file mode 100644 index dc0f991401..0000000000 --- a/tests/data/dissolve/input/md-benzene.10.forces +++ /dev/null @@ -1,2402 +0,0 @@ -# Atom FX FY FZ -2400 - 1 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1.41139722e+02 3.01118890e+03 - 1847 -3.75446288e+02 -1.88451219e+03 -7.41453391e+02 - 1848 8.59560855e+02 1.31000727e+03 -4.07763745e+02 - 1849 1.12189228e+04 8.13449725e+03 9.44251229e+03 - 1850 8.38762718e+03 -1.52541862e+04 -4.87450182e+03 - 1851 -2.50434011e+04 7.53267923e+03 -7.95004838e+03 - 1852 2.22981104e+04 -5.19453641e+03 -8.91843128e+03 - 1853 -1.74033746e+03 9.60850194e+03 3.49716586e+04 - 1854 -1.80054885e+04 -1.22381716e+02 -1.01135300e+04 - 1855 -2.52893398e+02 -1.38701329e+03 -4.22926410e+03 - 1856 1.17134206e+03 -1.43186312e+03 -3.72989038e+02 - 1857 9.95112964e+02 1.04386951e+03 -6.22634803e+03 - 1858 -8.13275356e+01 -1.02824160e+03 -8.72319593e+01 - 1859 -4.64739044e+03 -5.40964814e+02 -6.83587064e+02 - 1860 2.02750518e+03 2.46561681e+03 -1.37520978e+03 - 1861 -6.28151911e+03 -2.16348055e+03 -5.61419533e+03 - 1862 -1.09093931e+04 -1.78676290e+03 -8.02318563e+02 - 1863 6.36698421e+03 -3.56230349e+03 5.84063128e+03 - 1864 -3.73483518e+03 2.48813109e+03 -1.00922998e+04 - 1865 -1.16301591e+04 -7.55808480e+03 1.95863637e+03 - 1866 1.08655493e+04 9.40377787e+03 -4.30471704e+03 - 1867 2.79132587e+03 3.18336183e+03 7.50454448e+02 - 1868 1.86224039e+03 -3.99542232e+02 3.40817311e+02 - 1869 1.20718562e+03 3.75790723e+03 3.86267662e+02 - 1870 -1.76257146e+03 -2.70675867e+03 8.45512130e+02 - 1871 1.07878225e+04 -1.64340559e+03 1.06150920e+04 - 1872 1.15046316e+03 -4.90867502e+02 -1.15799682e+03 - 1873 5.27502227e+03 1.44683310e+04 6.72016302e+03 - 1874 -7.81362042e+03 -3.20859154e+04 -1.23420751e+04 - 1875 9.40571547e+03 3.56542245e+04 1.07075334e+04 - 1876 1.62651032e+03 -6.29397328e+02 -7.03895726e+03 - 1877 -1.16885997e+04 -1.06085489e+04 1.41921591e+04 - 1878 -2.34520616e+03 -7.67591574e+03 -4.84187770e+03 - 1879 -2.16233618e+03 6.13520460e+01 -3.93985082e+03 - 1880 3.32034052e+02 -3.81185159e+03 -1.71455173e+03 - 1881 1.82725568e+03 -1.41293963e+03 -6.30946736e+02 - 1882 5.67774622e+03 1.30119060e+04 -3.06223860e+03 - 1883 -2.83753505e+03 -8.33165774e+03 9.34617699e+02 - 1884 3.31357773e+03 1.37599965e+03 1.13341383e+03 - 1885 -4.61576815e+03 -4.01307374e+03 -5.21500131e+03 - 1886 -1.01464073e+04 1.17913264e+04 -2.37153290e+03 - 1887 8.87038309e+03 -1.33237116e+04 8.18871108e+02 - 1888 -3.03953572e+03 -3.84250179e+03 1.34301506e+04 - 1889 5.78602705e+03 -2.39765524e+03 -1.11223566e+04 - 1890 8.47568258e+03 1.87638591e+04 -4.55418866e+03 - 1891 -3.08256079e+03 -5.13461248e+03 3.68486969e+03 - 1892 7.74719711e+02 -2.78791020e+02 -1.06740169e+03 - 1893 -9.76294050e+02 3.99182497e+03 3.79219306e+01 - 1894 -9.63704528e+02 -2.13395971e+03 -7.54325249e+02 - 1895 2.51706965e+02 3.44917817e+02 1.30257358e+03 - 1896 -8.18263855e+02 -4.76247169e+03 2.24460939e+03 - 1897 1.98905486e+04 -1.80078551e+04 1.02760431e+04 - 1898 -3.15594617e+04 3.23245028e+04 -1.86294789e+04 - 1899 1.72704267e+04 -3.01712924e+04 1.41988286e+04 - 1900 -2.12155207e+03 1.87779132e+04 -1.80137159e+04 - 1901 -8.02703790e+03 -2.54444448e+03 1.13966929e+04 - 1902 6.82281775e+03 -3.47259864e+03 -1.01759602e+04 - 1903 8.56966870e+02 3.79704780e+03 -4.51036451e+02 - 1904 8.04602815e+01 -1.80034562e+01 -7.29872965e+02 - 1905 -6.30869206e+03 2.22561244e+03 3.32704632e+03 - 1906 2.13360493e+02 -8.17696584e+02 6.72588682e+03 - 1907 -5.21249486e+02 -8.53726626e+02 -1.72669679e+03 - 1908 5.57589404e+02 -2.70769995e+02 4.84875693e+03 - 1909 -2.76210022e+04 -2.08508581e+04 -2.61588923e+04 - 1910 2.54335165e+03 2.52907165e+04 2.32487430e+04 - 1911 -3.01494236e+03 -7.41254919e+03 -6.90635314e+03 - 1912 2.26600348e+04 8.80943101e+03 8.06423800e+03 - 1913 -1.00324970e+04 5.72575164e+03 6.41029751e+02 - 1914 3.38805645e+04 -6.25913321e+03 3.95401944e+03 - 1915 -4.64210462e+03 -3.56970909e+03 -4.91148013e+03 - 1916 -6.97201461e+03 1.99424934e+03 1.33739177e+03 - 1917 -2.33355967e+03 1.12410474e+03 -2.71443050e+02 - 1918 -9.55200114e+02 2.35117158e+03 1.25031736e+02 - 1919 3.73684353e+03 -4.80287056e+03 -8.76166818e+02 - 1920 -8.03522146e+03 -3.07967906e+02 -7.50401375e+02 - 1921 5.70158937e+03 -3.30323962e+03 1.92246418e+04 - 1922 1.95208231e+04 7.83626345e+03 2.00054960e+04 - 1923 -3.75799277e+04 9.73335321e+02 -1.36656943e+04 - 1924 3.45671375e+01 -4.94161530e+03 3.06023596e+03 - 1925 -1.44350722e+04 6.70402666e+03 -8.63272089e+03 - 1926 1.64679063e+04 -6.56215083e+03 -1.92962648e+04 - 1927 2.71534538e+03 -1.74758047e+02 4.84409780e+03 - 1928 1.14088198e+04 9.42006292e+02 3.23508030e+03 - 1929 7.11655430e+02 -7.36467945e+02 5.53654951e+03 - 1930 7.92220742e+02 2.93360078e+03 -4.27163903e+03 - 1931 -3.89655592e+03 1.86499848e+03 -4.96735565e+03 - 1932 -3.49740602e+03 -6.81108275e+03 -6.91438623e+03 - 1933 -4.73546494e+03 -6.43541090e+03 -1.53652452e+03 - 1934 -3.16283017e+03 -9.12801922e+02 1.99284942e+04 - 1935 1.09170030e+03 -8.66554347e+03 -2.48879929e+04 - 1936 1.14440852e+04 2.07345384e+04 5.75340108e+03 - 1937 -6.04214476e+03 -1.47561676e+04 2.48063234e+04 - 1938 1.78007515e+03 1.09552127e+04 -1.40588475e+04 - 1939 9.43722929e+02 2.38767046e+03 -1.66820478e+03 - 1940 7.36272133e+02 3.98083086e+01 -3.23860775e+03 - 1941 -4.53259501e+02 3.52889027e+02 -1.19051726e+03 - 1942 5.19134817e+02 -3.72979270e+03 -6.30263783e+02 - 1943 -9.92113244e+01 -2.75669423e+03 1.43435373e+03 - 1944 8.94146760e+02 1.44543184e+03 -2.67102727e+03 - 1945 2.02128435e+04 -3.54944443e+02 -7.62924850e+03 - 1946 -2.10760008e+04 -7.71005349e+03 8.74941486e+03 - 1947 1.58849633e+04 1.46292977e+04 -9.85858894e+03 - 1948 -3.11927460e+04 -2.06814622e+04 1.20646092e+04 - 1949 1.59323344e+04 3.32407072e+03 -9.29113205e+03 - 1950 -6.76712527e+03 1.21572054e+04 4.09806255e+03 - 1951 4.34483145e+03 8.14889357e+02 -1.20315478e+02 - 1952 8.94232551e+03 -9.47797568e+03 7.28184446e+02 - 1953 -1.65740716e+03 -1.10992686e+02 1.66957669e+03 - 1954 5.53530761e+03 -4.17703114e+03 -1.61290840e+03 - 1955 -8.25179826e+03 -8.47137462e+02 2.12823774e+03 - 1956 -2.39359403e+02 1.06941299e+04 -1.23022153e+03 - 1957 2.86360461e+04 9.68714284e+03 7.45134576e+03 - 1958 -1.35353201e+04 -8.46090266e+03 -9.57666528e+03 - 1959 -6.53949647e+02 -8.84548371e+03 -1.01322617e+03 - 1960 -1.24384574e+04 7.46267645e+03 -1.74315826e+04 - 1961 2.36734414e+04 3.86374058e+03 9.25024339e+03 - 1962 -3.10380785e+04 -1.33684769e+04 2.78262680e+02 - 1963 -2.98377912e+02 2.10838285e+03 1.47003842e+03 - 1964 7.02707941e+03 3.55182112e+03 5.24669912e+03 - 1965 1.45561613e+03 4.73555014e+03 -5.56988720e+03 - 1966 3.94123550e+03 -5.38183310e+01 9.96239503e+02 - 1967 -3.00224840e+03 -1.61425188e+03 -9.40452897e+02 - 1968 -7.94723524e+02 -4.21916451e+03 4.38433558e+03 - 1969 -8.85921430e+03 1.26141824e+04 1.14539052e+04 - 1970 -1.31347862e+04 1.40311351e+04 -1.26615024e+04 - 1971 2.22717436e+04 -2.88130466e+04 9.29620042e+03 - 1972 7.24127599e+03 1.94399228e+03 6.56749619e+03 - 1973 -1.11347626e+04 -1.59595162e+02 -1.62668555e+03 - 1974 1.99846867e+04 -1.06343573e+04 -3.20518342e+03 - 1975 -3.82439816e+03 3.51905080e+03 -7.44836944e+03 - 1976 -1.85757524e+03 1.75467467e+03 6.82987574e+02 - 1977 4.45221290e+03 1.14882230e+03 2.25646999e+03 - 1978 -8.22954891e+03 1.78598758e+03 -6.77672388e+03 - 1979 -1.16017372e+03 2.18782805e+02 -1.28223424e+03 - 1980 -4.08532278e+03 2.80646275e+03 2.12533227e+03 - 1981 1.04879706e+04 1.77230182e+03 -6.46596875e+03 - 1982 -7.89591091e+03 -2.33656492e+03 -2.18913242e+03 - 1983 -7.84519162e+03 1.34706018e+04 7.63404547e+03 - 1984 7.67880618e+03 -6.79010384e+03 -3.31426573e+03 - 1985 9.14386184e+03 1.02541359e+04 -6.70446848e+02 - 1986 -1.27548364e+04 -8.45050938e+03 1.84122626e+03 - 1987 5.24239854e+02 -3.11932891e+03 -1.23472432e+03 - 1988 -6.48803179e+03 -7.52137427e+03 -4.16415354e+02 - 1989 1.61477038e+03 -3.99208042e+03 6.60089372e+02 - 1990 1.83101685e+03 2.38668756e+03 -2.30287337e+02 - 1991 2.75810911e+03 4.62408634e+02 -1.55398291e+03 - 1992 -9.13526171e+02 9.87492797e+02 2.21078149e+02 - 1993 5.22808933e+03 1.19638677e+04 9.32832824e+03 - 1994 -1.47596942e+04 -6.49677909e+03 8.43427610e+03 - 1995 4.73567652e+03 -7.34787566e+03 -1.84648984e+04 - 1996 3.46425812e+03 1.73308885e+04 2.70833573e+04 - 1997 -1.51268714e+04 -1.80043274e+04 -1.19507105e+04 - 1998 7.54816824e+03 4.22406768e+03 -5.79763855e+03 - 1999 1.49639735e+03 1.46261090e+03 -1.09501272e+03 - 2000 5.04221939e+03 1.23125318e+03 -6.43709468e+03 - 2001 -7.73001258e+02 -2.12841075e+02 2.69725070e+03 - 2002 -7.22186271e+02 -2.01306755e+03 -3.47356118e+03 - 2003 4.34335711e+03 -8.79808833e+02 -4.22833906e+03 - 2004 -1.16798267e+03 3.78652734e+02 1.77923688e+03 - 2005 -1.26554632e+04 6.21306338e+03 -2.20553203e+03 - 2006 1.36352560e+04 -9.52834147e+03 -7.42906659e+03 - 2007 2.77586370e+03 -1.73377578e+04 -1.55526095e+03 - 2008 -4.71084790e+03 2.12875681e+04 2.21066914e+03 - 2009 -5.45893671e+03 -2.03018200e+03 -7.63172754e+03 - 2010 5.23751179e+03 -8.22647055e+02 1.20468217e+04 - 2011 8.42692052e+02 9.06367270e+02 2.01591971e+02 - 2012 2.54321144e+03 4.16879238e+02 -3.02627394e+03 - 2013 -9.45173301e+02 -1.70786641e+03 1.86061654e+03 - 2014 -1.25347233e+03 -1.34977028e+03 3.02531298e+03 - 2015 1.16950121e+03 1.15436921e+03 -1.68912078e+03 - 2016 -2.68915898e+03 3.33320107e+03 2.75117780e+03 - 2017 2.90958692e+04 1.24444056e+03 5.13685806e+03 - 2018 -1.61754148e+04 -5.91955743e+03 4.50258561e+03 - 2019 6.95241313e+03 -3.95943437e+03 6.51105447e+03 - 2020 -5.55989735e+03 1.02345761e+04 -7.67433402e+03 - 2021 4.67463957e+03 -4.24969646e+03 3.21981274e+03 - 2022 -1.85018323e+04 4.44045689e+03 -1.21401584e+04 - 2023 5.08895517e+02 2.55684026e+03 -3.64227067e+03 - 2024 4.40818673e+03 -1.58646759e+03 -2.98996476e+03 - 2025 2.12779522e+03 -7.46682471e+02 5.11620524e+03 - 2026 2.50912457e+03 -3.91982703e+02 4.12096020e+03 - 2027 -1.12991993e+04 2.05545724e+02 -3.80601995e+03 - 2028 3.48580610e+03 1.75742661e+03 1.99601808e+03 - 2029 -2.43679322e+04 6.53299986e+03 -6.28411094e+03 - 2030 -2.87013241e+03 -7.72379094e+03 -2.33270376e+04 - 2031 1.63681547e+04 2.16788233e+03 2.46001425e+04 - 2032 2.34419853e+04 -2.23308056e+02 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0.5110687177482517 -197 25.713354982015094 22.383245087506666 30.27532246868719 -197 27.678122266363747 20.9009872769533 29.424618790372634 -197 27.514313668877858 18.42027492009407 29.683732661469556 -197 25.53675884956286 17.457560848574378 30.885541385232152 -197 23.758927496252763 18.816284592032456 0.7643429707671141 -198 16.707729737986266 24.498682273125457 26.030808428629296 -198 15.469932370001908 24.607105226852283 26.634330772836133 -198 15.287264022288001 25.351959079967436 27.792324801764824 -198 16.352608111810945 25.889130973991378 28.427376451922093 -198 17.605913457130544 25.835931303752222 27.857943195562385 -198 17.764854669682805 25.14801606887236 26.615145394854768 -198 14.307980517094153 25.350799704701966 28.185189059648927 -198 16.189731292740078 26.483389241673848 29.31400694354381 -198 18.433867378721796 26.34862632298451 28.33089045187136 -198 18.738406515999102 25.03421732757623 26.168219800083428 -198 16.79556744300316 23.854432609016136 25.20450276457933 -198 14.60236163633236 24.066847920461555 26.272888829289155 -199 6.144556393626578 19.19715979159408 7.325985312424115 -199 5.558777629186408 19.311572915071523 8.649787013647506 -199 4.641686193858405 18.283381259072936 9.035833104000773 -199 4.282194701181307 17.17627515628929 8.206532103543275 -199 4.952879157135536 17.069790060813165 6.952239403543411 -199 5.800318650835678 18.100450799155915 6.456078639540764 -199 4.126536563477841 18.352955803062127 9.97891551213829 -199 3.5698929616707313 16.42456810574374 8.505800019972574 -199 4.724322023607873 16.22660133676816 6.316912607952045 -199 6.281160362798983 17.99500156135259 5.482718273363183 -199 6.879640770076472 19.91502157813841 7.005844854448009 -199 5.848310922213201 20.10592957768334 9.308519232446306 -Timing MD01 -0.31696892775 8 9.150002947493951e-05 -Timing Forces01 -0.0 0 0.0 diff --git a/tests/data/dissolve/input/md-benzene.txt b/tests/data/dissolve/input/md-benzene.txt deleted file mode 100755 index cf581a7363..0000000000 --- a/tests/data/dissolve/input/md-benzene.txt +++ /dev/null @@ -1,174 +0,0 @@ -# Input file written by Dissolve v0.5.1 at 10:41:34 on 14-01-2020. - -#------------------------------------------------------------------------------# -# Master Terms # -#------------------------------------------------------------------------------# - -Master - Bond 'CA-CA' Harmonic 3924.590 1.400 - Bond 'CA-HA' Harmonic 3071.060 1.080 - Angle 'CA-CA-CA' Harmonic 527.184 120.000 - Angle 'CA-CA-HA' Harmonic 292.880 120.000 - Torsion 'CA-CA-CA-CA' Cos3 0.000 30.334 0.000 - Torsion 'CA-CA-CA-HA' Cos3 0.000 30.334 0.000 - Torsion 'HA-CA-CA-HA' Cos3 0.000 30.334 0.000 -EndMaster - -#------------------------------------------------------------------------------# -# Species # -#------------------------------------------------------------------------------# - -Species 'Benzene' - # Atoms - Atom 1 C -1.399000e+00 1.600000e-01 0.000000e+00 'CA' -1.150000e-01 - Atom 2 C -5.610000e-01 1.293000e+00 0.000000e+00 'CA' -1.150000e-01 - Atom 3 C 8.390000e-01 1.132000e+00 0.000000e+00 'CA' -1.150000e-01 - Atom 4 C 1.399000e+00 -1.600000e-01 0.000000e+00 'CA' -1.150000e-01 - Atom 5 C 5.600000e-01 -1.293000e+00 0.000000e+00 'CA' -1.150000e-01 - Atom 6 C -8.390000e-01 -1.132000e+00 0.000000e+00 'CA' -1.150000e-01 - Atom 7 H 1.483000e+00 2.001000e+00 0.000000e+00 'HA' 1.150000e-01 - Atom 8 H 2.472000e+00 -2.840000e-01 0.000000e+00 'HA' 1.150000e-01 - Atom 9 H 9.910000e-01 -2.284000e+00 0.000000e+00 'HA' 1.150000e-01 - Atom 10 H -1.483000e+00 -2.000000e+00 0.000000e+00 'HA' 1.150000e-01 - Atom 11 H -2.472000e+00 2.820000e-01 0.000000e+00 'HA' 1.150000e-01 - Atom 12 H -9.900000e-01 2.284000e+00 0.000000e+00 'HA' 1.150000e-01 - - # Bonds - Bond 1 2 @CA-CA - Bond 2 3 @CA-CA - Bond 3 4 @CA-CA - Bond 4 5 @CA-CA - Bond 5 6 @CA-CA - Bond 6 1 @CA-CA - Bond 7 3 @CA-HA - Bond 4 8 @CA-HA - Bond 5 9 @CA-HA - Bond 6 10 @CA-HA - Bond 1 11 @CA-HA - Bond 2 12 @CA-HA - - # Angles - Angle 1 2 3 @CA-CA-CA - Angle 2 3 4 @CA-CA-CA - Angle 3 4 5 @CA-CA-CA - Angle 4 5 6 @CA-CA-CA - Angle 6 1 2 @CA-CA-CA - Angle 5 6 1 @CA-CA-CA - Angle 2 3 7 @CA-CA-HA - Angle 7 3 4 @CA-CA-HA - Angle 3 4 8 @CA-CA-HA - Angle 8 4 5 @CA-CA-HA - Angle 4 5 9 @CA-CA-HA - Angle 9 5 6 @CA-CA-HA - Angle 5 6 10 @CA-CA-HA - Angle 10 6 1 @CA-CA-HA - Angle 11 1 2 @CA-CA-HA - Angle 6 1 11 @CA-CA-HA - Angle 1 2 12 @CA-CA-HA - Angle 12 2 3 @CA-CA-HA - - # Torsions - Torsion 1 2 3 4 @CA-CA-CA-CA - Torsion 2 3 4 5 @CA-CA-CA-CA - Torsion 3 4 5 6 @CA-CA-CA-CA - Torsion 6 1 2 3 @CA-CA-CA-CA - Torsion 4 5 6 1 @CA-CA-CA-CA - Torsion 5 6 1 2 @CA-CA-CA-CA - Torsion 1 2 3 7 @CA-CA-CA-HA - Torsion 7 3 4 5 @CA-CA-CA-HA - Torsion 2 3 4 8 @CA-CA-CA-HA - Torsion 7 3 4 8 @HA-CA-CA-HA - Torsion 8 4 5 6 @CA-CA-CA-HA - Torsion 3 4 5 9 @CA-CA-CA-HA - Torsion 8 4 5 9 @HA-CA-CA-HA - Torsion 9 5 6 1 @CA-CA-CA-HA - Torsion 4 5 6 10 @CA-CA-CA-HA - Torsion 9 5 6 10 @HA-CA-CA-HA - Torsion 10 6 1 2 @CA-CA-CA-HA - Torsion 11 1 2 3 @CA-CA-CA-HA - Torsion 5 6 1 11 @CA-CA-CA-HA - Torsion 10 6 1 11 @HA-CA-CA-HA - Torsion 6 1 2 12 @CA-CA-CA-HA - Torsion 11 1 2 12 @HA-CA-CA-HA - Torsion 12 2 3 4 @CA-CA-CA-HA - Torsion 12 2 3 7 @HA-CA-CA-HA - - # Isotopologues - Isotopologue 'Deuterated' HA=2 - - # Sites - Site 'COG' - Origin 1 3 4 5 6 2 - XAxis 4 - YAxis 2 3 - EndSite -EndSpecies - -#------------------------------------------------------------------------------# -# Pair Potentials # -#------------------------------------------------------------------------------# - -PairPotentials - # Atom Type Parameters - Parameters CA C -1.150000e-01 LJGeometric 2.928800e-01 3.550000e+00 - Parameters HA H 1.150000e-01 LJGeometric 1.255200e-01 2.420000e+00 - Range 12.000000 - Delta 0.005000 - CoulombTruncation Shifted - ShortRangeTruncation Shifted -EndPairPotentials - -#------------------------------------------------------------------------------# -# Configurations # -#------------------------------------------------------------------------------# - -Configuration 'Bulk' - - # Modules - Generator - Parameters - Parameter rho 8.760000e-01 - EndParameters - Box - Lengths 1.000000e+00 1.000000e+00 1.000000e+00 - Angles 9.000000e+01 9.000000e+01 9.000000e+01 - NonPeriodic False - EndBox - Add - Species 'Benzene' - Population '200' - Density 'rho' g/cm3 - Rotate True - Positioning Random - EndAdd - EndGenerator - - Temperature 300.000000 - - # Modules - # -- None -EndConfiguration - -#------------------------------------------------------------------------------# -# Processing Layers # -#------------------------------------------------------------------------------# - -Layer 'Evolve (Standard)' - Frequency 1 - - Module MD 'MD01' - Frequency 1 - - Configuration 'Bulk' - - OnlyWhenEnergyStable False - Timestep Variable - NSteps 10 - EndModule - - Module Forces 'Forces01' - Frequency 10 - Configuration 'Bulk' - EndModule - -EndLayer diff --git a/tests/modules/CMakeLists.txt b/tests/modules/CMakeLists.txt index 1e39b46bf1..7cc0dc94cb 100644 --- a/tests/modules/CMakeLists.txt +++ b/tests/modules/CMakeLists.txt @@ -11,7 +11,6 @@ dissolve_add_test(SRC forces.cpp) dissolve_add_test(SRC histogramCN.cpp) dissolve_add_test(SRC intraAngle.cpp) dissolve_add_test(SRC intraDistance.cpp) -dissolve_add_test(SRC md.cpp) dissolve_add_test(SRC module.cpp) dissolve_add_test(SRC moleculeTorsion.cpp) dissolve_add_test(SRC orientedSDF.cpp) diff --git a/tests/modules/md.cpp b/tests/modules/md.cpp deleted file mode 100644 index 9d273b5ac4..0000000000 --- a/tests/modules/md.cpp +++ /dev/null @@ -1,27 +0,0 @@ -// SPDX-License-Identifier: GPL-3.0-or-later -// Copyright (c) 2026 Team Dissolve and contributors - -#include "io/import/forces.h" -#include "tests/testData.h" -#include -#include - -namespace UnitTest -{ -class MDModuleTest : public ::testing::Test -{ - protected: - DissolveSystemTest systemTest; -}; - -TEST_F(MDModuleTest, BenzeneRestart) -{ - ASSERT_NO_THROW_VERBOSE(systemTest.setUp("dissolve/input/md-benzene.txt")); - ASSERT_NO_THROW_VERBOSE(systemTest.loadRestart("dissolve/input/md-benzene.8.reference.restart")); - ASSERT_TRUE(systemTest.dissolve().iterate(2)); - - systemTest.checkVec3Vector("Forces01//Bulk//Forces", - {"dissolve/input/md-benzene.10.forces", ForceImportFileFormat::ForceImportFormat::Simple}, - 1.0e-4); -} -} // namespace UnitTest From f8f4ec8be01c5864b9a9b4ede6237f91674163d3 Mon Sep 17 00:00:00 2001 From: Tristan Youngs Date: Fri, 13 Mar 2026 15:36:32 +0000 Subject: [PATCH 2/4] Comments in node header. --- src/nodes/md/md.cpp | 8 ++++++-- 1 file changed, 6 insertions(+), 2 deletions(-) diff --git a/src/nodes/md/md.cpp b/src/nodes/md/md.cpp index 6e560a5429..bb49f7ea95 100644 --- a/src/nodes/md/md.cpp +++ b/src/nodes/md/md.cpp @@ -5,10 +5,15 @@ MDNode::MDNode(Graph *parentGraph) : Node(parentGraph) { + // Inputs addInput("Configuration", "Set target configuration for the module", targetConfiguration_) ->setFlags({ParameterBase::Required, ParameterBase::ClearData}); - addInput("NSteps", "Number of MD steps to perform", nSteps_); + + // Outputs + addOutput("Configuration", "Output configuration", targetConfiguration_); + + // Options addOption("Timestep", "Timestep type to use in calculation", timestepType_); addOption("DeltaT", "Fixed timestep (ps) to use in MD simulation", fixedTimestep_); addOption("RandomVelocities", "Whether random velocities should always be assigned before beginning MD simulation", @@ -28,7 +33,6 @@ MDNode::MDNode(Graph *parentGraph) : Node(parentGraph) addOption("IntraOnly", "Only forces arising from intramolecular terms (including pair potential contributions) will be calculated", intramolecularForcesOnly_); - addOutput("Configuration", "Output configuration", targetConfiguration_); // Serialisables addSerialisable("velocities", velocities_); From bff1a0e0f7a49786ae60431db52815ce845b32a9 Mon Sep 17 00:00:00 2001 From: Tristan Youngs Date: Fri, 13 Mar 2026 15:46:39 +0000 Subject: [PATCH 3/4] Single-file MD node. --- src/gui/models/nodeGraph/enumRegistry.cpp | 2 +- src/nodes/{md/process.cpp => md.cpp} | 216 +++++++++++++++++++++- src/nodes/{md => }/md.h | 0 src/nodes/md/helpers.cpp | 178 ------------------ src/nodes/md/md.cpp | 45 ----- src/nodes/registry.cpp | 2 +- 6 files changed, 217 insertions(+), 226 deletions(-) rename src/nodes/{md/process.cpp => md.cpp} (61%) rename src/nodes/{md => }/md.h (100%) delete mode 100644 src/nodes/md/helpers.cpp delete mode 100644 src/nodes/md/md.cpp diff --git a/src/gui/models/nodeGraph/enumRegistry.cpp b/src/gui/models/nodeGraph/enumRegistry.cpp index 920750025d..2d1c13af41 100644 --- a/src/gui/models/nodeGraph/enumRegistry.cpp +++ b/src/gui/models/nodeGraph/enumRegistry.cpp @@ -7,7 +7,7 @@ #include "math/averaging.h" #include "math/windowFunction.h" #include "nodes/gr/gr.h" -#include "nodes/md/md.h" +#include "nodes/md.h" std::map> EnumRegistry::options_; diff --git a/src/nodes/md/process.cpp b/src/nodes/md.cpp similarity index 61% rename from src/nodes/md/process.cpp rename to src/nodes/md.cpp index 6a9d9be53e..4d20622643 100644 --- a/src/nodes/md/process.cpp +++ b/src/nodes/md.cpp @@ -1,10 +1,224 @@ // SPDX-License-Identifier: GPL-3.0-or-later // Copyright (c) 2026 Team Dissolve and contributors +#include "nodes/md.h" #include "kernels/force.h" #include "math/mathFunc.h" #include "nodes/dissolve.h" -#include "nodes/md/md.h" + +MDNode::MDNode(Graph *parentGraph) : Node(parentGraph) +{ + // Inputs + addInput("Configuration", "Set target configuration for the module", targetConfiguration_) + ->setFlags({ParameterBase::Required, ParameterBase::ClearData}); + addInput("NSteps", "Number of MD steps to perform", nSteps_); + + // Outputs + addOutput("Configuration", "Output configuration", targetConfiguration_); + + // Options + addOption("Timestep", "Timestep type to use in calculation", timestepType_); + addOption("DeltaT", "Fixed timestep (ps) to use in MD simulation", fixedTimestep_); + addOption("RandomVelocities", "Whether random velocities should always be assigned before beginning MD simulation", + randomVelocities_); + + addOption>("RestrictToSpecies", "Restrict the calculation to the specified Species", + restrictToSpecies_); + addOption("OnlyWhenEnergyStable", "Only run MD when target Configuration energies are stable", onlyWhenEnergyStable_); + + addOption>("EnergyFrequency", "Frequency at which to calculate total system energy", + energyFrequency_); + addOption>("OutputFrequency", "Frequency at which to output step information", outputFrequency_); + addOption>("TrajectoryFrequency", "Write frequency for trajectory file", trajectoryFrequency_); + + addOption("CapForces", "Control whether atomic forces are capped every step", capForces_); + addOption("CapForcesAt", "Set cap on allowable force (kJ/mol) per atom", capForcesAt_); + addOption("IntraOnly", + "Only forces arising from intramolecular terms (including pair potential contributions) will be calculated", + intramolecularForcesOnly_); + + // Serialisables + addSerialisable("velocities", velocities_); +} + +std::string_view MDNode::type() const { return "MD"; } + +std::string_view MDNode::summary() const { return "Run a short molecular dynamics simulation."; } + +EnumOptions getEnumOptions(MDNode::TimestepType) { return MDNode::timestepType(); } + +// Return enum options for TimestepType +EnumOptions MDNode::timestepType() +{ + return EnumOptions( + "TimestepType", + {{TimestepType::Fixed, "Fixed"}, {TimestepType::Variable, "Variable"}, {TimestepType::Automatic, "Auto"}}); +} + +// Cap forces in Configuration +int MDNode::capForces(double maxForce, std::vector &pairPotentialForces, std::vector &geometricForces) +{ + double fMag; + const auto maxForceSq = maxForce * maxForce; + auto nCapped = 0; + for (auto &&[inter, intra] : zip(pairPotentialForces, geometricForces)) + { + fMag = (inter + intra).magnitudeSq(); + if (fMag < maxForceSq) + continue; + + fMag = maxForce / sqrt(fMag); + inter *= fMag; + intra *= fMag; + + ++nCapped; + } + + return nCapped; +} + +// Determine timestep to use +std::optional MDNode::determineTimeStep(TimestepType timestepType, double requestedTimeStep, + const std::vector &pairPotentialForces, + const std::vector &geometricForces) +{ + if (timestepType == TimestepType::Fixed) + return requestedTimeStep; + + // Simple variable timestep + if (timestepType == TimestepType::Variable) + { + auto absFMax = 0.0; + for (auto &&[inter, intra] : zip(pairPotentialForces, geometricForces)) + absFMax = std::max(absFMax, (inter + intra).absMax()); + + return 1.0 / absFMax; + } + + // Automatic timestep determination, using maximal interatomic force to guide the timestep up to the current fixed timestep + // value + auto absFMaxInter = std::max_element(pairPotentialForces.begin(), pairPotentialForces.end(), + [](auto &left, auto &right) { return left.absMax() < right.absMax(); }) + ->absMax(); + + auto deltaT = 100.0 / absFMaxInter; + if (deltaT < (requestedTimeStep / 100.0)) + return {}; + return deltaT > requestedTimeStep ? requestedTimeStep : deltaT; +} + +// Evolve Species coordinates, returning new coordinates +std::vector MDNode::evolve(const ProcessPool &procPool, const PotentialMap &potentialMap, const Species *sp, + double temperature, int nSteps, double maxDeltaT, const std::vector &rInit, + std::vector &velocities) +{ + assert(sp); + assert(sp->nAtoms() == velocities.size()); + + // Create arrays + std::vector mass(sp->nAtoms(), 0.0); + std::vector pairPotentialForces(sp->nAtoms()), geometricForces(sp->nAtoms()), accelerations(sp->nAtoms()); + + // Create a species kernel + auto kernel = KernelProducer::speciesKernel(sp, potentialMap); + + // Variables + auto &atoms = sp->atoms(); + double tInstant, ke, tScale; + + // Units + // J = kg m2 s-2 --> 10 J = g Ang2 ps-2 + // If ke is in units of [g mol-1 Angstroms2 ps-2] then must use kb in units of 10 J mol-1 K-1 (= 0.8314462) + const auto kb = 0.8314462; + + // Store atomic masses for future use + std::transform(atoms.begin(), atoms.end(), mass.begin(), [](const auto &atom) { return AtomicMass::mass(atom.Z()); }); + + // Calculate total velocity and mass over all atoms + auto massSum = std::accumulate(mass.begin(), mass.end(), 0.0); + auto vCom = std::transform_reduce(velocities.begin(), velocities.end(), mass.begin(), Vector3()); + + // Remove any velocity shift + vCom /= massSum; + std::transform(velocities.begin(), velocities.end(), velocities.begin(), [vCom](auto vel) { return vel - vCom; }); + + // Calculate instantaneous temperature + ke = std::transform_reduce(mass.begin(), mass.end(), velocities.begin(), 0.0, std::plus<>(), + [](const auto m, const auto &v) { return 0.5 * m * v.dp(v); }); + tInstant = ke * 2.0 / (3.0 * atoms.size() * kb); + + // Rescale velocities for desired temperature + tScale = sqrt(temperature / tInstant); + std::transform(velocities.begin(), velocities.end(), velocities.begin(), [tScale](auto v) { return v * tScale; }); + + // Calculate total forces + kernel->totalForces(sp, pairPotentialForces, geometricForces, rInit); + + // Check for suitable timestep + if (!determineTimeStep(TimestepType::Automatic, maxDeltaT, pairPotentialForces, geometricForces)) + { + Messenger::print("Forces are currently too high for species MD to proceed. Try decreasing the maximum timestep.\n"); + return rInit; + } + + // Copy coordinates ready for propagation + auto rNew = rInit; + + // Ready to do MD propagation of the species + for (auto step = 1; step <= nSteps; ++step) + { + // Get timestep + auto optDT = determineTimeStep(TimestepType::Automatic, maxDeltaT, pairPotentialForces, geometricForces); + if (!optDT) + { + Messenger::warn("A reasonable timestep could not be determined. Stopping evolution.\n"); + break; + } + auto dT = *optDT; + auto deltaTSq = dT * dT; + + // Velocity Verlet first stage (A) + // A: r(t+dt) = r(t) + v(t)*dt + 0.5*a(t)*dt**2 + // A: v(t+dt/2) = v(t) + 0.5*a(t)*dt + // B: a(t+dt) = F(t+dt)/m + // B: v(t+dt) = v(t+dt/2) + 0.5*a(t+dt)*dt + for (auto &&[r, v, a] : zip(rNew, velocities, accelerations)) + { + // Propagate positions (by whole step)... + r += v * dT + a * 0.5 * deltaTSq; + + // ...velocities (by half step)... + v += a * 0.5 * dT; + } + + // Calculate total forces + kernel->totalForces(sp, pairPotentialForces, geometricForces, rNew); + + // Velocity Verlet second stage (B) and velocity scaling + // A: r(t+dt) = r(t) + v(t)*dt + 0.5*a(t)*dt**2 + // A: v(t+dt/2) = v(t) + 0.5*a(t)*dt + // B: a(t+dt) = F(t+dt)/m + // B: v(t+dt) = v(t+dt/2) + 0.5*a(t+dt)*dt + ke = 0.0; + for (auto &&[f1, f2, v, a, m] : zip(pairPotentialForces, geometricForces, velocities, accelerations, mass)) + { + // Determine new accelerations + a = (f1 + f2) / m; + + // ..and finally velocities again (by second half-step) + v += a * 0.5 * dT; + + ke += 0.5 * m * v.dp(v); + } + + // Rescale velocities for desired temperature + tInstant = ke * 2.0 / (3.0 * sp->nAtoms() * kb); + tScale = sqrt(temperature / tInstant); + std::transform(velocities.begin(), velocities.end(), velocities.begin(), [tScale](auto &v) { return v * tScale; }); + } + + return rNew; +} // Run main processing NodeConstants::ProcessResult MDNode::process() diff --git a/src/nodes/md/md.h b/src/nodes/md.h similarity index 100% rename from src/nodes/md/md.h rename to src/nodes/md.h diff --git a/src/nodes/md/helpers.cpp b/src/nodes/md/helpers.cpp deleted file mode 100644 index cfc1e984f5..0000000000 --- a/src/nodes/md/helpers.cpp +++ /dev/null @@ -1,178 +0,0 @@ -// SPDX-License-Identifier: GPL-3.0-or-later -// Copyright (c) 2026 Team Dissolve and contributors - -#include "kernels/producer.h" -#include "nodes/md/md.h" - -// Return enum options for TimestepType -EnumOptions MDNode::timestepType() -{ - return EnumOptions( - "TimestepType", - {{TimestepType::Fixed, "Fixed"}, {TimestepType::Variable, "Variable"}, {TimestepType::Automatic, "Auto"}}); -} - -// Cap forces in Configuration -int MDNode::capForces(double maxForce, std::vector &pairPotentialForces, std::vector &geometricForces) -{ - double fMag; - const auto maxForceSq = maxForce * maxForce; - auto nCapped = 0; - for (auto &&[inter, intra] : zip(pairPotentialForces, geometricForces)) - { - fMag = (inter + intra).magnitudeSq(); - if (fMag < maxForceSq) - continue; - - fMag = maxForce / sqrt(fMag); - inter *= fMag; - intra *= fMag; - - ++nCapped; - } - - return nCapped; -} - -// Determine timestep to use -std::optional MDNode::determineTimeStep(TimestepType timestepType, double requestedTimeStep, - const std::vector &pairPotentialForces, - const std::vector &geometricForces) -{ - if (timestepType == TimestepType::Fixed) - return requestedTimeStep; - - // Simple variable timestep - if (timestepType == TimestepType::Variable) - { - auto absFMax = 0.0; - for (auto &&[inter, intra] : zip(pairPotentialForces, geometricForces)) - absFMax = std::max(absFMax, (inter + intra).absMax()); - - return 1.0 / absFMax; - } - - // Automatic timestep determination, using maximal interatomic force to guide the timestep up to the current fixed timestep - // value - auto absFMaxInter = std::max_element(pairPotentialForces.begin(), pairPotentialForces.end(), - [](auto &left, auto &right) { return left.absMax() < right.absMax(); }) - ->absMax(); - - auto deltaT = 100.0 / absFMaxInter; - if (deltaT < (requestedTimeStep / 100.0)) - return {}; - return deltaT > requestedTimeStep ? requestedTimeStep : deltaT; -} - -// Evolve Species coordinates, returning new coordinates -std::vector MDNode::evolve(const ProcessPool &procPool, const PotentialMap &potentialMap, const Species *sp, - double temperature, int nSteps, double maxDeltaT, const std::vector &rInit, - std::vector &velocities) -{ - assert(sp); - assert(sp->nAtoms() == velocities.size()); - - // Create arrays - std::vector mass(sp->nAtoms(), 0.0); - std::vector pairPotentialForces(sp->nAtoms()), geometricForces(sp->nAtoms()), accelerations(sp->nAtoms()); - - // Create a species kernel - auto kernel = KernelProducer::speciesKernel(sp, potentialMap); - - // Variables - auto &atoms = sp->atoms(); - double tInstant, ke, tScale; - - // Units - // J = kg m2 s-2 --> 10 J = g Ang2 ps-2 - // If ke is in units of [g mol-1 Angstroms2 ps-2] then must use kb in units of 10 J mol-1 K-1 (= 0.8314462) - const auto kb = 0.8314462; - - // Store atomic masses for future use - std::transform(atoms.begin(), atoms.end(), mass.begin(), [](const auto &atom) { return AtomicMass::mass(atom.Z()); }); - - // Calculate total velocity and mass over all atoms - auto massSum = std::accumulate(mass.begin(), mass.end(), 0.0); - auto vCom = std::transform_reduce(velocities.begin(), velocities.end(), mass.begin(), Vector3()); - - // Remove any velocity shift - vCom /= massSum; - std::transform(velocities.begin(), velocities.end(), velocities.begin(), [vCom](auto vel) { return vel - vCom; }); - - // Calculate instantaneous temperature - ke = std::transform_reduce(mass.begin(), mass.end(), velocities.begin(), 0.0, std::plus<>(), - [](const auto m, const auto &v) { return 0.5 * m * v.dp(v); }); - tInstant = ke * 2.0 / (3.0 * atoms.size() * kb); - - // Rescale velocities for desired temperature - tScale = sqrt(temperature / tInstant); - std::transform(velocities.begin(), velocities.end(), velocities.begin(), [tScale](auto v) { return v * tScale; }); - - // Calculate total forces - kernel->totalForces(pairPotentialForces, geometricForces, rInit); - - // Check for suitable timestep - if (!determineTimeStep(TimestepType::Automatic, maxDeltaT, pairPotentialForces, geometricForces)) - { - Messenger::print("Forces are currently too high for species MD to proceed. Try decreasing the maximum timestep.\n"); - return rInit; - } - - // Copy coordinates ready for propagation - auto rNew = rInit; - - // Ready to do MD propagation of the species - for (auto step = 1; step <= nSteps; ++step) - { - // Get timestep - auto optDT = determineTimeStep(TimestepType::Automatic, maxDeltaT, pairPotentialForces, geometricForces); - if (!optDT) - { - Messenger::warn("A reasonable timestep could not be determined. Stopping evolution.\n"); - break; - } - auto dT = *optDT; - auto deltaTSq = dT * dT; - - // Velocity Verlet first stage (A) - // A: r(t+dt) = r(t) + v(t)*dt + 0.5*a(t)*dt**2 - // A: v(t+dt/2) = v(t) + 0.5*a(t)*dt - // B: a(t+dt) = F(t+dt)/m - // B: v(t+dt) = v(t+dt/2) + 0.5*a(t+dt)*dt - for (auto &&[r, v, a] : zip(rNew, velocities, accelerations)) - { - // Propagate positions (by whole step)... - r += v * dT + a * 0.5 * deltaTSq; - - // ...velocities (by half step)... - v += a * 0.5 * dT; - } - - // Calculate total forces - kernel->totalForces(pairPotentialForces, geometricForces, rNew); - - // Velocity Verlet second stage (B) and velocity scaling - // A: r(t+dt) = r(t) + v(t)*dt + 0.5*a(t)*dt**2 - // A: v(t+dt/2) = v(t) + 0.5*a(t)*dt - // B: a(t+dt) = F(t+dt)/m - // B: v(t+dt) = v(t+dt/2) + 0.5*a(t+dt)*dt - ke = 0.0; - for (auto &&[f1, f2, v, a, m] : zip(pairPotentialForces, geometricForces, velocities, accelerations, mass)) - { - // Determine new accelerations - a = (f1 + f2) / m; - - // ..and finally velocities again (by second half-step) - v += a * 0.5 * dT; - - ke += 0.5 * m * v.dp(v); - } - - // Rescale velocities for desired temperature - tInstant = ke * 2.0 / (3.0 * sp->nAtoms() * kb); - tScale = sqrt(temperature / tInstant); - std::transform(velocities.begin(), velocities.end(), velocities.begin(), [tScale](auto &v) { return v * tScale; }); - } - - return rNew; -} diff --git a/src/nodes/md/md.cpp b/src/nodes/md/md.cpp deleted file mode 100644 index bb49f7ea95..0000000000 --- a/src/nodes/md/md.cpp +++ /dev/null @@ -1,45 +0,0 @@ -// SPDX-License-Identifier: GPL-3.0-or-later -// Copyright (c) 2026 Team Dissolve and contributors - -#include "nodes/md/md.h" - -MDNode::MDNode(Graph *parentGraph) : Node(parentGraph) -{ - // Inputs - addInput("Configuration", "Set target configuration for the module", targetConfiguration_) - ->setFlags({ParameterBase::Required, ParameterBase::ClearData}); - addInput("NSteps", "Number of MD steps to perform", nSteps_); - - // Outputs - addOutput("Configuration", "Output configuration", targetConfiguration_); - - // Options - addOption("Timestep", "Timestep type to use in calculation", timestepType_); - addOption("DeltaT", "Fixed timestep (ps) to use in MD simulation", fixedTimestep_); - addOption("RandomVelocities", "Whether random velocities should always be assigned before beginning MD simulation", - randomVelocities_); - - addOption>("RestrictToSpecies", "Restrict the calculation to the specified Species", - restrictToSpecies_); - addOption("OnlyWhenEnergyStable", "Only run MD when target Configuration energies are stable", onlyWhenEnergyStable_); - - addOption>("EnergyFrequency", "Frequency at which to calculate total system energy", - energyFrequency_); - addOption>("OutputFrequency", "Frequency at which to output step information", outputFrequency_); - addOption>("TrajectoryFrequency", "Write frequency for trajectory file", trajectoryFrequency_); - - addOption("CapForces", "Control whether atomic forces are capped every step", capForces_); - addOption("CapForcesAt", "Set cap on allowable force (kJ/mol) per atom", capForcesAt_); - addOption("IntraOnly", - "Only forces arising from intramolecular terms (including pair potential contributions) will be calculated", - intramolecularForcesOnly_); - - // Serialisables - addSerialisable("velocities", velocities_); -} - -std::string_view MDNode::type() const { return "MD"; } - -std::string_view MDNode::summary() const { return "Run a short molecular dynamics simulation."; } - -EnumOptions getEnumOptions(MDNode::TimestepType) { return MDNode::timestepType(); } diff --git a/src/nodes/registry.cpp b/src/nodes/registry.cpp index 5c2952d82d..a82e77b842 100644 --- a/src/nodes/registry.cpp +++ b/src/nodes/registry.cpp @@ -20,7 +20,7 @@ #include "nodes/insert.h" #include "nodes/integrator.h" #include "nodes/iterableGraph.h" -#include "nodes/md/md.h" +#include "nodes/md.h" #include "nodes/multiply.h" #include "nodes/neutronSQ/neutronSQ.h" #include "nodes/numberNode.h" From 233971603166cb51d9ee90bbf879257fbe51fe50 Mon Sep 17 00:00:00 2001 From: Tristan Youngs Date: Fri, 13 Mar 2026 15:51:17 +0000 Subject: [PATCH 4/4] Remove static MD function for Species, as it is not properly implementable as a static function (needs Node::dissolveGraph() in order to create kernels). --- src/nodes/md.cpp | 113 ----------------------------------------------- 1 file changed, 113 deletions(-) diff --git a/src/nodes/md.cpp b/src/nodes/md.cpp index 4d20622643..9551369a04 100644 --- a/src/nodes/md.cpp +++ b/src/nodes/md.cpp @@ -107,119 +107,6 @@ std::optional MDNode::determineTimeStep(TimestepType timestepType, doubl return deltaT > requestedTimeStep ? requestedTimeStep : deltaT; } -// Evolve Species coordinates, returning new coordinates -std::vector MDNode::evolve(const ProcessPool &procPool, const PotentialMap &potentialMap, const Species *sp, - double temperature, int nSteps, double maxDeltaT, const std::vector &rInit, - std::vector &velocities) -{ - assert(sp); - assert(sp->nAtoms() == velocities.size()); - - // Create arrays - std::vector mass(sp->nAtoms(), 0.0); - std::vector pairPotentialForces(sp->nAtoms()), geometricForces(sp->nAtoms()), accelerations(sp->nAtoms()); - - // Create a species kernel - auto kernel = KernelProducer::speciesKernel(sp, potentialMap); - - // Variables - auto &atoms = sp->atoms(); - double tInstant, ke, tScale; - - // Units - // J = kg m2 s-2 --> 10 J = g Ang2 ps-2 - // If ke is in units of [g mol-1 Angstroms2 ps-2] then must use kb in units of 10 J mol-1 K-1 (= 0.8314462) - const auto kb = 0.8314462; - - // Store atomic masses for future use - std::transform(atoms.begin(), atoms.end(), mass.begin(), [](const auto &atom) { return AtomicMass::mass(atom.Z()); }); - - // Calculate total velocity and mass over all atoms - auto massSum = std::accumulate(mass.begin(), mass.end(), 0.0); - auto vCom = std::transform_reduce(velocities.begin(), velocities.end(), mass.begin(), Vector3()); - - // Remove any velocity shift - vCom /= massSum; - std::transform(velocities.begin(), velocities.end(), velocities.begin(), [vCom](auto vel) { return vel - vCom; }); - - // Calculate instantaneous temperature - ke = std::transform_reduce(mass.begin(), mass.end(), velocities.begin(), 0.0, std::plus<>(), - [](const auto m, const auto &v) { return 0.5 * m * v.dp(v); }); - tInstant = ke * 2.0 / (3.0 * atoms.size() * kb); - - // Rescale velocities for desired temperature - tScale = sqrt(temperature / tInstant); - std::transform(velocities.begin(), velocities.end(), velocities.begin(), [tScale](auto v) { return v * tScale; }); - - // Calculate total forces - kernel->totalForces(sp, pairPotentialForces, geometricForces, rInit); - - // Check for suitable timestep - if (!determineTimeStep(TimestepType::Automatic, maxDeltaT, pairPotentialForces, geometricForces)) - { - Messenger::print("Forces are currently too high for species MD to proceed. Try decreasing the maximum timestep.\n"); - return rInit; - } - - // Copy coordinates ready for propagation - auto rNew = rInit; - - // Ready to do MD propagation of the species - for (auto step = 1; step <= nSteps; ++step) - { - // Get timestep - auto optDT = determineTimeStep(TimestepType::Automatic, maxDeltaT, pairPotentialForces, geometricForces); - if (!optDT) - { - Messenger::warn("A reasonable timestep could not be determined. Stopping evolution.\n"); - break; - } - auto dT = *optDT; - auto deltaTSq = dT * dT; - - // Velocity Verlet first stage (A) - // A: r(t+dt) = r(t) + v(t)*dt + 0.5*a(t)*dt**2 - // A: v(t+dt/2) = v(t) + 0.5*a(t)*dt - // B: a(t+dt) = F(t+dt)/m - // B: v(t+dt) = v(t+dt/2) + 0.5*a(t+dt)*dt - for (auto &&[r, v, a] : zip(rNew, velocities, accelerations)) - { - // Propagate positions (by whole step)... - r += v * dT + a * 0.5 * deltaTSq; - - // ...velocities (by half step)... - v += a * 0.5 * dT; - } - - // Calculate total forces - kernel->totalForces(sp, pairPotentialForces, geometricForces, rNew); - - // Velocity Verlet second stage (B) and velocity scaling - // A: r(t+dt) = r(t) + v(t)*dt + 0.5*a(t)*dt**2 - // A: v(t+dt/2) = v(t) + 0.5*a(t)*dt - // B: a(t+dt) = F(t+dt)/m - // B: v(t+dt) = v(t+dt/2) + 0.5*a(t+dt)*dt - ke = 0.0; - for (auto &&[f1, f2, v, a, m] : zip(pairPotentialForces, geometricForces, velocities, accelerations, mass)) - { - // Determine new accelerations - a = (f1 + f2) / m; - - // ..and finally velocities again (by second half-step) - v += a * 0.5 * dT; - - ke += 0.5 * m * v.dp(v); - } - - // Rescale velocities for desired temperature - tInstant = ke * 2.0 / (3.0 * sp->nAtoms() * kb); - tScale = sqrt(temperature / tInstant); - std::transform(velocities.begin(), velocities.end(), velocities.begin(), [tScale](auto &v) { return v * tScale; }); - } - - return rNew; -} - // Run main processing NodeConstants::ProcessResult MDNode::process() {