From 6942103c27746128be372b15af5d40c0e43a32f8 Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Wed, 25 Oct 2023 11:21:00 -0500 Subject: [PATCH 001/499] Initiated the regression test setup --- tools/regression-tests/config.yaml | 10 + tools/regression-tests/data.rhodo | 191072 +++++++++++++++++ tools/regression-tests/in.lj | 31 + tools/regression-tests/in.lj.test | 31 + tools/regression-tests/in.rhodo | 27 + tools/regression-tests/in.rhodo.test | 27 + tools/regression-tests/run_tests.py | 172 + tools/regression-tests/thermo.in.lj.yaml | 15 + tools/regression-tests/thermo.in.rhodo.yaml | 15 + 9 files changed, 191400 insertions(+) create mode 100644 tools/regression-tests/config.yaml create mode 100644 tools/regression-tests/data.rhodo create mode 100644 tools/regression-tests/in.lj create mode 100644 tools/regression-tests/in.lj.test create mode 100644 tools/regression-tests/in.rhodo create mode 100644 tools/regression-tests/in.rhodo.test create mode 100644 tools/regression-tests/run_tests.py create mode 100644 tools/regression-tests/thermo.in.lj.yaml create mode 100644 tools/regression-tests/thermo.in.rhodo.yaml diff --git a/tools/regression-tests/config.yaml b/tools/regression-tests/config.yaml new file mode 100644 index 0000000000..8632d3d922 --- /dev/null +++ b/tools/regression-tests/config.yaml @@ -0,0 +1,10 @@ +--- + lmp_binary: "" + nprocs: "4" + args: "-sc none -cite none" + mpiexec: "mpirun" + mpiexec_numproc_flag: "-n" + accelerator_supported: + - omp + + diff --git a/tools/regression-tests/data.rhodo b/tools/regression-tests/data.rhodo new file mode 100644 index 0000000000..61e12b59e3 --- /dev/null +++ b/tools/regression-tests/data.rhodo @@ -0,0 +1,191072 @@ +LAMMPS data file from restart file: timestep = 5000, procs = 1 + +32000 atoms +27723 bonds +40467 angles +56829 dihedrals +1034 impropers + +68 atom types +115 bond types +243 angle types +453 dihedral types +19 improper types + +-27.5 27.5 xlo xhi +-38.5 38.5 ylo yhi 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1979 4 0.417 -7.17363 -7.05158 26.1994 0 0 0 +23860 1979 4 0.417 -6.63387 -5.77483 25.5908 0 0 0 +23861 1980 33 -0.834 -20.0243 0.779773 34.4495 0 0 -1 +23862 1980 4 0.417 -19.5226 0.561677 35.235 0 0 -1 +23863 1980 4 0.417 -19.9858 1.73479 34.3977 0 0 -1 +23864 1981 33 -0.834 12.8884 30.3165 -22.6563 0 0 0 +23865 1981 4 0.417 13.304 29.4801 -22.4463 0 0 0 +23866 1981 4 0.417 13.619 30.9141 -22.8157 0 0 0 +23867 1982 33 -0.834 -12.7413 -27.699 29.3426 0 0 0 +23868 1982 4 0.417 -13.3368 -28.1535 28.7466 0 0 0 +23869 1982 4 0.417 -13.2172 -26.9101 29.6021 0 0 0 +23870 1983 33 -0.834 26.9541 -29.044 13.7001 0 0 0 +23871 1983 4 0.417 27.0905 -29.9626 13.932 0 0 0 +23872 1983 4 0.417 26.0711 -29.0181 13.3314 0 0 0 +23873 1984 33 -0.834 -25.0622 2.4188 -18.2219 0 0 0 +23874 1984 4 0.417 -25.9327 2.67767 -18.5243 0 0 0 +23875 1984 4 0.417 -24.8093 3.10432 -17.6036 0 0 0 +23876 1985 33 -0.834 12.0574 -25.8195 -22.6741 0 0 0 +23877 1985 4 0.417 12.9807 -25.9236 -22.4441 0 0 0 +23878 1985 4 0.417 12.0521 -25.1323 -23.3404 0 0 0 +23879 1986 33 -0.834 5.92777 -3.9681 -34.3473 0 0 1 +23880 1986 4 0.417 6.42064 -3.29792 -34.8207 0 0 1 +23881 1986 4 0.417 6.58725 -4.43038 -33.8299 0 0 1 +23882 1987 33 -0.834 9.13755 38.454 -32.7899 0 0 1 +23883 1987 4 0.417 8.71061 37.8585 -33.4058 0 0 1 +23884 1987 4 0.417 9.99807 -38.3793 -33.1746 0 1 1 +23885 1988 33 -0.834 16.3074 28.4215 22.1155 0 0 0 +23886 1988 4 0.417 17.1583 28.6196 21.7243 0 0 0 +23887 1988 4 0.417 16.4276 28.591 23.0498 0 0 0 +23888 1989 33 -0.834 -18.3713 26.1466 33.7605 0 0 0 +23889 1989 4 0.417 -18.3448 26.4079 32.8401 0 0 0 +23890 1989 4 0.417 -18.0036 25.2629 33.7698 0 0 0 +23891 1990 33 -0.834 -23.0471 -9.45929 25.5859 0 0 0 +23892 1990 4 0.417 -23.0771 -8.81818 26.2961 0 0 0 +23893 1990 4 0.417 -22.1704 -9.83931 25.6426 0 0 0 +23894 1991 33 -0.834 -12.5408 1.52874 -32.9033 0 0 0 +23895 1991 4 0.417 -13.0025 1.75694 -33.7101 0 0 0 +23896 1991 4 0.417 -11.6211 1.46884 -33.1617 0 0 0 +23897 1992 33 -0.834 5.67998 -26.2544 35.2297 0 0 0 +23898 1992 4 0.417 5.17819 -26.8668 34.6918 0 0 0 +23899 1992 4 0.417 5.60531 -26.5996 36.1194 0 0 0 +23900 1993 33 -0.834 9.43284 -15.9353 -34.5155 0 0 1 +23901 1993 4 0.417 9.08961 -16.6267 -35.0816 0 0 1 +23902 1993 4 0.417 9.96495 -16.3974 -33.8679 0 0 1 +23903 1994 33 -0.834 -12.9975 19.6834 19.9026 0 0 0 +23904 1994 4 0.417 -12.7166 20.2414 20.6278 0 0 0 +23905 1994 4 0.417 -13.8875 19.9757 19.7057 0 0 0 +23906 1995 33 -0.834 -10.1406 30.2186 -33.1397 0 0 0 +23907 1995 4 0.417 -9.76631 29.8729 -33.95 0 0 0 +23908 1995 4 0.417 -10.7776 30.8719 -33.4292 0 0 0 +23909 1996 33 -0.834 23.6431 32.3817 30.1687 0 0 0 +23910 1996 4 0.417 23.6727 31.6714 29.5278 0 0 0 +23911 1996 4 0.417 23.5874 33.1786 29.6413 0 0 0 +23912 1997 33 -0.834 23.8944 -30.4569 -35.6719 0 0 0 +23913 1997 4 0.417 23.4698 -30.1189 36.2657 0 0 -1 +23914 1997 4 0.417 24.7477 -30.7685 -35.9737 0 0 0 +23915 1998 33 -0.834 -18.7552 6.49458 24.8158 0 0 0 +23916 1998 4 0.417 -17.8236 6.70528 24.7531 0 0 0 +23917 1998 4 0.417 -18.9981 6.74372 25.7076 0 0 0 +23918 1999 33 -0.834 -21.9018 -15.9027 -23.2055 0 0 0 +23919 1999 4 0.417 -22.0159 -16.0615 -24.1426 0 0 0 +23920 1999 4 0.417 -21.1914 -15.2632 -23.1552 0 0 0 +23921 2000 33 -0.834 23.248 36.0353 32.7217 0 -1 0 +23922 2000 4 0.417 22.3774 36.3438 32.4705 0 -1 0 +23923 2000 4 0.417 23.0835 35.243 33.2331 0 -1 0 +23924 2001 33 -0.834 -10.4448 -1.43768 -33.5118 0 0 0 +23925 2001 4 0.417 -11.2137 -1.17242 -33.0072 0 0 0 +23926 2001 4 0.417 -10.0957 -2.19262 -33.0381 0 0 0 +23927 2002 33 -0.834 -10.8962 -7.70783 21.3287 0 0 0 +23928 2002 4 0.417 -10.7951 -7.57117 20.3868 0 0 0 +23929 2002 4 0.417 -11.8292 -7.88634 21.4466 0 0 0 +23930 2003 33 -0.834 -9.38786 -38.1005 35.8509 0 0 -1 +23931 2003 4 0.417 -9.84138 -37.5385 35.2227 0 0 -1 +23932 2003 4 0.417 -9.73827 -37.84 -36.0234 0 0 0 +23933 2004 33 -0.834 -0.709038 36.9252 -32.613 0 0 0 +23934 2004 4 0.417 -0.372554 36.2734 -33.2279 0 0 0 +23935 2004 4 0.417 -1.63892 36.9999 -32.8274 0 0 0 +23936 2005 33 -0.834 19.0518 -18.7765 -29.7237 0 0 0 +23937 2005 4 0.417 18.209 -19.1068 -29.4126 0 0 0 +23938 2005 4 0.417 19.179 -19.2036 -30.5708 0 0 0 +23939 2006 33 -0.834 9.14802 -26.2219 33.1771 0 0 0 +23940 2006 4 0.417 10.0419 -25.9106 33.3198 0 0 0 +23941 2006 4 0.417 8.62518 -25.7589 33.8316 0 0 0 +23942 2007 33 -0.834 10.9955 -6.64745 35.5508 0 0 -1 +23943 2007 4 0.417 11.667 -6.83638 36.2062 0 0 -1 +23944 2007 4 0.417 11.4612 -6.67611 34.715 0 0 -1 +23945 2008 33 -0.834 24.7319 37.1247 -30.105 -1 -1 0 +23946 2008 4 0.417 25.0045 37.643 -29.3479 -1 -1 0 +23947 2008 4 0.417 25.4099 37.2843 -30.7617 -1 -1 0 +23948 2009 33 -0.834 -12.0902 -4.81065 20.307 0 0 0 +23949 2009 4 0.417 -12.8836 -4.86246 19.774 0 0 0 +23950 2009 4 0.417 -11.4919 -5.44276 19.9088 0 0 0 +23951 2010 33 -0.834 -12.6953 15.444 30.491 0 0 0 +23952 2010 4 0.417 -13.3439 15.4695 31.1944 0 0 0 +23953 2010 4 0.417 -11.9362 15.0095 30.88 0 0 0 +23954 2011 33 -0.834 25.4153 5.65225 31.8297 -1 0 0 +23955 2011 4 0.417 25.2166 4.89953 32.3866 -1 0 0 +23956 2011 4 0.417 26.0351 5.31522 31.1828 -1 0 0 +23957 2012 33 -0.834 5.32921 18.2291 25.2078 0 0 0 +23958 2012 4 0.417 5.03531 19.1371 25.281 0 0 0 +23959 2012 4 0.417 5.09876 17.8337 26.0485 0 0 0 +23960 2013 33 -0.834 -23.8816 -28.1833 -35.0844 1 1 0 +23961 2013 4 0.417 -23.2098 -27.6209 -34.6988 1 1 0 +23962 2013 4 0.417 -23.7611 -29.0302 -34.655 1 1 0 +23963 2014 33 -0.834 18.4902 25.7648 -33.9932 0 0 1 +23964 2014 4 0.417 17.5857 26.0769 -34.0163 0 0 1 +23965 2014 4 0.417 18.6975 25.5619 -34.9054 0 0 1 +23966 2015 33 -0.834 19.1793 8.45293 12.1108 0 0 0 +23967 2015 4 0.417 18.693 8.56498 11.294 0 0 0 +23968 2015 4 0.417 19.1154 9.30273 12.5467 0 0 0 +23969 2016 33 -0.834 15.8297 4.42769 -24.8749 0 0 0 +23970 2016 4 0.417 15.4568 4.60332 -24.011 0 0 0 +23971 2016 4 0.417 15.6416 3.50271 -25.0339 0 0 0 +23972 2017 33 -0.834 -12.7709 21.3893 -32.5582 0 0 0 +23973 2017 4 0.417 -11.8659 21.6 -32.788 0 0 0 +23974 2017 4 0.417 -13.2991 21.9652 -33.111 0 0 0 +23975 2018 33 -0.834 -14.5477 -28.8267 27.5299 0 0 0 +23976 2018 4 0.417 -14.6332 -29.3975 26.7664 0 0 0 +23977 2018 4 0.417 -15.1479 -29.1987 28.1761 0 0 0 +23978 2019 33 -0.834 22.8826 28.8273 -31.3588 -1 0 0 +23979 2019 4 0.417 22.221 28.1401 -31.4381 -1 0 0 +23980 2019 4 0.417 22.6263 29.4831 -32.0071 -1 0 0 +23981 2020 33 -0.834 19.2351 -17.0475 -22.5446 0 0 0 +23982 2020 4 0.417 18.9349 -16.4107 -23.193 0 0 0 +23983 2020 4 0.417 18.7623 -16.8168 -21.7449 0 0 0 +23984 2021 33 -0.834 24.3598 28.5793 34.7476 -1 0 -1 +23985 2021 4 0.417 24.092 27.7105 34.4483 -1 0 -1 +23986 2021 4 0.417 24.0596 29.1732 34.0595 -1 0 -1 +23987 2022 33 -0.834 -18.4344 8.48627 33.8155 0 0 -1 +23988 2022 4 0.417 -18.4001 9.38707 33.4936 0 0 -1 +23989 2022 4 0.417 -19.3678 8.2758 33.8407 0 0 -1 +23990 2023 33 -0.834 -0.304358 30.7037 -20.5605 0 0 0 +23991 2023 4 0.417 0.48369 30.3419 -20.9659 0 0 0 +23992 2023 4 0.417 -0.851101 30.9742 -21.2981 0 0 0 +23993 2024 33 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@@ -0,0 +1,31 @@ +# 3d Lennard-Jones melt + +variable x index 1 +variable y index 1 +variable z index 1 + +variable xx equal 20*$x +variable yy equal 20*$y +variable zz equal 20*$z + +units lj +atom_style atomic + +lattice fcc 0.8442 +region box block 0 ${xx} 0 ${yy} 0 ${zz} +create_box 1 box +create_atoms 1 box +mass 1 1.0 + +velocity all create 1.44 87287 loop geom + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 + +neighbor 0.3 bin +neigh_modify delay 0 every 20 check no + +fix 1 all nve + #REG:ADD thermo 10 + #REG:ADD thermo_style yaml +run 100 diff --git a/tools/regression-tests/in.lj.test b/tools/regression-tests/in.lj.test new file mode 100644 index 0000000000..46fe9d8f3f --- /dev/null +++ b/tools/regression-tests/in.lj.test @@ -0,0 +1,31 @@ +# 3d Lennard-Jones melt + +variable x index 1 +variable y index 1 +variable z index 1 + +variable xx equal 20*$x +variable yy equal 20*$y +variable zz equal 20*$z + +units lj +atom_style atomic + +lattice fcc 0.8442 +region box block 0 ${xx} 0 ${yy} 0 ${zz} +create_box 1 box +create_atoms 1 box +mass 1 1.0 + +velocity all create 1.44 87287 loop geom + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 + +neighbor 0.3 bin +neigh_modify delay 0 every 20 check no + +fix 1 all nve + thermo 10 + thermo_style yaml +run 100 diff --git a/tools/regression-tests/in.rhodo b/tools/regression-tests/in.rhodo new file mode 100644 index 0000000000..375b1da230 --- /dev/null +++ b/tools/regression-tests/in.rhodo @@ -0,0 +1,27 @@ +# Rhodopsin model + +units real +neigh_modify delay 5 every 1 #REG:ADD check no + +atom_style full +bond_style harmonic +angle_style charmm +dihedral_style charmm +improper_style harmonic +pair_style lj/charmm/coul/long 8.0 10.0 +pair_modify mix arithmetic +kspace_style pppm 1e-4 + +read_data data.rhodo + +fix 1 all shake 0.0001 5 0 m 1.0 a 232 +fix 2 all npt temp 300.0 300.0 100.0 & + z 0.0 0.0 1000.0 mtk no pchain 0 tchain 1 + +special_bonds charmm + +thermo 50 #REG:SUB thermo 20 +thermo_style multi #REG:SUB thermo_style yaml +timestep 2.0 + +run 100 #REG:SUB run 200 post no diff --git a/tools/regression-tests/in.rhodo.test b/tools/regression-tests/in.rhodo.test new file mode 100644 index 0000000000..9e7d159b89 --- /dev/null +++ b/tools/regression-tests/in.rhodo.test @@ -0,0 +1,27 @@ +# Rhodopsin model + +units real +neigh_modify delay 5 every 1 check no + +atom_style full +bond_style harmonic +angle_style charmm +dihedral_style charmm +improper_style harmonic +pair_style lj/charmm/coul/long 8.0 10.0 +pair_modify mix arithmetic +kspace_style pppm 1e-4 + +read_data data.rhodo + +fix 1 all shake 0.0001 5 0 m 1.0 a 232 +fix 2 all npt temp 300.0 300.0 100.0 & + z 0.0 0.0 1000.0 mtk no pchain 0 tchain 1 + +special_bonds charmm + + thermo 20 + thermo_style yaml +timestep 2.0 + + run 200 post no diff --git a/tools/regression-tests/run_tests.py b/tools/regression-tests/run_tests.py new file mode 100644 index 0000000000..96405c6ef6 --- /dev/null +++ b/tools/regression-tests/run_tests.py @@ -0,0 +1,172 @@ +''' +UPDATE: Oct 25, 2023: + Launching the LAMMPS binary under testing using a configuration defined in a yaml file (e.g. config.yaml) + this way we can launch LAMMPS with mpirun with more flexibility. Also it simplifies the build configuration. + + python3 run_tests.py /path/to/lmp_binary + +Original plan: using the LAMMPS Python module + The following steps are for setting up regression tests with the LAMMPS Python module + + 0) Create a virtual environment, and activate it + + python -m venv lmp-venv + source lmp-venv/bin/activate + PYTHON_EXECUTABLE=`which python` + INSTALL_PREFIX=$(${PYTHON_EXECUTABLE} -c "import sys; print(sys.prefix)") + + 1) Build LAMMPS as a shared lib and install the LAMMPS python module into the virtual environment + + git clone https://github.com/lammps/lammps.git lammps + cd lammps + mkdir build && cd build + cmake ../cmake/presets/basic.cmake -DBUILD_SHARED_LIBS=on -DCMAKE_INSTALL_PREFIX=$INSTALL_PREFIX + make -j4 + make install-python + + 2) Run this script, after activating the virtual environment and having the input scripts with markers ready: + + source lmp-venv/bin/activate + python3 run_tests.py + +''' + +#from lammps import lammps +import sys +import re, yaml +import subprocess + +try: + from yaml import CSafeLoader as Loader +except ImportError: + from yaml import SafeLoader as Loader + +''' + inputFileName: input file with comments #REG:ADD and #REG:SUB as markers + outputFileName: modified input file ready for testing +''' +def processing_markers(inputFileName, outputFileName): + # read in the script + with open(inputFileName, 'r') as file: + data = file.read() + + # replace #REG:ADD with empty string (i.e. adding the text at the end of the line) + data = data.replace("#REG:ADD", "") + + # replace the line contaning #REG:SUB with a line with the text that follows this marker + data = data.splitlines() + separator="#REG:SUB" + out = [] + for line in data: + s = line.split(separator) + if len(s) < 2: + out.append(line) + else: + out.append(s[1]) + + # write data to the new script + with open(outputFileName, 'w') as file: + for line in out: + file.write(line + "\n") + +''' + yamlFileName: input YAML file with thermo structured as described in https://docs.lammps.org/Howto_structured_data.html + return: thermo, which is a list containing a dictionary for each run where the tag "keywords" maps to the list + of thermo header strings and the tag “data” has a list of lists where the outer list represents the lines + of output and the inner list the values of the columns matching the header keywords for that step. +''' +def extract_thermo(yamlFileName): + docs = "" + with open(yamlFileName) as f: + for line in f: + m = re.search(r"^(keywords:.*$|data:$|---$|\.\.\.$| - \[.*\]$)", line) + if m: docs += m.group(0) + '\n' + + thermo = list(yaml.load_all(docs, Loader=Loader)) + return thermo + +''' + launch LAMMPS using the configuration defined in the dictionary config with an input file + TODO: + - generate new reference values if needed + - wrap subprocess with try/catch to handle exceptions +''' +def execute(lmp_binary, config, input_file_name, generate_ref_yaml=False): + cmd_str = config['mpiexec'] + " " + config['mpiexec_numproc_flag'] + " " + config['nprocs'] + " " + cmd_str += lmp_binary + " -in " + input_file_name + " " + config['args'] + print(f"Execute: {cmd_str}") + p = subprocess.run(cmd_str, shell=True, text=True, capture_output=True) + output = p.stdout.split('\n') + +''' + TODO: + - process "lmp -h" to get the list of installed packages + - automate tagging the example input scripts of the installed packages +''' +if __name__ == "__main__": + + lmp_binary = "" + # if lmp binary is specified in the command line + if len(sys.argv) >= 2: + lmp_binary = sys.argv[1] + + # list of input scripts with markers #REG:SUB and #REG:ADD + input_list=['in.lj', 'in.rhodo'] + + # read in the configuration of the tests + with open("config.yaml", 'r') as f: + config = yaml.load(f, Loader=Loader) + print(config) + + # check if lmp_binary is specified in the config yaml + if lmp_binary == "": + if config['lmp_binary'] == "": + print("Needs a valid LAMMPS binary") + exit + else: + lmp_binary = config['lmp_binary'] + + # iterative over the input scripts + for input in input_list: + input_test=input + '.test' + processing_markers(input, input_test) + + str_t = "Running " + input_test + print(str_t) + print(f"-"*len(str_t)) + + # using the LAMMPS python module (for single-proc runs) + # lmp = lammps() + # lmp.file(input_test) + + # or more customizable with config.yaml + execute(lmp_binary, config, input_test) + + # process thermo output + thermo = extract_thermo("log.lammps") + + num_runs = len(thermo) + if num_runs == 0: + print(f"Failed with {input_test}\n") + continue + + print(f"Number of runs: {num_runs}") + + # read in the thermo yaml output + thermo_ref_file = 'thermo.' + input + '.yaml' + thermo_ref = extract_thermo(thermo_ref_file) + + # comparing output vs reference values + width = 20 + print("Quantities".ljust(width) + "Output".center(width) + "Reference".center(width) + "Diff.".center(width)) + irun = 0 + num_fields = len(thermo[irun]['keywords']) + for i in range(num_fields): + val = thermo[irun]['data'][2][i] + ref = thermo[0]['data'][2][i] + diff = float(val) - float(ref) + print(f"{thermo[0]['keywords'][i].ljust(width)} {str(val).rjust(20)} {str(ref).rjust(20)} {str(diff).rjust(20)}") + print("-"*(4*width+3)) + + + diff --git a/tools/regression-tests/thermo.in.lj.yaml b/tools/regression-tests/thermo.in.lj.yaml new file mode 100644 index 0000000000..d8f93cd377 --- /dev/null +++ b/tools/regression-tests/thermo.in.lj.yaml @@ -0,0 +1,15 @@ +--- +keywords: ['Step', 'Temp', 'KinEng', 'PotEng', 'E_bond', 'E_angle', 'E_dihed', 'E_impro', 'E_vdwl', 'E_coul', 'E_long', 'Press', ] +data: + - [0, 1.44000000000001, 2.15993250000001, -6.77336805323422, 0, 0, 0, 0, -6.77336805323422, 0, 0, -5.01970725908556, ] + - [10, 1.12539487029313, 1.68803955255514, -6.30005271976029, 0, 0, 0, 0, -6.30005271976029, 0, 0, -2.55968522600129, ] + - [20, 0.625793798302192, 0.938661363368992, -5.55655653922756, 0, 0, 0, 0, -5.55655653922756, 0, 0, 0.973517658007722, ] + - [30, 0.745927295413064, 1.11885597777762, -5.73951278150759, 0, 0, 0, 0, -5.73951278150759, 0, 0, 0.339284096694852, ] + - [40, 0.731026217827733, 1.09650505988764, -5.71764564663628, 0, 0, 0, 0, -5.71764564663628, 0, 0, 0.388973418756238, ] + - [50, 0.740091517740786, 1.11010258482128, -5.73150426762886, 0, 0, 0, 0, -5.73150426762886, 0, 0, 0.335273324523691, ] + - [60, 0.750500641591031, 1.12571578266897, -5.74713299283555, 0, 0, 0, 0, -5.74713299283555, 0, 0, 0.26343139026926, ] + - [70, 0.755436366857812, 1.13311913920702, -5.75480059117447, 0, 0, 0, 0, -5.75480059117447, 0, 0, 0.224276619217515, ] + - [80, 0.759974280364828, 1.13992579675285, -5.76187162670983, 0, 0, 0, 0, -5.76187162670983, 0, 0, 0.191626237124102, ] + - [90, 0.760464250735042, 1.14066072934081, -5.76280209529731, 0, 0, 0, 0, -5.76280209529731, 0, 0, 0.189478083345243, ] + - [100, 0.757453103239936, 1.13614414924569, -5.75850548601596, 0, 0, 0, 0, -5.75850548601596, 0, 0, 0.207261053624723, ] +... diff --git a/tools/regression-tests/thermo.in.rhodo.yaml b/tools/regression-tests/thermo.in.rhodo.yaml new file mode 100644 index 0000000000..f028e9e3bd --- /dev/null +++ b/tools/regression-tests/thermo.in.rhodo.yaml @@ -0,0 +1,15 @@ +--- +keywords: ['Step', 'Temp', 'KinEng', 'PotEng', 'E_bond', 'E_angle', 'E_dihed', 'E_impro', 'E_vdwl', 'E_coul', 'E_long', 'Press', 'Volume', ] +data: + - [0, 299.039674593374, 21444.8312841477, -46801.0376681541, 2537.99401058653, 10921.3742085766, 5211.78649955145, 213.511585445475, -2307.86341545531, 207025.89272923, -270403.733286089, -149.330107246328, 307995.0335, ] + - [20, 299.99775596386, 21513.5375298139, -46857.6878168353, 2540.16808710553, 10813.4472821057, 5184.14211975371, 221.342010137235, -2204.37204196886, 206976.604587209, -270389.019861177, 477.300972239503, 307985.712575511, ] + - [40, 300.820676434129, 21572.5510726462, -46903.9535613665, 2554.70824060399, 10802.5198367863, 5193.55697621983, 227.543745597181, -2099.98472913888, 206823.579169277, -270405.876800712, 139.994267989278, 308012.644819437, ] + - [60, 299.2331882218, 21458.7085969772, -46780.429323943, 2596.24317980854, 10780.8170148765, 5226.16290108029, 222.228413660505, -2104.75642217625, 206899.797834027, -270400.92224522, 127.22108251404, 308056.810003531, ] + - [80, 300.46072237423, 21546.737928972, -46847.0583926036, 2536.59042271716, 10924.8018010137, 5186.04740702919, 222.7881900458, -2041.9411984891, 206726.747509985, -270402.092524906, -413.008542107374, 308097.593860177, ] + - [100, 301.090606450347, 21591.9083825557, -46882.6386958151, 2567.98068348825, 10781.9571167463, 5198.74922392828, 216.786418763304, -1902.66178448095, 206659.522653541, -270404.973007801, 6.7406473046388, 308134.228503829, ] + - [120, 300.685941196944, 21562.8888950994, -46837.9522831012, 2541.01730379153, 10831.9758258843, 5226.65101853851, 223.572832322853, -1975.83494841013, 206719.093753221, -270404.42806845, 428.656137442736, 308222.498901718, ] + - [140, 298.380498037274, 21397.5601986261, -46664.8022666901, 2493.80367285064, 10925.8992265538, 5266.80649683893, 219.398357899592, -1911.54569787679, 206747.9911322, -270407.155455156, -173.318924696789, 308402.211640527, ] + - [160, 297.736178370372, 21351.3545352186, -46582.6109596667, 2492.19606551665, 11004.0458067009, 5281.49837380749, 213.676293532578, -2047.52570313019, 206880.475440937, -270406.977237031, 42.9380783207654, 308627.866482533, ] + - [180, 299.513482118553, 21478.8091248888, -46647.4003388357, 2471.17948439442, 11079.0862594569, 5266.33520079545, 227.130563582703, -2320.66315429553, 207032.450828902, -270402.919521672, 36.7672752293621, 308836.815084476, ] + - [200, 300.804014463663, 21571.356203952, -46650.2048512757, 2488.69566833254, 11073.4385663243, 5221.75299737997, 232.855292128454, -2167.74358296738, 206902.920361046, -270402.124153519, 20.6683483419149, 308997.56038946, ] +... From 109becc54207ba4a2a141341863da02efd2a98e4 Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Sun, 5 Nov 2023 23:39:44 -0600 Subject: [PATCH 002/499] Retrieved the list of installed packages --- tools/regression-tests/run_tests.py | 27 +++++++++++++++++++++++++-- 1 file changed, 25 insertions(+), 2 deletions(-) diff --git a/tools/regression-tests/run_tests.py b/tools/regression-tests/run_tests.py index 96405c6ef6..4b20959eba 100644 --- a/tools/regression-tests/run_tests.py +++ b/tools/regression-tests/run_tests.py @@ -85,6 +85,26 @@ def extract_thermo(yamlFileName): thermo = list(yaml.load_all(docs, Loader=Loader)) return thermo +''' + return the list of installed packages +''' +def get_installed_packages(lmp_binary): + cmd_str = lmp_binary + " -h" + p = subprocess.run(cmd_str, shell=True, text=True, capture_output=True) + output = p.stdout.split('\n') + reading = False + row = 0 + for l in output: + if l != "": + if l == "Installed packages:": + reading = True + n = row + if reading == True and row > n: + packages = l.strip() + break + row += 1 + return packages.split(" ") + ''' launch LAMMPS using the configuration defined in the dictionary config with an input file TODO: @@ -116,7 +136,7 @@ if __name__ == "__main__": # read in the configuration of the tests with open("config.yaml", 'r') as f: config = yaml.load(f, Loader=Loader) - print(config) + print(f"Configuration: {config}") # check if lmp_binary is specified in the config yaml if lmp_binary == "": @@ -125,7 +145,10 @@ if __name__ == "__main__": exit else: lmp_binary = config['lmp_binary'] - + + packages = get_installed_packages(lmp_binary) + print(f"List of installed packages: {packages}") + # iterative over the input scripts for input in input_list: input_test=input + '.test' From 9642a950b1e2ff4983765e47727021055ad065e9 Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Mon, 13 Nov 2023 11:19:59 -0600 Subject: [PATCH 003/499] Updated run_tests.py, added in.eam --- tools/regression-tests/config.yaml | 2 +- tools/regression-tests/in.eam | 33 +++++++ tools/regression-tests/run_tests.py | 114 ++++++++++++---------- tools/regression-tests/thermo.in.eam.yaml | 15 +++ 4 files changed, 113 insertions(+), 51 deletions(-) create mode 100644 tools/regression-tests/in.eam create mode 100644 tools/regression-tests/thermo.in.eam.yaml diff --git a/tools/regression-tests/config.yaml b/tools/regression-tests/config.yaml index 8632d3d922..5503b722e4 100644 --- a/tools/regression-tests/config.yaml +++ b/tools/regression-tests/config.yaml @@ -1,7 +1,7 @@ --- lmp_binary: "" nprocs: "4" - args: "-sc none -cite none" + args: "-cite none -sc none" mpiexec: "mpirun" mpiexec_numproc_flag: "-n" accelerator_supported: diff --git a/tools/regression-tests/in.eam b/tools/regression-tests/in.eam new file mode 100644 index 0000000000..52ad09b2be --- /dev/null +++ b/tools/regression-tests/in.eam @@ -0,0 +1,33 @@ +# bulk Cu lattice + +variable x index 1 +variable y index 1 +variable z index 1 + +variable xx equal 20*$x +variable yy equal 20*$y +variable zz equal 20*$z + +units metal +atom_style atomic + +lattice fcc 3.615 +region box block 0 ${xx} 0 ${yy} 0 ${zz} +create_box 1 box +create_atoms 1 box + +pair_style eam +pair_coeff 1 1 Cu_u3.eam + +velocity all create 1600.0 376847 loop geom + +neighbor 1.0 bin +neigh_modify every 1 delay 5 check yes + +fix 1 all nve + +timestep 0.005 +thermo 50 + #REG:ADD thermo 10 + #REG:ADD thermo_style yaml +run 100 diff --git a/tools/regression-tests/run_tests.py b/tools/regression-tests/run_tests.py index 4b20959eba..429ab16004 100644 --- a/tools/regression-tests/run_tests.py +++ b/tools/regression-tests/run_tests.py @@ -32,6 +32,7 @@ Original plan: using the LAMMPS Python module ''' #from lammps import lammps +import os import sys import re, yaml import subprocess @@ -76,14 +77,14 @@ def processing_markers(inputFileName, outputFileName): of output and the inner list the values of the columns matching the header keywords for that step. ''' def extract_thermo(yamlFileName): - docs = "" + docs = "" with open(yamlFileName) as f: - for line in f: - m = re.search(r"^(keywords:.*$|data:$|---$|\.\.\.$| - \[.*\]$)", line) - if m: docs += m.group(0) + '\n' + for line in f: + m = re.search(r"^(keywords:.*$|data:$|---$|\.\.\.$| - \[.*\]$)", line) + if m: docs += m.group(0) + '\n' + thermo = list(yaml.load_all(docs, Loader=Loader)) + return thermo - thermo = list(yaml.load_all(docs, Loader=Loader)) - return thermo ''' return the list of installed packages @@ -119,42 +120,17 @@ def execute(lmp_binary, config, input_file_name, generate_ref_yaml=False): output = p.stdout.split('\n') ''' - TODO: - - process "lmp -h" to get the list of installed packages - - automate tagging the example input scripts of the installed packages + Iterate over a list of input files ''' -if __name__ == "__main__": - - lmp_binary = "" - # if lmp binary is specified in the command line - if len(sys.argv) >= 2: - lmp_binary = sys.argv[1] - - # list of input scripts with markers #REG:SUB and #REG:ADD - input_list=['in.lj', 'in.rhodo'] - - # read in the configuration of the tests - with open("config.yaml", 'r') as f: - config = yaml.load(f, Loader=Loader) - print(f"Configuration: {config}") - - # check if lmp_binary is specified in the config yaml - if lmp_binary == "": - if config['lmp_binary'] == "": - print("Needs a valid LAMMPS binary") - exit - else: - lmp_binary = config['lmp_binary'] - - packages = get_installed_packages(lmp_binary) - print(f"List of installed packages: {packages}") - +def iterate(input_list): + num_tests = len(input_list) + test_id = 0 # iterative over the input scripts for input in input_list: input_test=input + '.test' processing_markers(input, input_test) - - str_t = "Running " + input_test + + str_t = "\nRunning " + input_test + f" ({test_id+1}/{num_tests})" print(str_t) print(f"-"*len(str_t)) @@ -175,21 +151,59 @@ if __name__ == "__main__": print(f"Number of runs: {num_runs}") - # read in the thermo yaml output + # read in the thermo yaml output thermo_ref_file = 'thermo.' + input + '.yaml' - thermo_ref = extract_thermo(thermo_ref_file) + file_exist = os.path.isfile(thermo_ref_file) + if file_exist == True: + thermo_ref = extract_thermo(thermo_ref_file) + # comparing output vs reference values + width = 20 + print("Quantities".ljust(width) + "Output".center(width) + "Reference".center(width) + "Absolute Diff.".center(width)) + irun = 0 + num_fields = len(thermo[irun]['keywords']) + for i in range(num_fields): + val = thermo[irun]['data'][2][i] + ref = thermo_ref[0]['data'][2][i] + diff = abs(float(val) - float(ref)) + print(f"{thermo[0]['keywords'][i].ljust(width)} {str(val).rjust(20)} {str(ref).rjust(20)} {str(diff).rjust(20)}") + print("-"*(4*width+3)) + else: + print(f"{thermo_ref_file} does not exist") - # comparing output vs reference values - width = 20 - print("Quantities".ljust(width) + "Output".center(width) + "Reference".center(width) + "Diff.".center(width)) - irun = 0 - num_fields = len(thermo[irun]['keywords']) - for i in range(num_fields): - val = thermo[irun]['data'][2][i] - ref = thermo[0]['data'][2][i] - diff = float(val) - float(ref) - print(f"{thermo[0]['keywords'][i].ljust(width)} {str(val).rjust(20)} {str(ref).rjust(20)} {str(diff).rjust(20)}") - print("-"*(4*width+3)) + test_id = test_id + 1 + +''' + TODO: + - automate tagging the example input scripts of the installed packages +''' +if __name__ == "__main__": + + lmp_binary = "" + # if lmp binary is specified in the command line + if len(sys.argv) >= 2: + lmp_binary = sys.argv[1] + + # read in the configuration of the tests + with open("config.yaml", 'r') as f: + config = yaml.load(f, Loader=Loader) + print(f"Using configuration (config.yaml): {config}") + + # check if lmp_binary is specified in the config yaml + if lmp_binary == "": + if config['lmp_binary'] == "": + print("Needs a valid LAMMPS binary") + quit() + else: + lmp_binary = config['lmp_binary'] + + packages = get_installed_packages(lmp_binary) + print(f"List of installed packages: {packages}") + + # list of input scripts with markers #REG:SUB and #REG:ADD + input_list=['in.lj', 'in.rhodo', 'in.eam'] + iterate(input_list) + + diff --git a/tools/regression-tests/thermo.in.eam.yaml b/tools/regression-tests/thermo.in.eam.yaml new file mode 100644 index 0000000000..2f35dab32a --- /dev/null +++ b/tools/regression-tests/thermo.in.eam.yaml @@ -0,0 +1,15 @@ +--- +keywords: ['Step', 'Temp', 'KinEng', 'PotEng', 'E_bond', 'E_angle', 'E_dihed', 'E_impro', 'E_vdwl', 'E_coul', 'E_long', 'Press', ] +data: + - [0, 1600, 6617.91260776801, -113280.000072732, 0, 0, 0, 0, -113280.000072732, 0, 0, 18703.5733590786, ] + - [10, 473.075171198982, 1956.73133743734, -108592.757662215, 0, 0, 0, 0, -108592.757662215, 0, 0, 65007.8051489985, ] + - [20, 689.689854167477, 2852.69198834039, -109489.251907802, 0, 0, 0, 0, -109489.251907802, 0, 0, 56267.634866368, ] + - [30, 841.856190288618, 3482.08168477412, -110123.151645126, 0, 0, 0, 0, -110123.151645126, 0, 0, 49488.1515372045, ] + - [40, 827.419726437702, 3422.36964969251, -110064.737822112, 0, 0, 0, 0, -110064.737822112, 0, 0, 49854.6864766699, ] + - [50, 781.690490558118, 3233.22459552308, -109873.352660295, 0, 0, 0, 0, -109873.352660295, 0, 0, 52273.0876331655, ] + - [60, 780.747802722756, 3229.32545445381, -109868.923385691, 0, 0, 0, 0, -109868.923385691, 0, 0, 52252.1522501737, ] + - [70, 806.799997324889, 3337.08242140223, -109977.925957088, 0, 0, 0, 0, -109977.925957088, 0, 0, 50992.7157022178, ] + - [80, 799.695223757426, 3307.69568979758, -109948.512278196, 0, 0, 0, 0, -109948.512278196, 0, 0, 51399.999740487, ] + - [90, 794.810812127474, 3287.49280898046, -109927.982616419, 0, 0, 0, 0, -109927.982616419, 0, 0, 51663.7899893559, ] + - [100, 801.831998834122, 3316.5338089976, -109957.300436382, 0, 0, 0, 0, -109957.300436382, 0, 0, 51322.8213110334, ] +... From 476c5698049619cad58d084b0747877ce3c062fb Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Mon, 13 Nov 2023 11:35:27 -0600 Subject: [PATCH 004/499] Used the last thermo step in the log file for comparison --- tools/regression-tests/run_tests.py | 10 ++++++++-- 1 file changed, 8 insertions(+), 2 deletions(-) diff --git a/tools/regression-tests/run_tests.py b/tools/regression-tests/run_tests.py index 429ab16004..0ff51f4f6e 100644 --- a/tools/regression-tests/run_tests.py +++ b/tools/regression-tests/run_tests.py @@ -161,9 +161,15 @@ def iterate(input_list): print("Quantities".ljust(width) + "Output".center(width) + "Reference".center(width) + "Absolute Diff.".center(width)) irun = 0 num_fields = len(thermo[irun]['keywords']) + + # get the total number of the thermo output lines + nthermo_steps = len(thermo[irun]['data']) + # get the output at thelast timestep + thermo_step = nthermo_steps - 1 + print(f"nthermo_steps = {nthermo_steps}") for i in range(num_fields): - val = thermo[irun]['data'][2][i] - ref = thermo_ref[0]['data'][2][i] + val = thermo[irun]['data'][thermo_step][i] + ref = thermo_ref[0]['data'][thermo_step][i] diff = abs(float(val) - float(ref)) print(f"{thermo[0]['keywords'][i].ljust(width)} {str(val).rjust(20)} {str(ref).rjust(20)} {str(diff).rjust(20)}") print("-"*(4*width+3)) From 3a93b16cff9cebd1d9132fa6bf64e86811d8c585 Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Mon, 13 Nov 2023 11:52:21 -0600 Subject: [PATCH 005/499] Added argument parsers --- tools/regression-tests/run_tests.py | 30 +++++++++++++++++++++++------ 1 file changed, 24 insertions(+), 6 deletions(-) diff --git a/tools/regression-tests/run_tests.py b/tools/regression-tests/run_tests.py index 0ff51f4f6e..b6ac0e4a5e 100644 --- a/tools/regression-tests/run_tests.py +++ b/tools/regression-tests/run_tests.py @@ -3,7 +3,7 @@ UPDATE: Oct 25, 2023: Launching the LAMMPS binary under testing using a configuration defined in a yaml file (e.g. config.yaml) this way we can launch LAMMPS with mpirun with more flexibility. Also it simplifies the build configuration. - python3 run_tests.py /path/to/lmp_binary + python3 run_tests.py --lmp-bin=/path/to/lmp_binary --config-file=config.yaml --gen-ref=False Original plan: using the LAMMPS Python module The following steps are for setting up regression tests with the LAMMPS Python module @@ -37,6 +37,9 @@ import sys import re, yaml import subprocess +import optparse, sys +from optparse import OptionParser + try: from yaml import CSafeLoader as Loader except ImportError: @@ -184,15 +187,30 @@ def iterate(input_list): ''' if __name__ == "__main__": + # default values lmp_binary = "" - # if lmp binary is specified in the command line - if len(sys.argv) >= 2: - lmp_binary = sys.argv[1] + configFileName = "config.yaml" + genref = False + # parse the arguments + parser = OptionParser() + parser.add_option("--lmp-bin", dest="lmp_binary", type = "string", default="", + help="LAMMPS binary") + parser.add_option("--config-file", dest="config_file", type = "string", default="config.yaml", + help="Configuration YAML file") + parser.add_option("--gen-ref",dest="genref", default=False, + help="Generating reference data") + + (options, args) = parser.parse_args() + + lmp_binary = options.lmp_binary + config_file= options.config_file + genref = options.genref + # read in the configuration of the tests - with open("config.yaml", 'r') as f: + with open(configFileName, 'r') as f: config = yaml.load(f, Loader=Loader) - print(f"Using configuration (config.yaml): {config}") + print(f"Using configuration {configFileName}: {config}") # check if lmp_binary is specified in the config yaml if lmp_binary == "": From 25d862d7b47d786e30b484eae9e1f8cd41dc4640 Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Mon, 13 Nov 2023 15:17:22 -0600 Subject: [PATCH 006/499] Added README.md --- tools/regression-tests/README.md | 10 ++++++++++ 1 file changed, 10 insertions(+) create mode 100644 tools/regression-tests/README.md diff --git a/tools/regression-tests/README.md b/tools/regression-tests/README.md new file mode 100644 index 0000000000..4eef685940 --- /dev/null +++ b/tools/regression-tests/README.md @@ -0,0 +1,10 @@ +This is a work in progress for enabling regression tests using in-place example scripts. + +Usage: (to be changed) +``` + python3 --lmp-bin=../../build/lmp --config-file=config.yaml +``` + +will iterative through the input scripts `in.*` in the working folder +using the given LAMMPS binary and the configuration defined in `config.yaml`. + From 3c915b14a7223b2d65b540410c0fa3f70a72d782 Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Mon, 13 Nov 2023 15:18:36 -0600 Subject: [PATCH 007/499] Renamed the README file --- tools/regression-tests/{README.md => README} | 0 1 file changed, 0 insertions(+), 0 deletions(-) rename tools/regression-tests/{README.md => README} (100%) diff --git a/tools/regression-tests/README.md b/tools/regression-tests/README similarity index 100% rename from tools/regression-tests/README.md rename to tools/regression-tests/README From 1957eb5ca853293d5b0b3b5531a08ede2af2e487 Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Fri, 8 Dec 2023 10:21:35 -0600 Subject: [PATCH 008/499] Attempted to change dir to individual example folders --- tools/regression-tests/run_tests.py | 77 ++++++++++++++++++++++++++--- 1 file changed, 69 insertions(+), 8 deletions(-) diff --git a/tools/regression-tests/run_tests.py b/tools/regression-tests/run_tests.py index b6ac0e4a5e..60170410cb 100644 --- a/tools/regression-tests/run_tests.py +++ b/tools/regression-tests/run_tests.py @@ -49,7 +49,7 @@ except ImportError: inputFileName: input file with comments #REG:ADD and #REG:SUB as markers outputFileName: modified input file ready for testing ''' -def processing_markers(inputFileName, outputFileName): +def process_markers(inputFileName, outputFileName): # read in the script with open(inputFileName, 'r') as file: data = file.read() @@ -122,16 +122,57 @@ def execute(lmp_binary, config, input_file_name, generate_ref_yaml=False): p = subprocess.run(cmd_str, shell=True, text=True, capture_output=True) output = p.stdout.split('\n') + +''' + attempt to plug in the REG markers before each run command + #REG:ADD thermo 10 + #REG:ADD thermo_style yaml +''' + +def generate_markers(inputFileName, outputFileName): + # read in the script + with open(inputFileName, 'r') as file: + data = file.read() + + lines = data.splitlines() + out = [] + for line in lines: + s = line.split() + if len(s) > 0: + if s[0] == "run": + out.append(" #REG:ADD thermo 10") + out.append(" #REG:ADD thermo_style yaml") + out.append(line) + + # write data to the new script + with open(outputFileName, 'w') as file: + for line in out: + file.write(line + "\n") + ''' Iterate over a list of input files ''' -def iterate(input_list): +def iterate(input_list, input_has_markers=False): num_tests = len(input_list) test_id = 0 # iterative over the input scripts for input in input_list: - input_test=input + '.test' - processing_markers(input, input_test) + input_test = input + '.test' + + if input_has_markers == False: + input_markers = input + '.markers' + # if the .test file with the REG markers does not exist + # attempt to plug in the REG markers before each run command + if os.path.isfile(input_markers) == False: + + cmd_str = "cp " + input + " " + input_markers + os.system(cmd_str) + generate_markers(input, input_markers) + process_markers(input_markers, input_test) + else: + process_markers(input, input_test) + + # input.test should be ready for testing without markers but with the inserted thermo lines str_t = "\nRunning " + input_test + f" ({test_id+1}/{num_tests})" print(str_t) @@ -172,7 +213,7 @@ def iterate(input_list): print(f"nthermo_steps = {nthermo_steps}") for i in range(num_fields): val = thermo[irun]['data'][thermo_step][i] - ref = thermo_ref[0]['data'][thermo_step][i] + ref = thermo_ref[irun]['data'][thermo_step][i] diff = abs(float(val) - float(ref)) print(f"{thermo[0]['keywords'][i].ljust(width)} {str(val).rjust(20)} {str(ref).rjust(20)} {str(diff).rjust(20)}") print("-"*(4*width+3)) @@ -225,9 +266,29 @@ if __name__ == "__main__": # list of input scripts with markers #REG:SUB and #REG:ADD input_list=['in.lj', 'in.rhodo', 'in.eam'] - iterate(input_list) + iterate(input_list, input_has_markers=True) + automated = False + if automated == True: + # save current working dir + p = subprocess.run("pwd", shell=True, text=True, capture_output=True) + pwd = p.stdout.split('\n')[0] + print("Working dir" + pwd) - - + # change dir to an example + directory = "../../examples/melt" + print("Entering " + directory) + os.chdir(directory) + # create a symbolic link to the lammps binary at the present directory + cmd_str = "ln -s " + lmp_binary + " lmp" + os.system(cmd_str) + input_list=['in.melt'] + + iterate(input_list, input_has_markers=False) + # unlink the symbolic link + cmd_str = "unlink lmp" + os.system(cmd_str) + # get back to the working dir + cmd_str = "cd " + pwd + os.system(cmd_str) \ No newline at end of file From a6f82eb97052b1ec90b5508764375aaa0656e101 Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Sun, 10 Dec 2023 14:15:13 -0600 Subject: [PATCH 009/499] Added check if input files in a folder have REG markers --- tools/regression-tests/run_tests.py | 47 ++++++++++++++++++----------- 1 file changed, 29 insertions(+), 18 deletions(-) diff --git a/tools/regression-tests/run_tests.py b/tools/regression-tests/run_tests.py index 60170410cb..6d72c01b02 100644 --- a/tools/regression-tests/run_tests.py +++ b/tools/regression-tests/run_tests.py @@ -149,29 +149,40 @@ def generate_markers(inputFileName, outputFileName): for line in out: file.write(line + "\n") +def has_markers(input): + with open(input) as f: + if '#REG' in f.read(): + return True + return False + ''' Iterate over a list of input files ''' -def iterate(input_list, input_has_markers=False): +def iterate(input_list): num_tests = len(input_list) test_id = 0 # iterative over the input scripts for input in input_list: input_test = input + '.test' + + if os.path.isfile(input) == True: + if has_markers(input): + process_markers(input, input_test) + + else: + print("Input {input} does not have REG markers") + continue - if input_has_markers == False: - input_markers = input + '.markers' - # if the .test file with the REG markers does not exist - # attempt to plug in the REG markers before each run command - if os.path.isfile(input_markers) == False: - - cmd_str = "cp " + input + " " + input_markers - os.system(cmd_str) - generate_markers(input, input_markers) - process_markers(input_markers, input_test) - else: - process_markers(input, input_test) - + input_markers = input + '.markers' + # if the .test file with the REG markers does not exist + # attempt to plug in the REG markers before each run command + if os.path.isfile(input_markers) == False: + + cmd_str = "cp " + input + " " + input_markers + os.system(cmd_str) + generate_markers(input, input_markers) + process_markers(input_markers, input_test) + # input.test should be ready for testing without markers but with the inserted thermo lines str_t = "\nRunning " + input_test + f" ({test_id+1}/{num_tests})" @@ -265,10 +276,10 @@ if __name__ == "__main__": print(f"List of installed packages: {packages}") # list of input scripts with markers #REG:SUB and #REG:ADD - input_list=['in.lj', 'in.rhodo', 'in.eam'] - iterate(input_list, input_has_markers=True) + #input_list=['in.lj', 'in.rhodo', 'in.eam'] + #iterate(input_list) - automated = False + automated = True if automated == True: # save current working dir p = subprocess.run("pwd", shell=True, text=True, capture_output=True) @@ -284,7 +295,7 @@ if __name__ == "__main__": os.system(cmd_str) input_list=['in.melt'] - iterate(input_list, input_has_markers=False) + iterate(input_list) # unlink the symbolic link cmd_str = "unlink lmp" From fbbdd5bcadf382e6ffbee7fda7ff1f4b3720e7c0 Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Sun, 10 Dec 2023 16:56:47 -0600 Subject: [PATCH 010/499] Updated run_tests.py for testing inplace input scripts --- examples/melt/in.melt | 2 ++ examples/melt/thermo.in.melt.yaml | 30 +++++++++++++++++++ tools/regression-tests/run_tests.py | 46 ++++++++++++++++++++--------- 3 files changed, 64 insertions(+), 14 deletions(-) create mode 100644 examples/melt/thermo.in.melt.yaml diff --git a/examples/melt/in.melt b/examples/melt/in.melt index f169dc2ffc..b94eb97aee 100644 --- a/examples/melt/in.melt +++ b/examples/melt/in.melt @@ -30,4 +30,6 @@ fix 1 all nve #dump_modify 3 pad 3 thermo 50 + #REG:ADD thermo 10 + #REG:ADD thermo_style yaml run 250 diff --git a/examples/melt/thermo.in.melt.yaml b/examples/melt/thermo.in.melt.yaml new file mode 100644 index 0000000000..ecb38a615b --- /dev/null +++ b/examples/melt/thermo.in.melt.yaml @@ -0,0 +1,30 @@ +--- +keywords: ['Step', 'Temp', 'KinEng', 'PotEng', 'E_bond', 'E_angle', 'E_dihed', 'E_impro', 'E_vdwl', 'E_coul', 'E_long', 'Press', ] +data: + - [0, 3, 4.498875, -6.77336805325309, 0, 0, 0, 0, -6.77336805325309, 0, 0, -3.70335042008559, ] + - [10, 2.10321748289327, 3.15403751778382, -5.43205056762964, 0, 0, 0, 0, -5.43205056762964, 0, 0, 2.44664612874199, ] + - [20, 1.66698827387667, 2.4998572902123, -4.78557898994314, 0, 0, 0, 0, -4.78557898994314, 0, 0, 5.7194842453284, ] + - [30, 1.64463591181311, 2.46633712925273, -4.75014983253114, 0, 0, 0, 0, -4.75014983253114, 0, 0, 5.83511134604229, ] + - [40, 1.65983694888923, 2.48913298447801, -4.77212731730918, 0, 0, 0, 0, -4.77212731730918, 0, 0, 5.71855964813656, ] + - [50, 1.68428652677302, 2.52579818271199, -4.80824944183235, 0, 0, 0, 0, -4.80824944183235, 0, 0, 5.5666131491923, ] + - [60, 1.66815815080248, 2.50161166689717, -4.78367061989279, 0, 0, 0, 0, -4.78367061989279, 0, 0, 5.67528005338882, ] + - [70, 1.66402179226008, 2.49540868021802, -4.77686685471957, 0, 0, 0, 0, -4.77686685471957, 0, 0, 5.71440814999079, ] + - [80, 1.6463068175025, 2.46884286119719, -4.7503425133881, 0, 0, 0, 0, -4.7503425133881, 0, 0, 5.82878230162724, ] + - [90, 1.65213476173072, 2.47758259206044, -4.75887395274472, 0, 0, 0, 0, -4.75887395274472, 0, 0, 5.78857522212723, ] + - [100, 1.67125773589965, 2.50625988219851, -4.78756088755821, 0, 0, 0, 0, -4.78756088755821, 0, 0, 5.66139134808918, ] + - [110, 1.63826089869192, 2.45677700020087, -4.73847959372321, 0, 0, 0, 0, -4.73847959372321, 0, 0, 5.83433671147024, ] + - [120, 1.66397998337157, 2.49534598256359, -4.77733017817545, 0, 0, 0, 0, -4.77733017817545, 0, 0, 5.7161276162825, ] + - [130, 1.64420426664086, 2.46568982336129, -4.74721609415452, 0, 0, 0, 0, -4.74721609415452, 0, 0, 5.85416096284122, ] + - [140, 1.63799069414866, 2.45637179471268, -4.73761038924631, 0, 0, 0, 0, -4.73761038924631, 0, 0, 5.8924664923107, ] + - [150, 1.64447506913092, 2.46609592554545, -4.74710336860059, 0, 0, 0, 0, -4.74710336860059, 0, 0, 5.86142109924274, ] + - [160, 1.66028563222537, 2.48980584122597, -4.77053696912806, 0, 0, 0, 0, -4.77053696912806, 0, 0, 5.78149200803179, ] + - [170, 1.64800156341178, 2.47138434453138, -4.75152678764742, 0, 0, 0, 0, -4.75152678764742, 0, 0, 5.87559878509103, ] + - [180, 1.61506777079168, 2.42199600577348, -4.70280109442303, 0, 0, 0, 0, -4.70280109442303, 0, 0, 6.06457648357222, ] + - [190, 1.65753628644168, 2.48568285355511, -4.76714288367232, 0, 0, 0, 0, -4.76714288367232, 0, 0, 5.81285286411193, ] + - [200, 1.64715424139984, 2.47011367925923, -4.75090528585447, 0, 0, 0, 0, -4.75090528585447, 0, 0, 5.88054312674685, ] + - [210, 1.63561771848911, 2.45281322108923, -4.73307042686537, 0, 0, 0, 0, -4.73307042686537, 0, 0, 5.98187394543464, ] + - [220, 1.63598264224576, 2.4533604698778, -4.73411363245931, 0, 0, 0, 0, -4.73411363245931, 0, 0, 5.99506689751106, ] + - [230, 1.64254851953143, 2.46320682360233, -4.74376812701158, 0, 0, 0, 0, -4.74376812701158, 0, 0, 5.92494093901652, ] + - [240, 1.64699582794229, 2.46987611847796, -4.75091222082099, 0, 0, 0, 0, -4.75091222082099, 0, 0, 5.8750140904026, ] + - [250, 1.66455966684989, 2.49621529039977, -4.77743273563228, 0, 0, 0, 0, -4.77743273563228, 0, 0, 5.75260890051261, ] +... diff --git a/tools/regression-tests/run_tests.py b/tools/regression-tests/run_tests.py index 6d72c01b02..7645660621 100644 --- a/tools/regression-tests/run_tests.py +++ b/tools/regression-tests/run_tests.py @@ -1,10 +1,15 @@ ''' -UPDATE: Oct 25, 2023: - Launching the LAMMPS binary under testing using a configuration defined in a yaml file (e.g. config.yaml) - this way we can launch LAMMPS with mpirun with more flexibility. Also it simplifies the build configuration. +UPDATE: Dec 10, 2023: + Launching the LAMMPS binary under testing using a configuration defined in a yaml file (e.g. config.yaml). + This way we can: + + launch tests with mpirun with multiple procs + + specify what LAMMPS binary version to test + + simplify the build configuration + Example usage: + python3 run_tests.py --lmp-bin=/path/to/lmp_binary --config-file=config.yaml --gen-ref=False - python3 run_tests.py --lmp-bin=/path/to/lmp_binary --config-file=config.yaml --gen-ref=False +-------------------------------------------------------------------------------------------------------------- Original plan: using the LAMMPS Python module The following steps are for setting up regression tests with the LAMMPS Python module @@ -158,12 +163,12 @@ def has_markers(input): ''' Iterate over a list of input files ''' -def iterate(input_list): +def iterate(input_list, removeAnnotatedInput=False): num_tests = len(input_list) test_id = 0 # iterative over the input scripts for input in input_list: - input_test = input + '.test' + input_test = 'test.' + input if os.path.isfile(input) == True: if has_markers(input): @@ -233,9 +238,15 @@ def iterate(input_list): test_id = test_id + 1 + # remove the annotated input script + if removeAnnotatedInput == True: + cmd_str = "rm " + input_test + os.system(cmd_str) + + ''' TODO: - - automate tagging the example input scripts of the installed packages + - automate annotating the example input scripts of the installed packages ''' if __name__ == "__main__": @@ -275,26 +286,28 @@ if __name__ == "__main__": packages = get_installed_packages(lmp_binary) print(f"List of installed packages: {packages}") - # list of input scripts with markers #REG:SUB and #REG:ADD - #input_list=['in.lj', 'in.rhodo', 'in.eam'] - #iterate(input_list) + # Using inplace input scripts - automated = True - if automated == True: + inplace_input = True + if inplace_input == True: # save current working dir p = subprocess.run("pwd", shell=True, text=True, capture_output=True) pwd = p.stdout.split('\n')[0] print("Working dir" + pwd) - # change dir to an example + # change dir to a folder under examples/ + # TODO: loop through the subfolders under examples/, depending on the installed packages + directory = "../../examples/melt" print("Entering " + directory) os.chdir(directory) + # create a symbolic link to the lammps binary at the present directory cmd_str = "ln -s " + lmp_binary + " lmp" os.system(cmd_str) input_list=['in.melt'] + # iterate through the input scripts iterate(input_list) # unlink the symbolic link @@ -302,4 +315,9 @@ if __name__ == "__main__": os.system(cmd_str) # get back to the working dir cmd_str = "cd " + pwd - os.system(cmd_str) \ No newline at end of file + os.system(cmd_str) + + else: + # or using the input scripts in the working directory + input_list=['in.lj', 'in.rhodo', 'in.eam'] + iterate(input_list) From 2ed03164b723ad3076651948330e3fa22038ce0a Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Sun, 10 Dec 2023 22:56:53 -0600 Subject: [PATCH 011/499] Updated in place testing case, assuming in.* are input scripts, skipping input scripts without REG markers for now --- tools/regression-tests/run_tests.py | 53 +++++++++++++++++++---------- 1 file changed, 35 insertions(+), 18 deletions(-) diff --git a/tools/regression-tests/run_tests.py b/tools/regression-tests/run_tests.py index 7645660621..7d49ff37ec 100644 --- a/tools/regression-tests/run_tests.py +++ b/tools/regression-tests/run_tests.py @@ -175,7 +175,7 @@ def iterate(input_list, removeAnnotatedInput=False): process_markers(input, input_test) else: - print("Input {input} does not have REG markers") + print(f"SKIPPED: {input} does not have REG markers") continue input_markers = input + '.markers' @@ -234,7 +234,7 @@ def iterate(input_list, removeAnnotatedInput=False): print(f"{thermo[0]['keywords'][i].ljust(width)} {str(val).rjust(20)} {str(ref).rjust(20)} {str(diff).rjust(20)}") print("-"*(4*width+3)) else: - print(f"{thermo_ref_file} does not exist") + print(f"SKIPPED: {thermo_ref_file} does not exist") test_id = test_id + 1 @@ -288,8 +288,17 @@ if __name__ == "__main__": # Using inplace input scripts + example_subfolders = [] + example_subfolders.append("../../examples/melt") + + if 'MOLECULE' in packages: + molecule_package = True + example_subfolders.append('../../examples/micelle') + + inplace_input = True if inplace_input == True: + # save current working dir p = subprocess.run("pwd", shell=True, text=True, capture_output=True) pwd = p.stdout.split('\n')[0] @@ -298,24 +307,32 @@ if __name__ == "__main__": # change dir to a folder under examples/ # TODO: loop through the subfolders under examples/, depending on the installed packages - directory = "../../examples/melt" - print("Entering " + directory) - os.chdir(directory) + for directory in example_subfolders: - # create a symbolic link to the lammps binary at the present directory - cmd_str = "ln -s " + lmp_binary + " lmp" - os.system(cmd_str) - input_list=['in.melt'] - - # iterate through the input scripts - iterate(input_list) + print("Entering " + directory) + os.chdir(directory) - # unlink the symbolic link - cmd_str = "unlink lmp" - os.system(cmd_str) - # get back to the working dir - cmd_str = "cd " + pwd - os.system(cmd_str) + # create a symbolic link to the lammps binary at the present directory + cmd_str = "ln -s " + lmp_binary + " lmp" + os.system(cmd_str) + + cmd_str = "ls in.*" + p = subprocess.run(cmd_str, shell=True, text=True, capture_output=True) + input_list = p.stdout.split('\n') + input_list.remove('') + + print("List of input scripts:") + print(input_list) + + # iterate through the input scripts + iterate(input_list) + + # unlink the symbolic link + cmd_str = "unlink lmp" + os.system(cmd_str) + # get back to the working dir + cmd_str = "cd " + pwd + os.system(cmd_str) else: # or using the input scripts in the working directory From c60d439fb7c9510eea73b7189f3cc75b2cffd0be Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Mon, 8 Jan 2024 15:00:24 -0600 Subject: [PATCH 012/499] Switched to using argparse --- tools/regression-tests/Cu_u3.eam | 305 ++++++++++++++++++++++++++++ tools/regression-tests/run_tests.py | 23 +-- 2 files changed, 316 insertions(+), 12 deletions(-) create mode 100644 tools/regression-tests/Cu_u3.eam diff --git a/tools/regression-tests/Cu_u3.eam b/tools/regression-tests/Cu_u3.eam new file mode 100644 index 0000000000..dcb77844a1 --- /dev/null +++ b/tools/regression-tests/Cu_u3.eam @@ -0,0 +1,305 @@ +DATE: 2007-06-11 CONTRIBUTOR: Stephen Foiles, foiles@sandia.gov CITATION: Foiles et al, Phys Rev B, 33, 7983 (1986) COMMENT: Cu functions (universal 3), SM Foiles et al, PRB, 33, 7983 (1986) + 29 63.550 3.6150 FCC + 500 5.0100200400801306e-04 500 1.0000000000000009e-02 4.9499999999999886e+00 + 0. -3.1561636903424350e-01 -5.2324876182494506e-01 -6.9740831416804383e-01 -8.5202525457518519e-01 + 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5.4180322281523891e-04 5.2955350022104025e-04 5.1755520374872563e-04 5.0580367001857793e-04 4.9429431083891986e-04 + 4.8302261220136561e-04 4.7198413328763435e-04 4.6117450548847222e-04 4.5058943143359842e-04 4.4022468403297037e-04 + 4.3007610552883886e-04 4.2013960655883260e-04 4.1041116522908330e-04 4.0088682619821882e-04 3.9156269977118005e-04 + 3.8243496100300207e-04 3.7349984881274514e-04 3.6475366510662147e-04 3.5619277391102898e-04 3.4781360051482253e-04 + 3.3961263062063513e-04 3.3158640950565685e-04 3.2373154119109092e-04 3.1604468762060252e-04 3.0852256784754707e-04 + 3.0116195723081836e-04 2.9395968663908575e-04 2.8691264166377101e-04 2.8001776184017647e-04 2.7327203987681688e-04 + 2.6667252089326854e-04 2.6021630166557681e-04 2.5390052988028163e-04 2.4772240339593181e-04 2.4167916951265550e-04 + 2.3576812424967210e-04 2.2998661163024531e-04 2.2433202297460642e-04 2.1880179620031078e-04 2.1339341513026532e-04 + 2.0810440880823181e-04 2.0293235082175821e-04 1.9787485863260665e-04 1.9292959291436311e-04 1.8809425689761319e-04 + 1.8336659572205580e-04 1.7874439579616125e-04 1.7422548416372047e-04 1.6980772787763936e-04 1.6548903338088530e-04 + 1.6126734589430591e-04 1.5714064881157744e-04 1.5310696310104604e-04 1.4916434671449329e-04 1.4531089400280153e-04 + 1.4154473513841234e-04 1.3786403554466153e-04 1.3426699533172857e-04 1.3075184873951283e-04 1.2731686358694039e-04 + 1.2396034072819674e-04 1.2068061351527565e-04 1.1747604726729168e-04 1.1434503874632306e-04 1.1128601563955686e-04 + 1.0829743604811193e-04 1.0537778798212988e-04 1.0252558886227753e-04 9.9739385027582898e-05 9.7017751249615057e-05 + 9.4359290252773662e-05 9.1762632240957511e-05 8.9226434430383569e-05 8.6749380588361721e-05 8.4330180578390864e-05 + 8.1967569911181246e-05 7.9660309301724484e-05 7.7407184232279429e-05 7.5207004521348451e-05 7.3058603898526649e-05 + 7.0960839585107720e-05 6.8912591880629977e-05 6.6912763755002085e-05 6.4960280446513426e-05 6.3054089065330086e-05 + 6.1193158202771814e-05 5.9376477546041213e-05 5.7603057498502742e-05 5.5871928805544500e-05 5.4182142185708361e-05 + 5.2532767967318744e-05 5.0922895730446966e-05 4.9351633954125953e-05 4.7818109668823321e-05 4.6321468114150300e-05 + 4.4860872401664663e-05 4.3435503182825573e-05 4.2044558321957873e-05 4.0687252574273750e-05 3.9362817268785450e-05 + 3.8070499996214428e-05 3.6809564301621984e-05 3.5579289382025496e-05 3.4378969788611451e-05 3.3207915133769052e-05 + 3.2065449802711312e-05 3.0950912669766876e-05 2.9863656819185611e-05 2.8803049270468119e-05 2.7768470708167169e-05 + 2.6759315216115260e-05 2.5774990015931323e-05 2.4814915209964844e-05 2.3878523528387922e-05 2.2965260080560611e-05 + 2.2074582110528148e-05 2.1205958756658535e-05 2.0358870815317476e-05 1.9532810508535560e-05 1.8727281255713447e-05 + 1.7941797449145505e-05 1.7175884233475961e-05 1.6429077288930018e-05 1.5700922618341645e-05 1.4990976337865471e-05 + 1.4298804471386687e-05 1.3623982748522034e-05 1.2966096406226424e-05 1.2324739993882115e-05 1.1699517181902770e-05 + 1.1090040573734860e-05 1.0495931521266495e-05 9.9168199435395021e-06 9.3523441487842465e-06 8.8021506596591475e-06 + 8.2658940417265321e-06 7.7432367350197678e-06 7.2338488887770244e-06 6.7374081991923703e-06 6.2535997501888662e-06 + 5.7821158571569505e-06 5.3226559136389283e-06 4.8749262408651290e-06 4.4386399401326240e-06 4.0135167480073166e-06 + 3.5992828942305738e-06 3.1956709623667747e-06 2.8024197531120341e-06 2.4192741502208947e-06 2.0459849890155880e-06 + 1.6823089274468580e-06 1.3280083196495871e-06 9.8285109196557868e-07 6.4661062138351467e-07 3.1906561636122974e-07 + 0. 0. 0. 0. 0. + + diff --git a/tools/regression-tests/run_tests.py b/tools/regression-tests/run_tests.py index 7d49ff37ec..f34fdd23b5 100644 --- a/tools/regression-tests/run_tests.py +++ b/tools/regression-tests/run_tests.py @@ -42,8 +42,8 @@ import sys import re, yaml import subprocess -import optparse, sys -from optparse import OptionParser +import sys +from argparse import ArgumentParser try: from yaml import CSafeLoader as Loader @@ -256,19 +256,18 @@ if __name__ == "__main__": genref = False # parse the arguments - parser = OptionParser() - parser.add_option("--lmp-bin", dest="lmp_binary", type = "string", default="", - help="LAMMPS binary") - parser.add_option("--config-file", dest="config_file", type = "string", default="config.yaml", + parser = ArgumentParser() + parser.add_argument("--lmp-bin", dest="lmp_binary", default="", help="LAMMPS binary") + parser.add_argument("--config-file", dest="config_file", default="config.yaml", help="Configuration YAML file") - parser.add_option("--gen-ref",dest="genref", default=False, + parser.add_argument("--gen-ref",dest="genref", action='store_true', default=False, help="Generating reference data") - (options, args) = parser.parse_args() + args = parser.parse_args() - lmp_binary = options.lmp_binary - config_file= options.config_file - genref = options.genref + lmp_binary = args.lmp_binary + config_file= args.config_file + genref = args.genref # read in the configuration of the tests with open(configFileName, 'r') as f: @@ -296,7 +295,7 @@ if __name__ == "__main__": example_subfolders.append('../../examples/micelle') - inplace_input = True + inplace_input = False if inplace_input == True: # save current working dir From ba4174f474f35eadea3d058c63ac5ed6239e5eca Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Mon, 29 Jan 2024 15:25:52 -0600 Subject: [PATCH 013/499] Added tolerances to the config file --- tools/regression-tests/config.yaml | 25 +++++-- tools/regression-tests/run_tests.py | 101 ++++++++++++++++++++-------- 2 files changed, 94 insertions(+), 32 deletions(-) diff --git a/tools/regression-tests/config.yaml b/tools/regression-tests/config.yaml index 5503b722e4..d2ccde41e7 100644 --- a/tools/regression-tests/config.yaml +++ b/tools/regression-tests/config.yaml @@ -4,7 +4,24 @@ args: "-cite none -sc none" mpiexec: "mpirun" mpiexec_numproc_flag: "-n" - accelerator_supported: - - omp - - + accelerator_packages: + omp + tolerance: + PotEng: + abs: 1e-4 + rel: 1e-7 + TotEng: + abs: 1e-4 + rel: 1e-7 + Press: + abs: 1e-4 + rel: 1e-7 + Temp: + abs: 1e-4 + rel: 1e-7 + E_vdwl: + abs: 1e-3 + rel: 1e-7 + nugget: 1.0 + epsilon: 1e-16 + diff --git a/tools/regression-tests/run_tests.py b/tools/regression-tests/run_tests.py index f34fdd23b5..6f56c57414 100644 --- a/tools/regression-tests/run_tests.py +++ b/tools/regression-tests/run_tests.py @@ -40,6 +40,7 @@ Original plan: using the LAMMPS Python module import os import sys import re, yaml +import numpy as np import subprocess import sys @@ -97,7 +98,7 @@ def extract_thermo(yamlFileName): ''' return the list of installed packages ''' -def get_installed_packages(lmp_binary): +def get_lammps_build_configuration(lmp_binary): cmd_str = lmp_binary + " -h" p = subprocess.run(cmd_str, shell=True, text=True, capture_output=True) output = p.stdout.split('\n') @@ -111,8 +112,14 @@ def get_installed_packages(lmp_binary): if reading == True and row > n: packages = l.strip() break + if "OS:" in l: + OS = l + if "Git info" in l: + GitInfo = l + row += 1 - return packages.split(" ") + + return packages.split(" "), OS, GitInfo ''' launch LAMMPS using the configuration defined in the dictionary config with an input file @@ -161,9 +168,12 @@ def has_markers(input): return False ''' - Iterate over a list of input files + Iterate over a list of input files using the testing configuration ''' -def iterate(input_list, removeAnnotatedInput=False): +def iterate(input_list, config, removeAnnotatedInput=False): + EPSILON = np.float64(config['epsilon']) + nugget = float(config['nugget']) + num_tests = len(input_list) test_id = 0 # iterative over the input scripts @@ -206,8 +216,8 @@ def iterate(input_list, removeAnnotatedInput=False): num_runs = len(thermo) if num_runs == 0: - print(f"Failed with {input_test}\n") - continue + print(f"Failed with {input_test}\n") + continue print(f"Number of runs: {num_runs}") @@ -215,27 +225,58 @@ def iterate(input_list, removeAnnotatedInput=False): thermo_ref_file = 'thermo.' + input + '.yaml' file_exist = os.path.isfile(thermo_ref_file) if file_exist == True: - thermo_ref = extract_thermo(thermo_ref_file) - # comparing output vs reference values - width = 20 - print("Quantities".ljust(width) + "Output".center(width) + "Reference".center(width) + "Absolute Diff.".center(width)) - irun = 0 - num_fields = len(thermo[irun]['keywords']) + thermo_ref = extract_thermo(thermo_ref_file) + # comparing output vs reference values + width = 20 + print("Quantities".ljust(width) + "Output".center(width) + "Reference".center(width) + "Abs Diff Check".center(width) + "Rel Diff Check".center(width)) + irun = 0 + num_fields = len(thermo[irun]['keywords']) + + # get the total number of the thermo output lines + nthermo_steps = len(thermo[irun]['data']) + # get the output at thelast timestep + thermo_step = nthermo_steps - 1 + print(f"nthermo_steps = {nthermo_steps}") + num_abs_failed = 0 + num_rel_failed = 0 + for i in range(num_fields): + quantity = thermo[0]['keywords'][i] + + val = thermo[irun]['data'][thermo_step][i] + ref = thermo_ref[irun]['data'][thermo_step][i] + abs_diff = abs(float(val) - float(ref)) - # get the total number of the thermo output lines - nthermo_steps = len(thermo[irun]['data']) - # get the output at thelast timestep - thermo_step = nthermo_steps - 1 - print(f"nthermo_steps = {nthermo_steps}") - for i in range(num_fields): - val = thermo[irun]['data'][thermo_step][i] - ref = thermo_ref[irun]['data'][thermo_step][i] - diff = abs(float(val) - float(ref)) - print(f"{thermo[0]['keywords'][i].ljust(width)} {str(val).rjust(20)} {str(ref).rjust(20)} {str(diff).rjust(20)}") - print("-"*(4*width+3)) + if abs(float(ref)) > EPSILON: + rel_diff = abs(float(val) - float(ref))/abs(float(ref)) + else: + rel_diff = abs(float(val) - float(ref))/abs(float(ref)+nugget) + + + abs_diff_check = "PASSED" + rel_diff_check = "PASSED" + + if quantity in config['tolerance']: + if abs_diff > float(config['tolerance'][quantity]['abs']): + abs_diff_check = "FAILED" + num_abs_failed = num_abs_failed + 1 + if rel_diff > float(config['tolerance'][quantity]['rel']): + rel_diff_check = "FAILED" + num_rel_failed = num_rel_failed + 1 + else: + abs_diff_check = "N/A" + rel_diff_check = "N/A" + + print(f"{thermo[irun]['keywords'][i].ljust(width)} {str(val).rjust(20)} {str(ref).rjust(20)} {abs_diff_check.rjust(20)} {rel_diff_check.rjust(20)}") + if num_abs_failed > 0: + print(f"{num_abs_failed} abs checks failed") + elif num_rel_failed > 0: + print(f"{num_rel_failed} rel checks failed") + else: + print("All checks passed. (N/A means tolerance not defined in the config file.)") else: print(f"SKIPPED: {thermo_ref_file} does not exist") + print("-"*(5*width+4)) test_id = test_id + 1 # remove the annotated input script @@ -272,7 +313,7 @@ if __name__ == "__main__": # read in the configuration of the tests with open(configFileName, 'r') as f: config = yaml.load(f, Loader=Loader) - print(f"Using configuration {configFileName}: {config}") + print(f"Using the testing configuration defined in {configFileName}") # check if lmp_binary is specified in the config yaml if lmp_binary == "": @@ -282,9 +323,12 @@ if __name__ == "__main__": else: lmp_binary = config['lmp_binary'] - packages = get_installed_packages(lmp_binary) + + packages, OS, GitInfo = get_lammps_build_configuration(lmp_binary) + print(OS) + print(GitInfo) print(f"List of installed packages: {packages}") - + # Using inplace input scripts example_subfolders = [] @@ -335,5 +379,6 @@ if __name__ == "__main__": else: # or using the input scripts in the working directory - input_list=['in.lj', 'in.rhodo', 'in.eam'] - iterate(input_list) + #input_list=['in.lj', 'in.rhodo', 'in.eam'] + input_list=['in.lj'] + iterate(input_list, config) From 153e30227ec6af0c43f4852e85e619ee7f269ee3 Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Mon, 29 Jan 2024 18:07:21 -0600 Subject: [PATCH 014/499] Added function to extract output from an existing log file into a yaml data structure, working on in place testing --- examples/melt/in.melt | 2 +- tools/regression-tests/run_tests.py | 187 ++++++++++++++++++---------- 2 files changed, 124 insertions(+), 65 deletions(-) diff --git a/examples/melt/in.melt b/examples/melt/in.melt index b94eb97aee..e7fb70f2fe 100644 --- a/examples/melt/in.melt +++ b/examples/melt/in.melt @@ -30,6 +30,6 @@ fix 1 all nve #dump_modify 3 pad 3 thermo 50 - #REG:ADD thermo 10 + #REG:ADD thermo 50 #REG:ADD thermo_style yaml run 250 diff --git a/tools/regression-tests/run_tests.py b/tools/regression-tests/run_tests.py index 6f56c57414..fc6f841061 100644 --- a/tools/regression-tests/run_tests.py +++ b/tools/regression-tests/run_tests.py @@ -38,12 +38,11 @@ Original plan: using the LAMMPS Python module #from lammps import lammps import os -import sys +import fnmatch import re, yaml import numpy as np import subprocess -import sys from argparse import ArgumentParser try: @@ -95,6 +94,47 @@ def extract_thermo(yamlFileName): return thermo +''' + Convert an existing log.lammps file into a thermo yaml style log + inputFileName = a provided log file in an examples folder (e.g. examples/melt/log.8Apr21.melt.g++.4) + return a YAML data structure as if loaded from a thermo yaml file +''' +def convert_log_to_yaml(inputFileName): + with open(inputFileName, 'r') as file: + data = file.read() + lines = data.splitlines() + reading = False + data = [] + for line in lines: + if "Step" in line: + line.strip() + keywords = line.split() + reading = True + if "Loop" in line: + reading = False + break + if reading == True and "Step" not in line: + data.append(line.split()) + + docs = "---\n" + docs += str("keywords: [") + for word in enumerate(keywords): + docs += "'" + word[1] + "', " + docs += "]\n" + docs += "data:\n" + for line in enumerate(data): + docs += " - [" + for field in enumerate(line[1]): + docs += field[1] + ", " + docs += "]\n" + + docs += "..." + #print(docs) + + # load the docs into a YAML data struture + thermo = list(yaml.load_all(docs, Loader=Loader)) + return thermo + ''' return the list of installed packages ''' @@ -174,6 +214,8 @@ def iterate(input_list, config, removeAnnotatedInput=False): EPSILON = np.float64(config['epsilon']) nugget = float(config['nugget']) + nprocs = int(config['nprocs']) + num_tests = len(input_list) test_id = 0 # iterative over the input scripts @@ -221,60 +263,75 @@ def iterate(input_list, config, removeAnnotatedInput=False): print(f"Number of runs: {num_runs}") - # read in the thermo yaml output - thermo_ref_file = 'thermo.' + input + '.yaml' - file_exist = os.path.isfile(thermo_ref_file) - if file_exist == True: - thermo_ref = extract_thermo(thermo_ref_file) - # comparing output vs reference values - width = 20 - print("Quantities".ljust(width) + "Output".center(width) + "Reference".center(width) + "Abs Diff Check".center(width) + "Rel Diff Check".center(width)) - irun = 0 - num_fields = len(thermo[irun]['keywords']) - - # get the total number of the thermo output lines - nthermo_steps = len(thermo[irun]['data']) - # get the output at thelast timestep - thermo_step = nthermo_steps - 1 - print(f"nthermo_steps = {nthermo_steps}") - num_abs_failed = 0 - num_rel_failed = 0 - for i in range(num_fields): - quantity = thermo[0]['keywords'][i] + # check if a log file exists in the current folder + logfile_exist = False + pattern = f'log.*.{nprocs}' + for file in os.listdir('.'): + if fnmatch.fnmatch(file, pattern): + logfile_exist = True + break - val = thermo[irun]['data'][thermo_step][i] - ref = thermo_ref[irun]['data'][thermo_step][i] - abs_diff = abs(float(val) - float(ref)) - - if abs(float(ref)) > EPSILON: - rel_diff = abs(float(val) - float(ref))/abs(float(ref)) - else: - rel_diff = abs(float(val) - float(ref))/abs(float(ref)+nugget) - - - abs_diff_check = "PASSED" - rel_diff_check = "PASSED" - - if quantity in config['tolerance']: - if abs_diff > float(config['tolerance'][quantity]['abs']): - abs_diff_check = "FAILED" - num_abs_failed = num_abs_failed + 1 - if rel_diff > float(config['tolerance'][quantity]['rel']): - rel_diff_check = "FAILED" - num_rel_failed = num_rel_failed + 1 - else: - abs_diff_check = "N/A" - rel_diff_check = "N/A" - - print(f"{thermo[irun]['keywords'][i].ljust(width)} {str(val).rjust(20)} {str(ref).rjust(20)} {abs_diff_check.rjust(20)} {rel_diff_check.rjust(20)}") - if num_abs_failed > 0: - print(f"{num_abs_failed} abs checks failed") - elif num_rel_failed > 0: - print(f"{num_rel_failed} rel checks failed") - else: - print("All checks passed. (N/A means tolerance not defined in the config file.)") + if logfile_exist: + print(f"reading {file}") + thermo_ref = convert_log_to_yaml(file) else: - print(f"SKIPPED: {thermo_ref_file} does not exist") + # read in the thermo yaml output from the working directory + thermo_ref_file = 'thermo.' + input + '.yaml' + file_exist = os.path.isfile(thermo_ref_file) + if file_exist == True: + thermo_ref = extract_thermo(thermo_ref_file) + else: + print(f"SKIPPED: {thermo_ref_file} does not exist") + return + + # comparing output vs reference values + width = 20 + print("Quantities".ljust(width) + "Output".center(width) + "Reference".center(width) + "Abs Diff Check".center(width) + "Rel Diff Check".center(width)) + irun = 0 + num_fields = len(thermo[irun]['keywords']) + + # get the total number of the thermo output lines + nthermo_steps = len(thermo[irun]['data']) + # get the output at thelast timestep + thermo_step = nthermo_steps - 1 + print(f"nthermo_steps = {nthermo_steps}") + num_abs_failed = 0 + num_rel_failed = 0 + for i in range(num_fields): + quantity = thermo[0]['keywords'][i] + + val = thermo[irun]['data'][thermo_step][i] + ref = thermo_ref[irun]['data'][thermo_step][i] + abs_diff = abs(float(val) - float(ref)) + + if abs(float(ref)) > EPSILON: + rel_diff = abs(float(val) - float(ref))/abs(float(ref)) + else: + rel_diff = abs(float(val) - float(ref))/abs(float(ref)+nugget) + + + abs_diff_check = "PASSED" + rel_diff_check = "PASSED" + + if quantity in config['tolerance']: + if abs_diff > float(config['tolerance'][quantity]['abs']): + abs_diff_check = "FAILED" + num_abs_failed = num_abs_failed + 1 + if rel_diff > float(config['tolerance'][quantity]['rel']): + rel_diff_check = "FAILED" + num_rel_failed = num_rel_failed + 1 + else: + abs_diff_check = "N/A" + rel_diff_check = "N/A" + + print(f"{thermo[irun]['keywords'][i].ljust(width)} {str(val).rjust(20)} {str(ref).rjust(20)} {abs_diff_check.rjust(20)} {rel_diff_check.rjust(20)}") + if num_abs_failed > 0: + print(f"{num_abs_failed} abs checks failed") + elif num_rel_failed > 0: + print(f"{num_rel_failed} rel checks failed") + else: + print("All checks passed. (N/A means tolerance not defined in the config file.)") + print("-"*(5*width+4)) test_id = test_id + 1 @@ -324,8 +381,8 @@ if __name__ == "__main__": lmp_binary = config['lmp_binary'] - packages, OS, GitInfo = get_lammps_build_configuration(lmp_binary) - print(OS) + packages, operating_system, GitInfo = get_lammps_build_configuration(lmp_binary) + print(operating_system) print(GitInfo) print(f"List of installed packages: {packages}") @@ -334,12 +391,12 @@ if __name__ == "__main__": example_subfolders = [] example_subfolders.append("../../examples/melt") - if 'MOLECULE' in packages: - molecule_package = True - example_subfolders.append('../../examples/micelle') + #if 'MOLECULE' in packages: + # molecule_package = True + # example_subfolders.append('../../examples/micelle') - inplace_input = False + inplace_input = True if inplace_input == True: # save current working dir @@ -366,9 +423,9 @@ if __name__ == "__main__": print("List of input scripts:") print(input_list) - + # iterate through the input scripts - iterate(input_list) + iterate(input_list, config) # unlink the symbolic link cmd_str = "unlink lmp" @@ -379,6 +436,8 @@ if __name__ == "__main__": else: # or using the input scripts in the working directory - #input_list=['in.lj', 'in.rhodo', 'in.eam'] - input_list=['in.lj'] + input_list=['in.lj', 'in.rhodo', 'in.eam'] iterate(input_list, config) + + + From c0fc4c8908f7ee698fe1718d1d3a8fd62abbde62 Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Tue, 30 Jan 2024 13:07:57 -0600 Subject: [PATCH 015/499] Cleaned up and tested with micelle and melt under examples --- tools/regression-tests/config.yaml | 6 +- tools/regression-tests/run_tests.py | 163 ++++++++++++++++------------ 2 files changed, 96 insertions(+), 73 deletions(-) diff --git a/tools/regression-tests/config.yaml b/tools/regression-tests/config.yaml index d2ccde41e7..18d55aa5a8 100644 --- a/tools/regression-tests/config.yaml +++ b/tools/regression-tests/config.yaml @@ -3,9 +3,7 @@ nprocs: "4" args: "-cite none -sc none" mpiexec: "mpirun" - mpiexec_numproc_flag: "-n" - accelerator_packages: - omp + mpiexec_numproc_flag: "-np" tolerance: PotEng: abs: 1e-4 @@ -24,4 +22,4 @@ rel: 1e-7 nugget: 1.0 epsilon: 1e-16 - + diff --git a/tools/regression-tests/run_tests.py b/tools/regression-tests/run_tests.py index fc6f841061..2a9ad79327 100644 --- a/tools/regression-tests/run_tests.py +++ b/tools/regression-tests/run_tests.py @@ -1,12 +1,18 @@ ''' -UPDATE: Dec 10, 2023: +UPDATE: Jan 30, 2024: Launching the LAMMPS binary under testing using a configuration defined in a yaml file (e.g. config.yaml). + Comparing the output thermo with that in the existing log file (with the same nprocs) + + data in the log files are extracted and converted into yaml data structure + + using the in place input scripts, no need to add REG markers to the input scripts This way we can: + launch tests with mpirun with multiple procs + specify what LAMMPS binary version to test + simplify the build configuration Example usage: - python3 run_tests.py --lmp-bin=/path/to/lmp_binary --config-file=config.yaml --gen-ref=False + 1) Simple use: + python3 run_tests.py --lmp-bin=/path/to/lmp_binary + 2) Use a custom testing configuration + python3 run_tests.py --lmp-bin=/path/to/lmp_binary --config-file=/path/to/config/file/config.yaml -------------------------------------------------------------------------------------------------------------- @@ -99,39 +105,37 @@ def extract_thermo(yamlFileName): inputFileName = a provided log file in an examples folder (e.g. examples/melt/log.8Apr21.melt.g++.4) return a YAML data structure as if loaded from a thermo yaml file ''' -def convert_log_to_yaml(inputFileName): +def extract_data_to_yaml(inputFileName): with open(inputFileName, 'r') as file: data = file.read() lines = data.splitlines() reading = False data = [] + docs = "" for line in lines: if "Step" in line: line.strip() keywords = line.split() reading = True + docs += "---\n" + docs += str("keywords: [") + for word in enumerate(keywords): + docs += "'" + word[1] + "', " + docs += "]\n" + docs += "data:\n" if "Loop" in line: reading = False - break - if reading == True and "Step" not in line: - data.append(line.split()) - - docs = "---\n" - docs += str("keywords: [") - for word in enumerate(keywords): - docs += "'" + word[1] + "', " - docs += "]\n" - docs += "data:\n" - for line in enumerate(data): - docs += " - [" - for field in enumerate(line[1]): - docs += field[1] + ", " - docs += "]\n" + docs += "...\n" - docs += "..." - #print(docs) + if reading == True and "Step" not in line: + data = line.split() + docs += " - [" + for field in enumerate(data): + docs += field[1] + ", " + docs += "]\n" # load the docs into a YAML data struture + #print(docs) thermo = list(yaml.load_all(docs, Loader=Loader)) return thermo @@ -153,13 +157,22 @@ def get_lammps_build_configuration(lmp_binary): packages = l.strip() break if "OS:" in l: - OS = l + operating_system = l if "Git info" in l: GitInfo = l row += 1 - return packages.split(" "), OS, GitInfo + row = 0 + compile_flags = "" + for l in output: + if l != "": + if "-DLAMMPS" in l: + compile_flags += " " + l.strip() + + row += 1 + + return packages.split(" "), operating_system, GitInfo, compile_flags ''' launch LAMMPS using the configuration defined in the dictionary config with an input file @@ -170,7 +183,7 @@ def get_lammps_build_configuration(lmp_binary): def execute(lmp_binary, config, input_file_name, generate_ref_yaml=False): cmd_str = config['mpiexec'] + " " + config['mpiexec_numproc_flag'] + " " + config['nprocs'] + " " cmd_str += lmp_binary + " -in " + input_file_name + " " + config['args'] - print(f"Execute: {cmd_str}") + print(f"Executing: {cmd_str}") p = subprocess.run(cmd_str, shell=True, text=True, capture_output=True) output = p.stdout.split('\n') @@ -218,31 +231,35 @@ def iterate(input_list, config, removeAnnotatedInput=False): num_tests = len(input_list) test_id = 0 - # iterative over the input scripts + using_markers = False + + # iterate over the input scripts for input in input_list: - input_test = 'test.' + input - - if os.path.isfile(input) == True: - if has_markers(input): - process_markers(input, input_test) - - else: - print(f"SKIPPED: {input} does not have REG markers") - continue - input_markers = input + '.markers' - # if the .test file with the REG markers does not exist - # attempt to plug in the REG markers before each run command - if os.path.isfile(input_markers) == False: - - cmd_str = "cp " + input + " " + input_markers - os.system(cmd_str) - generate_markers(input, input_markers) - process_markers(input_markers, input_test) - - # input.test should be ready for testing without markers but with the inserted thermo lines + str_t = "\nRunning " + input + f" ({test_id+1}/{num_tests})" + + if using_markers == True: + input_test = 'test.' + input + if os.path.isfile(input) == True: + if has_markers(input): + process_markers(input, input_test) + + else: + print(f"WARNING: {input} does not have REG markers") + input_markers = input + '.markers' + # if the input file with the REG markers does not exist + # attempt to plug in the REG markers before each run command + if os.path.isfile(input_markers) == False: + + cmd_str = "cp " + input + " " + input_markers + os.system(cmd_str) + generate_markers(input, input_markers) + process_markers(input_markers, input_test) + + str_t = "\nRunning " + input_test + f" ({test_id+1}/{num_tests})" + else: + input_test = input - str_t = "\nRunning " + input_test + f" ({test_id+1}/{num_tests})" print(str_t) print(f"-"*len(str_t)) @@ -254,26 +271,26 @@ def iterate(input_list, config, removeAnnotatedInput=False): execute(lmp_binary, config, input_test) # process thermo output - thermo = extract_thermo("log.lammps") + #thermo = extract_thermo("log.lammps") + thermo = extract_data_to_yaml("log.lammps") num_runs = len(thermo) if num_runs == 0: - print(f"Failed with {input_test}\n") + print(f"Failed with {input_test}. Check if the run with this input script completed normally.\n") continue - print(f"Number of runs: {num_runs}") - - # check if a log file exists in the current folder + # check if a log file exists in the current folder: log.[date].basename.[nprocs] + basename = input_test.replace('in.','') logfile_exist = False - pattern = f'log.*.{nprocs}' + pattern = f'log.*.{basename}.*.{nprocs}' for file in os.listdir('.'): if fnmatch.fnmatch(file, pattern): logfile_exist = True break if logfile_exist: - print(f"reading {file}") - thermo_ref = convert_log_to_yaml(file) + thermo_ref = extract_data_to_yaml(file) + num_runs_ref = len(thermo_ref) else: # read in the thermo yaml output from the working directory thermo_ref_file = 'thermo.' + input + '.yaml' @@ -282,8 +299,13 @@ def iterate(input_list, config, removeAnnotatedInput=False): thermo_ref = extract_thermo(thermo_ref_file) else: print(f"SKIPPED: {thermo_ref_file} does not exist") - return + continue + print(f"Comparing thermo output from log.lammps with the reference log {file}") + if num_runs != num_runs_ref: + print(f"ERROR: Number of runs in log.lammps ({num_runs}) is not the same as that in the reference log ({num_runs_ref})") + continue + # comparing output vs reference values width = 20 print("Quantities".ljust(width) + "Output".center(width) + "Reference".center(width) + "Abs Diff Check".center(width) + "Rel Diff Check".center(width)) @@ -292,9 +314,9 @@ def iterate(input_list, config, removeAnnotatedInput=False): # get the total number of the thermo output lines nthermo_steps = len(thermo[irun]['data']) - # get the output at thelast timestep + # get the output at the last timestep thermo_step = nthermo_steps - 1 - print(f"nthermo_steps = {nthermo_steps}") + #print(f"nthermo_steps = {nthermo_steps}") num_abs_failed = 0 num_rel_failed = 0 for i in range(num_fields): @@ -370,7 +392,8 @@ if __name__ == "__main__": # read in the configuration of the tests with open(configFileName, 'r') as f: config = yaml.load(f, Loader=Loader) - print(f"Using the testing configuration defined in {configFileName}") + absolute_path = os.path.abspath(configFileName) + print(f"Regression tests with settings defined in {absolute_path}") # check if lmp_binary is specified in the config yaml if lmp_binary == "": @@ -380,23 +403,25 @@ if __name__ == "__main__": else: lmp_binary = config['lmp_binary'] - - packages, operating_system, GitInfo = get_lammps_build_configuration(lmp_binary) - print(operating_system) - print(GitInfo) - print(f"List of installed packages: {packages}") + # print out the binary info + packages, operating_system, GitInfo, compile_flags = get_lammps_build_configuration(lmp_binary) + print("LAMMPS build info:") + print(f"- {operating_system}") + print(f"- {GitInfo}") + print(f"- Active compile flags: {compile_flags}") + print(f"- List of installed packages: {packages}") - # Using inplace input scripts + # Using in place input scripts + inplace_input = True example_subfolders = [] example_subfolders.append("../../examples/melt") - #if 'MOLECULE' in packages: - # molecule_package = True - # example_subfolders.append('../../examples/micelle') + # append the example subfolders depending on the installed packages + if 'MOLECULE' in packages: + molecule_package = True + example_subfolders.append('../../examples/micelle') - - inplace_input = True if inplace_input == True: # save current working dir @@ -409,7 +434,7 @@ if __name__ == "__main__": for directory in example_subfolders: - print("Entering " + directory) + print("\nEntering " + directory) os.chdir(directory) # create a symbolic link to the lammps binary at the present directory From 293e930cb0cebd26dae89a142003de8d3c9d9698 Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Tue, 30 Jan 2024 14:01:43 -0600 Subject: [PATCH 016/499] Expanded the tests for more subfolders, need to check if there is an existing log file with matching nprocs --- tools/regression-tests/run_tests.py | 27 ++++++++++++++++++++++----- 1 file changed, 22 insertions(+), 5 deletions(-) diff --git a/tools/regression-tests/run_tests.py b/tools/regression-tests/run_tests.py index 2a9ad79327..65667f042a 100644 --- a/tools/regression-tests/run_tests.py +++ b/tools/regression-tests/run_tests.py @@ -146,6 +146,7 @@ def get_lammps_build_configuration(lmp_binary): cmd_str = lmp_binary + " -h" p = subprocess.run(cmd_str, shell=True, text=True, capture_output=True) output = p.stdout.split('\n') + packages = "" reading = False row = 0 for l in output: @@ -153,9 +154,11 @@ def get_lammps_build_configuration(lmp_binary): if l == "Installed packages:": reading = True n = row + if "List of individual style options" in l: + reading = False if reading == True and row > n: - packages = l.strip() - break + packages += l.strip() + " " + if "OS:" in l: operating_system = l if "Git info" in l: @@ -163,6 +166,8 @@ def get_lammps_build_configuration(lmp_binary): row += 1 + packages = packages.strip() + row = 0 compile_flags = "" for l in output: @@ -292,6 +297,7 @@ def iterate(input_list, config, removeAnnotatedInput=False): thermo_ref = extract_data_to_yaml(file) num_runs_ref = len(thermo_ref) else: + print(f"Cannot find reference log file with {pattern}") # read in the thermo yaml output from the working directory thermo_ref_file = 'thermo.' + input + '.yaml' file_exist = os.path.isfile(thermo_ref_file) @@ -385,7 +391,7 @@ if __name__ == "__main__": args = parser.parse_args() - lmp_binary = args.lmp_binary + lmp_binary = os.path.abspath(args.lmp_binary) config_file= args.config_file genref = args.genref @@ -419,15 +425,26 @@ if __name__ == "__main__": # append the example subfolders depending on the installed packages if 'MOLECULE' in packages: - molecule_package = True example_subfolders.append('../../examples/micelle') + #if 'ASPHERE' in packages: + # example_subfolders.append('../../examples/ASPHERE/ellipsoid') + + if 'COLLOID' in packages: + example_subfolders.append('../../examples/colloid') + + if 'DIPOLE' in packages: + example_subfolders.append('../../examples/dipole') + + if 'MANYBODY' in packages: + example_subfolders.append('../../examples/tersoff') + if inplace_input == True: # save current working dir p = subprocess.run("pwd", shell=True, text=True, capture_output=True) pwd = p.stdout.split('\n')[0] - print("Working dir" + pwd) + print("Working directory: " + pwd) # change dir to a folder under examples/ # TODO: loop through the subfolders under examples/, depending on the installed packages From 91d292fb7c73e2b341a25808a9a0065b53e7a39d Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Tue, 30 Jan 2024 17:08:24 -0600 Subject: [PATCH 017/499] Tested with more example subfolders --- tools/regression-tests/run_tests.py | 137 ++++++++++++++++++---------- 1 file changed, 91 insertions(+), 46 deletions(-) diff --git a/tools/regression-tests/run_tests.py b/tools/regression-tests/run_tests.py index 65667f042a..3278117c60 100644 --- a/tools/regression-tests/run_tests.py +++ b/tools/regression-tests/run_tests.py @@ -227,17 +227,19 @@ def has_markers(input): ''' Iterate over a list of input files using the testing configuration + return total number of tests, and the number of tests with failures ''' def iterate(input_list, config, removeAnnotatedInput=False): EPSILON = np.float64(config['epsilon']) nugget = float(config['nugget']) - nprocs = int(config['nprocs']) - num_tests = len(input_list) + num_passed = 0 test_id = 0 + + # using REG-commented input scripts using_markers = False - + # iterate over the input scripts for input in input_list: @@ -268,6 +270,41 @@ def iterate(input_list, config, removeAnnotatedInput=False): print(str_t) print(f"-"*len(str_t)) + # check if a log file exists in the current folder: log.[date].basename.[nprocs] + basename = input_test.replace('in.','') + logfile_exist = False + + # if there are multiple log files for different number of procs, pick the maximum number + pattern = f'log.*.{basename}.*' + max_np = 1 + for file in os.listdir('.'): + if fnmatch.fnmatch(file, pattern): + p = file.rsplit('.', 1) + if max_np < int(p[1]): + max_np = int(p[1]) + logfile_exist = True + thermo_ref_file = file + + # if the maximum number of procs is different from the value in the configuration file + # then override the setting for this input script + saved_nprocs = config['nprocs'] + if max_np != int(config['nprocs']): + config['nprocs'] = str(max_np) + + if logfile_exist: + thermo_ref = extract_data_to_yaml(thermo_ref_file) + num_runs_ref = len(thermo_ref) + else: + print(f"Cannot find reference log file with {pattern}.") + # try to read in the thermo yaml output from the working directory + thermo_ref_file = 'thermo.' + input + '.yaml' + file_exist = os.path.isfile(thermo_ref_file) + if file_exist == True: + thermo_ref = extract_thermo(thermo_ref_file) + else: + print(f"SKIPPED: {thermo_ref_file} does not exist in the working directory.") + continue + # using the LAMMPS python module (for single-proc runs) # lmp = lammps() # lmp.file(input_test) @@ -275,49 +312,28 @@ def iterate(input_list, config, removeAnnotatedInput=False): # or more customizable with config.yaml execute(lmp_binary, config, input_test) + # restore the nprocs value in the configuration + config['nprocs'] = saved_nprocs + # process thermo output - #thermo = extract_thermo("log.lammps") thermo = extract_data_to_yaml("log.lammps") num_runs = len(thermo) if num_runs == 0: - print(f"Failed with {input_test}. Check if the run with this input script completed normally.\n") + print(f"Failed with the unning with {input_test}. Check if the run with this input script completed normally.\n") continue - # check if a log file exists in the current folder: log.[date].basename.[nprocs] - basename = input_test.replace('in.','') - logfile_exist = False - pattern = f'log.*.{basename}.*.{nprocs}' - for file in os.listdir('.'): - if fnmatch.fnmatch(file, pattern): - logfile_exist = True - break - - if logfile_exist: - thermo_ref = extract_data_to_yaml(file) - num_runs_ref = len(thermo_ref) - else: - print(f"Cannot find reference log file with {pattern}") - # read in the thermo yaml output from the working directory - thermo_ref_file = 'thermo.' + input + '.yaml' - file_exist = os.path.isfile(thermo_ref_file) - if file_exist == True: - thermo_ref = extract_thermo(thermo_ref_file) - else: - print(f"SKIPPED: {thermo_ref_file} does not exist") - continue - - print(f"Comparing thermo output from log.lammps with the reference log {file}") + print(f"Comparing thermo output from log.lammps with the reference log {thermo_ref_file}") if num_runs != num_runs_ref: print(f"ERROR: Number of runs in log.lammps ({num_runs}) is not the same as that in the reference log ({num_runs_ref})") continue - + # comparing output vs reference values width = 20 print("Quantities".ljust(width) + "Output".center(width) + "Reference".center(width) + "Abs Diff Check".center(width) + "Rel Diff Check".center(width)) irun = 0 num_fields = len(thermo[irun]['keywords']) - + # get the total number of the thermo output lines nthermo_steps = len(thermo[irun]['data']) # get the output at the last timestep @@ -331,12 +347,11 @@ def iterate(input_list, config, removeAnnotatedInput=False): val = thermo[irun]['data'][thermo_step][i] ref = thermo_ref[irun]['data'][thermo_step][i] abs_diff = abs(float(val) - float(ref)) - + if abs(float(ref)) > EPSILON: rel_diff = abs(float(val) - float(ref))/abs(float(ref)) else: rel_diff = abs(float(val) - float(ref))/abs(float(ref)+nugget) - abs_diff_check = "PASSED" rel_diff_check = "PASSED" @@ -348,18 +363,20 @@ def iterate(input_list, config, removeAnnotatedInput=False): if rel_diff > float(config['tolerance'][quantity]['rel']): rel_diff_check = "FAILED" num_rel_failed = num_rel_failed + 1 + else: abs_diff_check = "N/A" rel_diff_check = "N/A" print(f"{thermo[irun]['keywords'][i].ljust(width)} {str(val).rjust(20)} {str(ref).rjust(20)} {abs_diff_check.rjust(20)} {rel_diff_check.rjust(20)}") + if num_abs_failed > 0: - print(f"{num_abs_failed} abs checks failed") + print(f"{num_abs_failed} absolute diff checks failed with the specified tolerances.") elif num_rel_failed > 0: - print(f"{num_rel_failed} rel checks failed") + print(f"{num_rel_failed} relative diff checks failed with the specified tolerances.") else: print("All checks passed. (N/A means tolerance not defined in the config file.)") - + num_passed = num_passed + 1 print("-"*(5*width+4)) test_id = test_id + 1 @@ -369,10 +386,11 @@ def iterate(input_list, config, removeAnnotatedInput=False): cmd_str = "rm " + input_test os.system(cmd_str) + return num_passed ''' TODO: - - automate annotating the example input scripts of the installed packages + - automate annotating the example input scripts if thermo style is multi (e.g. examples/peptide) ''' if __name__ == "__main__": @@ -426,10 +444,21 @@ if __name__ == "__main__": # append the example subfolders depending on the installed packages if 'MOLECULE' in packages: example_subfolders.append('../../examples/micelle') + # peptide thermo_style as multi + #example_subfolders.append('../../examples/peptide') #if 'ASPHERE' in packages: # example_subfolders.append('../../examples/ASPHERE/ellipsoid') + #if 'AMOEBA' in packages: + # example_subfolders.append('../../examples/amoeba') + + if 'BODY' in packages: + example_subfolders.append('../../examples/body') + + if 'DIELECTRIC' in packages: + example_subfolders.append('../../examples/PACKAGES/dielectric') + if 'COLLOID' in packages: example_subfolders.append('../../examples/colloid') @@ -438,48 +467,64 @@ if __name__ == "__main__": if 'MANYBODY' in packages: example_subfolders.append('../../examples/tersoff') + example_subfolders.append('../../examples/vashishta') + + if 'RIGID' in packages: + example_subfolders.append('../../examples/rigid') if inplace_input == True: # save current working dir p = subprocess.run("pwd", shell=True, text=True, capture_output=True) pwd = p.stdout.split('\n')[0] + pwd = os.path.abspath(pwd) print("Working directory: " + pwd) - # change dir to a folder under examples/ + # change dir to a folder under examples/, need to use os.chdir() # TODO: loop through the subfolders under examples/, depending on the installed packages + total_tests = 0 + passed_tests = 0 + for directory in example_subfolders: + p = subprocess.run("pwd", shell=True, text=True, capture_output=True) print("\nEntering " + directory) os.chdir(directory) # create a symbolic link to the lammps binary at the present directory - cmd_str = "ln -s " + lmp_binary + " lmp" - os.system(cmd_str) + if os.path.isfile("lmp") == False: + cmd_str = "ln -s " + lmp_binary + " lmp" + os.system(cmd_str) cmd_str = "ls in.*" p = subprocess.run(cmd_str, shell=True, text=True, capture_output=True) input_list = p.stdout.split('\n') input_list.remove('') - print("List of input scripts:") - print(input_list) + print(f"List of input scripts: {input_list}") + total_tests += len(input_list) # iterate through the input scripts - iterate(input_list, config) + num_passed = iterate(input_list, config) + passed_tests += num_passed # unlink the symbolic link cmd_str = "unlink lmp" os.system(cmd_str) + # get back to the working dir - cmd_str = "cd " + pwd - os.system(cmd_str) + os.chdir(pwd) + else: # or using the input scripts in the working directory input_list=['in.lj', 'in.rhodo', 'in.eam'] - iterate(input_list, config) + total_tests = len(input_list) + passed_tests = iterate(input_list, config) + + print("Summary:") + print(f" - {passed_tests} passed / {total_tests} tests") From cfe6afe6656847a40927a85a6898e5d15d062138 Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Wed, 31 Jan 2024 11:03:23 -0600 Subject: [PATCH 018/499] Used the absolute path for the lammps binary, no need for symbolic links --- tools/regression-tests/config.yaml | 1 - tools/regression-tests/run_tests.py | 23 ++++++++--------------- 2 files changed, 8 insertions(+), 16 deletions(-) diff --git a/tools/regression-tests/config.yaml b/tools/regression-tests/config.yaml index 18d55aa5a8..baa392185f 100644 --- a/tools/regression-tests/config.yaml +++ b/tools/regression-tests/config.yaml @@ -22,4 +22,3 @@ rel: 1e-7 nugget: 1.0 epsilon: 1e-16 - diff --git a/tools/regression-tests/run_tests.py b/tools/regression-tests/run_tests.py index 3278117c60..a5b59edfbc 100644 --- a/tools/regression-tests/run_tests.py +++ b/tools/regression-tests/run_tests.py @@ -320,7 +320,7 @@ def iterate(input_list, config, removeAnnotatedInput=False): num_runs = len(thermo) if num_runs == 0: - print(f"Failed with the unning with {input_test}. Check if the run with this input script completed normally.\n") + print(f"Failed with the running with {input_test}. Check if the run with this input script completed normally.\n") continue print(f"Comparing thermo output from log.lammps with the reference log {thermo_ref_file}") @@ -357,11 +357,13 @@ def iterate(input_list, config, removeAnnotatedInput=False): rel_diff_check = "PASSED" if quantity in config['tolerance']: - if abs_diff > float(config['tolerance'][quantity]['abs']): - abs_diff_check = "FAILED" + abs_tol = float(config['tolerance'][quantity]['abs']) + rel_tol = float(config['tolerance'][quantity]['rel']) + if abs_diff > abs_tol: + abs_diff_check = f"actual ({abs_diff:0.2e}) > expected ({abs_tol:0.2e})" num_abs_failed = num_abs_failed + 1 - if rel_diff > float(config['tolerance'][quantity]['rel']): - rel_diff_check = "FAILED" + if rel_diff > rel_tol: + rel_diff_check = f"actual ({rel_diff:0.2e}) > expected ({rel_tol:0.2e})" num_rel_failed = num_rel_failed + 1 else: @@ -425,7 +427,7 @@ if __name__ == "__main__": print("Needs a valid LAMMPS binary") quit() else: - lmp_binary = config['lmp_binary'] + lmp_binary = os.path.abspath(config['lmp_binary']) # print out the binary info packages, operating_system, GitInfo, compile_flags = get_lammps_build_configuration(lmp_binary) @@ -492,11 +494,6 @@ if __name__ == "__main__": print("\nEntering " + directory) os.chdir(directory) - # create a symbolic link to the lammps binary at the present directory - if os.path.isfile("lmp") == False: - cmd_str = "ln -s " + lmp_binary + " lmp" - os.system(cmd_str) - cmd_str = "ls in.*" p = subprocess.run(cmd_str, shell=True, text=True, capture_output=True) input_list = p.stdout.split('\n') @@ -509,10 +506,6 @@ if __name__ == "__main__": num_passed = iterate(input_list, config) passed_tests += num_passed - # unlink the symbolic link - cmd_str = "unlink lmp" - os.system(cmd_str) - # get back to the working dir os.chdir(pwd) From e9dc5bafffefa413b11a5296d26f8cd084008f82 Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Wed, 31 Jan 2024 13:06:04 -0600 Subject: [PATCH 019/499] Improved failed test info --- tools/regression-tests/run_tests.py | 18 ++++++++++++++---- 1 file changed, 14 insertions(+), 4 deletions(-) diff --git a/tools/regression-tests/run_tests.py b/tools/regression-tests/run_tests.py index a5b59edfbc..4a42a81f57 100644 --- a/tools/regression-tests/run_tests.py +++ b/tools/regression-tests/run_tests.py @@ -341,6 +341,8 @@ def iterate(input_list, config, removeAnnotatedInput=False): #print(f"nthermo_steps = {nthermo_steps}") num_abs_failed = 0 num_rel_failed = 0 + failed_abs_output = [] + failed_rel_output = [] for i in range(num_fields): quantity = thermo[0]['keywords'][i] @@ -360,10 +362,14 @@ def iterate(input_list, config, removeAnnotatedInput=False): abs_tol = float(config['tolerance'][quantity]['abs']) rel_tol = float(config['tolerance'][quantity]['rel']) if abs_diff > abs_tol: - abs_diff_check = f"actual ({abs_diff:0.2e}) > expected ({abs_tol:0.2e})" + abs_diff_check = "FAILED" + reason = f"{quantity}: actual ({abs_diff:0.2e}) > expected ({abs_tol:0.2e})" + failed_abs_output.append(f"{reason}") num_abs_failed = num_abs_failed + 1 if rel_diff > rel_tol: - rel_diff_check = f"actual ({rel_diff:0.2e}) > expected ({rel_tol:0.2e})" + rel_diff_check = "FAILED" + reason = f"{quantity}: actual ({rel_diff:0.2e}) > expected ({rel_tol:0.2e})" + failed_rel_output.append(f"{reason}") num_rel_failed = num_rel_failed + 1 else: @@ -374,9 +380,13 @@ def iterate(input_list, config, removeAnnotatedInput=False): if num_abs_failed > 0: print(f"{num_abs_failed} absolute diff checks failed with the specified tolerances.") - elif num_rel_failed > 0: + for i in failed_abs_output: + print(f"- {i}") + if num_rel_failed > 0: print(f"{num_rel_failed} relative diff checks failed with the specified tolerances.") - else: + for i in failed_rel_output: + print(f"- {i}") + if num_abs_failed == 0 and num_rel_failed == 0: print("All checks passed. (N/A means tolerance not defined in the config file.)") num_passed = num_passed + 1 From 829708bd71f5f1c2a7a95dccd80f6e3f23cf0fca Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Wed, 31 Jan 2024 13:46:34 -0600 Subject: [PATCH 020/499] Allowed to specify example folders from arguments --- tools/regression-tests/run_tests.py | 28 +++++++++++++++++++--------- 1 file changed, 19 insertions(+), 9 deletions(-) diff --git a/tools/regression-tests/run_tests.py b/tools/regression-tests/run_tests.py index 4a42a81f57..e709b0ce4d 100644 --- a/tools/regression-tests/run_tests.py +++ b/tools/regression-tests/run_tests.py @@ -6,8 +6,10 @@ UPDATE: Jan 30, 2024: + using the in place input scripts, no need to add REG markers to the input scripts This way we can: + launch tests with mpirun with multiple procs - + specify what LAMMPS binary version to test - + simplify the build configuration + + specify what LAMMPS binary version to test (e.g., testing separate builds) + + simplify the build configuration (no need to build the Python module) + NOTE: Need to allow to tolerances specified for invidual input scripts, + or each config.yaml is for a set of example folders Example usage: 1) Simple use: python3 run_tests.py --lmp-bin=/path/to/lmp_binary @@ -191,6 +193,9 @@ def execute(lmp_binary, config, input_file_name, generate_ref_yaml=False): print(f"Executing: {cmd_str}") p = subprocess.run(cmd_str, shell=True, text=True, capture_output=True) output = p.stdout.split('\n') + # process output to handle failed runs + + return cmd_str ''' @@ -310,7 +315,7 @@ def iterate(input_list, config, removeAnnotatedInput=False): # lmp.file(input_test) # or more customizable with config.yaml - execute(lmp_binary, config, input_test) + cmd_str = execute(lmp_binary, config, input_test) # restore the nprocs value in the configuration config['nprocs'] = saved_nprocs @@ -320,7 +325,7 @@ def iterate(input_list, config, removeAnnotatedInput=False): num_runs = len(thermo) if num_runs == 0: - print(f"Failed with the running with {input_test}. Check if the run with this input script completed normally.\n") + print(f"Failed with the running with {input_test}. Check if the run with this input script completed normally:") continue print(f"Comparing thermo output from log.lammps with the reference log {thermo_ref_file}") @@ -409,6 +414,7 @@ if __name__ == "__main__": # default values lmp_binary = "" configFileName = "config.yaml" + example_subfolders = [] genref = False # parse the arguments @@ -416,6 +422,7 @@ if __name__ == "__main__": parser.add_argument("--lmp-bin", dest="lmp_binary", default="", help="LAMMPS binary") parser.add_argument("--config-file", dest="config_file", default="config.yaml", help="Configuration YAML file") + parser.add_argument("--example-folders", dest="example_folders", default="", help="Example subfolders") parser.add_argument("--gen-ref",dest="genref", action='store_true', default=False, help="Generating reference data") @@ -423,8 +430,12 @@ if __name__ == "__main__": lmp_binary = os.path.abspath(args.lmp_binary) config_file= args.config_file - genref = args.genref - + if args.example_folders != "": + example_subfolders = args.example_folders.split(';') + print("Example folders:") + print(example_subfolders) + genref = args.genref + # read in the configuration of the tests with open(configFileName, 'r') as f: config = yaml.load(f, Loader=Loader) @@ -450,7 +461,6 @@ if __name__ == "__main__": # Using in place input scripts inplace_input = True - example_subfolders = [] example_subfolders.append("../../examples/melt") # append the example subfolders depending on the installed packages @@ -462,8 +472,8 @@ if __name__ == "__main__": #if 'ASPHERE' in packages: # example_subfolders.append('../../examples/ASPHERE/ellipsoid') - #if 'AMOEBA' in packages: - # example_subfolders.append('../../examples/amoeba') + if 'AMOEBA' in packages: + example_subfolders.append('../../examples/amoeba') if 'BODY' in packages: example_subfolders.append('../../examples/body') From 911227a981047cf9c2eb42cb1f61f04ee7987dfd Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Wed, 31 Jan 2024 14:47:11 -0600 Subject: [PATCH 021/499] Cleaned up and expanded the set of examples being tested --- tools/regression-tests/run_tests.py | 99 ++++++++++++----------------- 1 file changed, 42 insertions(+), 57 deletions(-) diff --git a/tools/regression-tests/run_tests.py b/tools/regression-tests/run_tests.py index e709b0ce4d..3e60db2492 100644 --- a/tools/regression-tests/run_tests.py +++ b/tools/regression-tests/run_tests.py @@ -10,47 +10,24 @@ UPDATE: Jan 30, 2024: + simplify the build configuration (no need to build the Python module) NOTE: Need to allow to tolerances specified for invidual input scripts, or each config.yaml is for a set of example folders + Example usage: - 1) Simple use: - python3 run_tests.py --lmp-bin=/path/to/lmp_binary + 1) Simple use (using the provided tools/regression-tests/config.yaml and the examples/ folder at the top level) + python3 run_tests.py --lmp-bin=/path/to/lmp_binary 2) Use a custom testing configuration - python3 run_tests.py --lmp-bin=/path/to/lmp_binary --config-file=/path/to/config/file/config.yaml - - --------------------------------------------------------------------------------------------------------------- -Original plan: using the LAMMPS Python module - The following steps are for setting up regression tests with the LAMMPS Python module - - 0) Create a virtual environment, and activate it - - python -m venv lmp-venv - source lmp-venv/bin/activate - PYTHON_EXECUTABLE=`which python` - INSTALL_PREFIX=$(${PYTHON_EXECUTABLE} -c "import sys; print(sys.prefix)") - - 1) Build LAMMPS as a shared lib and install the LAMMPS python module into the virtual environment - - git clone https://github.com/lammps/lammps.git lammps - cd lammps - mkdir build && cd build - cmake ../cmake/presets/basic.cmake -DBUILD_SHARED_LIBS=on -DCMAKE_INSTALL_PREFIX=$INSTALL_PREFIX - make -j4 - make install-python - - 2) Run this script, after activating the virtual environment and having the input scripts with markers ready: - - source lmp-venv/bin/activate - python3 run_tests.py - + python3 run_tests.py --lmp-bin=/path/to/lmp_binary --config-file=/path/to/config/file/config.yaml + 3) Specify a list of example folders with a modifed configuration (e.g. different tolerances) + python3 run_tests.py --lmp-bin=/path/to/lmp_binary \ + --example-folders="/path/to/examples/folder1;/path/to/examples/folder2" \ + --config-file=/path/to/config/file/config.yaml ''' -#from lammps import lammps import os import fnmatch -import re, yaml -import numpy as np import subprocess +import yaml +import numpy as np from argparse import ArgumentParser try: @@ -461,38 +438,46 @@ if __name__ == "__main__": # Using in place input scripts inplace_input = True - example_subfolders.append("../../examples/melt") + # if the example folders are not specified from the command-line argument -example-folders + if len(example_subfolders) == 0: - # append the example subfolders depending on the installed packages - if 'MOLECULE' in packages: - example_subfolders.append('../../examples/micelle') - # peptide thermo_style as multi - #example_subfolders.append('../../examples/peptide') + example_subfolders.append("../../examples/melt") - #if 'ASPHERE' in packages: - # example_subfolders.append('../../examples/ASPHERE/ellipsoid') + if 'ASPHERE' in packages: + # example_subfolders.append('../../examples/ASPHERE/ellipsoid') + example_subfolders.append('../../examples/ellipse') - if 'AMOEBA' in packages: - example_subfolders.append('../../examples/amoeba') + # append the example subfolders depending on the installed packages + if 'MOLECULE' in packages: + example_subfolders.append('../../examples/micelle') + # peptide thermo_style as multi + #example_subfolders.append('../../examples/peptide') - if 'BODY' in packages: - example_subfolders.append('../../examples/body') + if 'AMOEBA' in packages: + example_subfolders.append('../../examples/amoeba') - if 'DIELECTRIC' in packages: - example_subfolders.append('../../examples/PACKAGES/dielectric') + if 'BODY' in packages: + example_subfolders.append('../../examples/body') - if 'COLLOID' in packages: - example_subfolders.append('../../examples/colloid') + if 'COLLOID' in packages: + example_subfolders.append('../../examples/colloid') - if 'DIPOLE' in packages: - example_subfolders.append('../../examples/dipole') + if 'DIELECTRIC' in packages: + example_subfolders.append('../../examples/PACKAGES/dielectric') - if 'MANYBODY' in packages: - example_subfolders.append('../../examples/tersoff') - example_subfolders.append('../../examples/vashishta') + if 'DIPOLE' in packages: + example_subfolders.append('../../examples/dipole') - if 'RIGID' in packages: - example_subfolders.append('../../examples/rigid') + if 'MANYBODY' in packages: + example_subfolders.append('../../examples/tersoff') + example_subfolders.append('../../examples/vashishta') + example_subfolders.append('../../examples/threebody') + + if 'RIGID' in packages: + example_subfolders.append('../../examples/rigid') + + if 'SRD' in packages: + example_subfolders.append('../../examples/srd') if inplace_input == True: @@ -531,7 +516,7 @@ if __name__ == "__main__": else: - # or using the input scripts in the working directory + # or using the input scripts in the working directory -- for debugging purposes input_list=['in.lj', 'in.rhodo', 'in.eam'] total_tests = len(input_list) passed_tests = iterate(input_list, config) From 621a4e406f07f7b4fa26e708247da00a1dbd6926 Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Thu, 1 Feb 2024 15:22:46 -0600 Subject: [PATCH 022/499] Handled exception with the yaml load --- tools/regression-tests/run_tests.py | 27 +++++++++++++++++++++++---- 1 file changed, 23 insertions(+), 4 deletions(-) diff --git a/tools/regression-tests/run_tests.py b/tools/regression-tests/run_tests.py index 3e60db2492..aac8ecb718 100644 --- a/tools/regression-tests/run_tests.py +++ b/tools/regression-tests/run_tests.py @@ -107,6 +107,8 @@ def extract_data_to_yaml(inputFileName): docs += "...\n" if reading == True and "Step" not in line: + if "WARNING" in line: + continue data = line.split() docs += " - [" for field in enumerate(data): @@ -115,7 +117,16 @@ def extract_data_to_yaml(inputFileName): # load the docs into a YAML data struture #print(docs) - thermo = list(yaml.load_all(docs, Loader=Loader)) + try: + yaml_struct = yaml.load_all(docs, Loader=Loader) + thermo = list(yaml_struct) + except yaml.YAMLError as exc: + if hasattr(exc, 'problem_mark'): + mark = exc.problem_mark + print(f"Error parsing {inputFileName} at line {mark.line}, column {mark.column+1}.") + else: + print (f"Something went wrong while parsing {inputFileName}.") + print(docs) return thermo ''' @@ -393,15 +404,18 @@ if __name__ == "__main__": configFileName = "config.yaml" example_subfolders = [] genref = False + verbose = False # parse the arguments parser = ArgumentParser() parser.add_argument("--lmp-bin", dest="lmp_binary", default="", help="LAMMPS binary") parser.add_argument("--config-file", dest="config_file", default="config.yaml", - help="Configuration YAML file") + help="Configuration YAML file") parser.add_argument("--example-folders", dest="example_folders", default="", help="Example subfolders") parser.add_argument("--gen-ref",dest="genref", action='store_true', default=False, - help="Generating reference data") + help="Generating reference data") + parser.add_argument("--verbose",dest="verbose", action='store_true', default=True, + help="Verbose output") args = parser.parse_args() @@ -411,7 +425,8 @@ if __name__ == "__main__": example_subfolders = args.example_folders.split(';') print("Example folders:") print(example_subfolders) - genref = args.genref + genref = args.genref + verbose = args.verbose # read in the configuration of the tests with open(configFileName, 'r') as f: @@ -453,6 +468,10 @@ if __name__ == "__main__": # peptide thermo_style as multi #example_subfolders.append('../../examples/peptide') + if 'GRANULAR' in packages: + example_subfolders.append('../../examples/granular') + example_subfolders.append('../../examples/pour') + if 'AMOEBA' in packages: example_subfolders.append('../../examples/amoeba') From ace87d2bb81e9449bf49be1eec29bc33681ca341 Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Thu, 1 Feb 2024 17:21:30 -0600 Subject: [PATCH 023/499] Only printed out all the quantities being checked with verbose on --- tools/regression-tests/run_tests.py | 19 +++++++++++++------ 1 file changed, 13 insertions(+), 6 deletions(-) diff --git a/tools/regression-tests/run_tests.py b/tools/regression-tests/run_tests.py index aac8ecb718..2aa494ee4c 100644 --- a/tools/regression-tests/run_tests.py +++ b/tools/regression-tests/run_tests.py @@ -316,22 +316,26 @@ def iterate(input_list, config, removeAnnotatedInput=False): print(f"Failed with the running with {input_test}. Check if the run with this input script completed normally:") continue - print(f"Comparing thermo output from log.lammps with the reference log {thermo_ref_file}") + print(f"Comparing thermo output from log.lammps with the reference log file {thermo_ref_file}") if num_runs != num_runs_ref: print(f"ERROR: Number of runs in log.lammps ({num_runs}) is not the same as that in the reference log ({num_runs_ref})") continue # comparing output vs reference values width = 20 - print("Quantities".ljust(width) + "Output".center(width) + "Reference".center(width) + "Abs Diff Check".center(width) + "Rel Diff Check".center(width)) + if verbose == True: + print("Quantities".ljust(width) + "Output".center(width) + "Reference".center(width) + "Abs Diff Check".center(width) + "Rel Diff Check".center(width)) + + # arbitrary for now, can iterate through all num_runs irun = 0 num_fields = len(thermo[irun]['keywords']) # get the total number of the thermo output lines nthermo_steps = len(thermo[irun]['data']) + # get the output at the last timestep thermo_step = nthermo_steps - 1 - #print(f"nthermo_steps = {nthermo_steps}") + num_abs_failed = 0 num_rel_failed = 0 failed_abs_output = [] @@ -369,7 +373,8 @@ def iterate(input_list, config, removeAnnotatedInput=False): abs_diff_check = "N/A" rel_diff_check = "N/A" - print(f"{thermo[irun]['keywords'][i].ljust(width)} {str(val).rjust(20)} {str(ref).rjust(20)} {abs_diff_check.rjust(20)} {rel_diff_check.rjust(20)}") + if verbose == True: + print(f"{thermo[irun]['keywords'][i].ljust(width)} {str(val).rjust(20)} {str(ref).rjust(20)} {abs_diff_check.rjust(20)} {rel_diff_check.rjust(20)}") if num_abs_failed > 0: print(f"{num_abs_failed} absolute diff checks failed with the specified tolerances.") @@ -380,7 +385,9 @@ def iterate(input_list, config, removeAnnotatedInput=False): for i in failed_rel_output: print(f"- {i}") if num_abs_failed == 0 and num_rel_failed == 0: - print("All checks passed. (N/A means tolerance not defined in the config file.)") + print("All checks passed.") + if verbose == True: + print(" N/A means that tolerances are not defined in the config file.") num_passed = num_passed + 1 print("-"*(5*width+4)) @@ -414,7 +421,7 @@ if __name__ == "__main__": parser.add_argument("--example-folders", dest="example_folders", default="", help="Example subfolders") parser.add_argument("--gen-ref",dest="genref", action='store_true', default=False, help="Generating reference data") - parser.add_argument("--verbose",dest="verbose", action='store_true', default=True, + parser.add_argument("--verbose",dest="verbose", action='store_true', default=False, help="Verbose output") args = parser.parse_args() From 051167a14c9d2b21de1944e10625cc670500ac88 Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Wed, 7 Feb 2024 15:20:55 -0600 Subject: [PATCH 024/499] Supported JUnit XML output --- tools/regression-tests/run_tests.py | 69 ++++++++++++++++++++++++----- 1 file changed, 58 insertions(+), 11 deletions(-) diff --git a/tools/regression-tests/run_tests.py b/tools/regression-tests/run_tests.py index 2aa494ee4c..7ddef08f8a 100644 --- a/tools/regression-tests/run_tests.py +++ b/tools/regression-tests/run_tests.py @@ -23,6 +23,7 @@ UPDATE: Jan 30, 2024: ''' import os +import datetime import fnmatch import subprocess import yaml @@ -30,11 +31,21 @@ import yaml import numpy as np from argparse import ArgumentParser +from junit_xml import TestSuite, TestCase + try: from yaml import CSafeLoader as Loader except ImportError: from yaml import SafeLoader as Loader +class TestResult: + def __init__(self, name, output=None, time=None, checks=0, status=None): + self.name = name + self.output = output + self.time = time + self.checks = 0 + self.status = status + ''' inputFileName: input file with comments #REG:ADD and #REG:SUB as markers outputFileName: modified input file ready for testing @@ -222,7 +233,7 @@ def has_markers(input): Iterate over a list of input files using the testing configuration return total number of tests, and the number of tests with failures ''' -def iterate(input_list, config, removeAnnotatedInput=False): +def iterate(input_list, config, results, removeAnnotatedInput=False): EPSILON = np.float64(config['epsilon']) nugget = float(config['nugget']) @@ -238,6 +249,8 @@ def iterate(input_list, config, removeAnnotatedInput=False): str_t = "\nRunning " + input + f" ({test_id+1}/{num_tests})" + result = TestResult(name=input, output="", time="", status="passed") + if using_markers == True: input_test = 'test.' + input if os.path.isfile(input) == True: @@ -294,8 +307,11 @@ def iterate(input_list, config, removeAnnotatedInput=False): file_exist = os.path.isfile(thermo_ref_file) if file_exist == True: thermo_ref = extract_thermo(thermo_ref_file) + num_runs_ref = len(thermo_ref) else: print(f"SKIPPED: {thermo_ref_file} does not exist in the working directory.") + result.status = "skipped" + results.append(result) continue # using the LAMMPS python module (for single-proc runs) @@ -313,12 +329,16 @@ def iterate(input_list, config, removeAnnotatedInput=False): num_runs = len(thermo) if num_runs == 0: - print(f"Failed with the running with {input_test}. Check if the run with this input script completed normally:") + print(f"ERROR: Failed with the running with {input_test}. Check if the run with this input script completed normally:") + result.status = "error" + results.append(result) continue print(f"Comparing thermo output from log.lammps with the reference log file {thermo_ref_file}") if num_runs != num_runs_ref: print(f"ERROR: Number of runs in log.lammps ({num_runs}) is not the same as that in the reference log ({num_runs_ref})") + result.status = "error" + results.append(result) continue # comparing output vs reference values @@ -378,18 +398,23 @@ def iterate(input_list, config, removeAnnotatedInput=False): if num_abs_failed > 0: print(f"{num_abs_failed} absolute diff checks failed with the specified tolerances.") + result.status = "failed" for i in failed_abs_output: print(f"- {i}") if num_rel_failed > 0: print(f"{num_rel_failed} relative diff checks failed with the specified tolerances.") + result.status = "failed" for i in failed_rel_output: print(f"- {i}") if num_abs_failed == 0 and num_rel_failed == 0: print("All checks passed.") + result.status = "passed" if verbose == True: print(" N/A means that tolerances are not defined in the config file.") num_passed = num_passed + 1 + results.append(result) + print("-"*(5*width+4)) test_id = test_id + 1 @@ -412,6 +437,7 @@ if __name__ == "__main__": example_subfolders = [] genref = False verbose = False + output_file = "output.xml" # parse the arguments parser = ArgumentParser() @@ -423,11 +449,13 @@ if __name__ == "__main__": help="Generating reference data") parser.add_argument("--verbose",dest="verbose", action='store_true', default=False, help="Verbose output") + parser.add_argument("--output",dest="output", default="output.xml", help="Output file") args = parser.parse_args() lmp_binary = os.path.abspath(args.lmp_binary) - config_file= args.config_file + config_file = args.config_file + output_file = args.output if args.example_folders != "": example_subfolders = args.example_folders.split(';') print("Example folders:") @@ -459,17 +487,17 @@ if __name__ == "__main__": # Using in place input scripts inplace_input = True + test_cases = [] # if the example folders are not specified from the command-line argument -example-folders if len(example_subfolders) == 0: - example_subfolders.append("../../examples/melt") + # append the example subfolders depending on the installed packages if 'ASPHERE' in packages: - # example_subfolders.append('../../examples/ASPHERE/ellipsoid') + #example_subfolders.append('../../examples/ASPHERE/ellipsoid') example_subfolders.append('../../examples/ellipse') - # append the example subfolders depending on the installed packages if 'MOLECULE' in packages: example_subfolders.append('../../examples/micelle') # peptide thermo_style as multi @@ -504,7 +532,8 @@ if __name__ == "__main__": if 'SRD' in packages: example_subfolders.append('../../examples/srd') - + + all_results = [] if inplace_input == True: # save current working dir @@ -534,21 +563,39 @@ if __name__ == "__main__": total_tests += len(input_list) # iterate through the input scripts - num_passed = iterate(input_list, config) + results = [] + num_passed = iterate(input_list, config, results) passed_tests += num_passed + all_results.extend(results) + # get back to the working dir os.chdir(pwd) - else: # or using the input scripts in the working directory -- for debugging purposes input_list=['in.lj', 'in.rhodo', 'in.eam'] total_tests = len(input_list) - passed_tests = iterate(input_list, config) + results = [] + passed_tests = iterate(input_list, config, results) print("Summary:") print(f" - {passed_tests} passed / {total_tests} tests") + # generate a JUnit XML file + with open(output_file, 'w') as f: + test_cases = [] + for result in all_results: + #print(f"{result.name}: {result.status}") + case = TestCase(name=result.name, classname=result.name) + if result.status == "failed": + case.add_failure_info('failure') + if result.status == "skipped": + case.add_skipped_info('skipped') + if result.status == "error": + case.add_skipped_info('error') + test_cases.append(case) - + current_timestamp = datetime.datetime.now() + ts = TestSuite(f"{config_file}", test_cases, timestamp=current_timestamp) + TestSuite.to_file(f, [ts], prettyprint=True) \ No newline at end of file From 244c72afd963e76f0ba498257122b05472bafdf6 Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Wed, 7 Feb 2024 15:42:15 -0600 Subject: [PATCH 025/499] Counted the total num checks per test --- tools/regression-tests/run_tests.py | 14 ++++++++------ 1 file changed, 8 insertions(+), 6 deletions(-) diff --git a/tools/regression-tests/run_tests.py b/tools/regression-tests/run_tests.py index 7ddef08f8a..4817c3098f 100644 --- a/tools/regression-tests/run_tests.py +++ b/tools/regression-tests/run_tests.py @@ -360,6 +360,7 @@ def iterate(input_list, config, results, removeAnnotatedInput=False): num_rel_failed = 0 failed_abs_output = [] failed_rel_output = [] + num_checks = 0 for i in range(num_fields): quantity = thermo[0]['keywords'][i] @@ -374,10 +375,11 @@ def iterate(input_list, config, results, removeAnnotatedInput=False): abs_diff_check = "PASSED" rel_diff_check = "PASSED" - + if quantity in config['tolerance']: abs_tol = float(config['tolerance'][quantity]['abs']) rel_tol = float(config['tolerance'][quantity]['rel']) + num_checks = num_checks + 2 if abs_diff > abs_tol: abs_diff_check = "FAILED" reason = f"{quantity}: actual ({abs_diff:0.2e}) > expected ({abs_tol:0.2e})" @@ -388,7 +390,6 @@ def iterate(input_list, config, results, removeAnnotatedInput=False): reason = f"{quantity}: actual ({rel_diff:0.2e}) > expected ({rel_tol:0.2e})" failed_rel_output.append(f"{reason}") num_rel_failed = num_rel_failed + 1 - else: abs_diff_check = "N/A" rel_diff_check = "N/A" @@ -407,7 +408,7 @@ def iterate(input_list, config, results, removeAnnotatedInput=False): for i in failed_rel_output: print(f"- {i}") if num_abs_failed == 0 and num_rel_failed == 0: - print("All checks passed.") + print(f"All {num_checks} checks passed.") result.status = "passed" if verbose == True: print(" N/A means that tolerances are not defined in the config file.") @@ -581,6 +582,7 @@ if __name__ == "__main__": print("Summary:") print(f" - {passed_tests} passed / {total_tests} tests") + print(f" - Details are given in {output_file}.") # generate a JUnit XML file with open(output_file, 'w') as f: @@ -589,11 +591,11 @@ if __name__ == "__main__": #print(f"{result.name}: {result.status}") case = TestCase(name=result.name, classname=result.name) if result.status == "failed": - case.add_failure_info('failure') + case.add_failure_info(message="Expected value did not match.") if result.status == "skipped": - case.add_skipped_info('skipped') + case.add_skipped_info(message="Test was skipped.") if result.status == "error": - case.add_skipped_info('error') + case.add_skipped_info(message="Test run had errors.") test_cases.append(case) current_timestamp = datetime.datetime.now() From f14154365930e5b3eae99c2a21fa60bb1a331317 Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Thu, 8 Feb 2024 11:12:54 -0600 Subject: [PATCH 026/499] Looped over all the runs in an input script, made more descriptive output --- tools/regression-tests/run_tests.py | 106 +++++++++++++++------------- 1 file changed, 56 insertions(+), 50 deletions(-) diff --git a/tools/regression-tests/run_tests.py b/tools/regression-tests/run_tests.py index 4817c3098f..c4d1c25299 100644 --- a/tools/regression-tests/run_tests.py +++ b/tools/regression-tests/run_tests.py @@ -1,5 +1,5 @@ ''' -UPDATE: Jan 30, 2024: +UPDATE: Feb 8, 2024: Launching the LAMMPS binary under testing using a configuration defined in a yaml file (e.g. config.yaml). Comparing the output thermo with that in the existing log file (with the same nprocs) + data in the log files are extracted and converted into yaml data structure @@ -26,11 +26,13 @@ import os import datetime import fnmatch import subprocess -import yaml - -import numpy as np from argparse import ArgumentParser +# need "pip install pyyaml numpy" +import yaml +import numpy as np + +# need "pip install junit_xml" from junit_xml import TestSuite, TestCase try: @@ -75,9 +77,11 @@ def process_markers(inputFileName, outputFileName): file.write(line + "\n") ''' - yamlFileName: input YAML file with thermo structured as described in https://docs.lammps.org/Howto_structured_data.html - return: thermo, which is a list containing a dictionary for each run where the tag "keywords" maps to the list - of thermo header strings and the tag “data” has a list of lists where the outer list represents the lines + yamlFileName: input YAML file with thermo structured + as described in https://docs.lammps.org/Howto_structured_data.html + return: thermo, which is a list containing a dictionary for each run + where the tag "keywords" maps to the list of thermo header strings + and the tag “data” has a list of lists where the outer list represents the lines of output and the inner list the values of the columns matching the header keywords for that step. ''' def extract_thermo(yamlFileName): @@ -347,55 +351,59 @@ def iterate(input_list, config, results, removeAnnotatedInput=False): print("Quantities".ljust(width) + "Output".center(width) + "Reference".center(width) + "Abs Diff Check".center(width) + "Rel Diff Check".center(width)) # arbitrary for now, can iterate through all num_runs - irun = 0 - num_fields = len(thermo[irun]['keywords']) - - # get the total number of the thermo output lines - nthermo_steps = len(thermo[irun]['data']) - - # get the output at the last timestep - thermo_step = nthermo_steps - 1 num_abs_failed = 0 num_rel_failed = 0 failed_abs_output = [] failed_rel_output = [] num_checks = 0 - for i in range(num_fields): - quantity = thermo[0]['keywords'][i] - val = thermo[irun]['data'][thermo_step][i] - ref = thermo_ref[irun]['data'][thermo_step][i] - abs_diff = abs(float(val) - float(ref)) + for irun in range(num_runs): + num_fields = len(thermo[irun]['keywords']) - if abs(float(ref)) > EPSILON: - rel_diff = abs(float(val) - float(ref))/abs(float(ref)) - else: - rel_diff = abs(float(val) - float(ref))/abs(float(ref)+nugget) + # get the total number of the thermo output lines + nthermo_steps = len(thermo[irun]['data']) - abs_diff_check = "PASSED" - rel_diff_check = "PASSED" - - if quantity in config['tolerance']: - abs_tol = float(config['tolerance'][quantity]['abs']) - rel_tol = float(config['tolerance'][quantity]['rel']) - num_checks = num_checks + 2 - if abs_diff > abs_tol: - abs_diff_check = "FAILED" - reason = f"{quantity}: actual ({abs_diff:0.2e}) > expected ({abs_tol:0.2e})" - failed_abs_output.append(f"{reason}") - num_abs_failed = num_abs_failed + 1 - if rel_diff > rel_tol: - rel_diff_check = "FAILED" - reason = f"{quantity}: actual ({rel_diff:0.2e}) > expected ({rel_tol:0.2e})" - failed_rel_output.append(f"{reason}") - num_rel_failed = num_rel_failed + 1 - else: - abs_diff_check = "N/A" - rel_diff_check = "N/A" + # get the output at the last timestep + thermo_step = nthermo_steps - 1 - if verbose == True: - print(f"{thermo[irun]['keywords'][i].ljust(width)} {str(val).rjust(20)} {str(ref).rjust(20)} {abs_diff_check.rjust(20)} {rel_diff_check.rjust(20)}") + # iterate over the fields + for i in range(num_fields): + quantity = thermo[irun]['keywords'][i] + + val = thermo[irun]['data'][thermo_step][i] + ref = thermo_ref[irun]['data'][thermo_step][i] + abs_diff = abs(float(val) - float(ref)) + + if abs(float(ref)) > EPSILON: + rel_diff = abs(float(val) - float(ref))/abs(float(ref)) + else: + rel_diff = abs(float(val) - float(ref))/abs(float(ref)+nugget) + + abs_diff_check = "PASSED" + rel_diff_check = "PASSED" + + if quantity in config['tolerance']: + abs_tol = float(config['tolerance'][quantity]['abs']) + rel_tol = float(config['tolerance'][quantity]['rel']) + num_checks = num_checks + 2 + if abs_diff > abs_tol: + abs_diff_check = "FAILED" + reason = f"Run {irun}: {quantity}: actual ({abs_diff:0.2e}) > expected ({abs_tol:0.2e})" + failed_abs_output.append(f"{reason}") + num_abs_failed = num_abs_failed + 1 + if rel_diff > rel_tol: + rel_diff_check = "FAILED" + reason = f"Run {irun}: {quantity}: actual ({rel_diff:0.2e}) > expected ({rel_tol:0.2e})" + failed_rel_output.append(f"{reason}") + num_rel_failed = num_rel_failed + 1 + else: + # N/A means that tolerances are not defined in the config file + abs_diff_check = "N/A" + rel_diff_check = "N/A" + + if verbose == True and abs_diff_check != "N/A" and rel_diff_check != "N/A": + print(f"{thermo[irun]['keywords'][i].ljust(width)} {str(val).rjust(20)} {str(ref).rjust(20)} {abs_diff_check.rjust(20)} {rel_diff_check.rjust(20)}") if num_abs_failed > 0: print(f"{num_abs_failed} absolute diff checks failed with the specified tolerances.") @@ -409,9 +417,7 @@ def iterate(input_list, config, results, removeAnnotatedInput=False): print(f"- {i}") if num_abs_failed == 0 and num_rel_failed == 0: print(f"All {num_checks} checks passed.") - result.status = "passed" - if verbose == True: - print(" N/A means that tolerances are not defined in the config file.") + result.status = "passed" num_passed = num_passed + 1 results.append(result) @@ -591,7 +597,7 @@ if __name__ == "__main__": #print(f"{result.name}: {result.status}") case = TestCase(name=result.name, classname=result.name) if result.status == "failed": - case.add_failure_info(message="Expected value did not match.") + case.add_failure_info(message="Actual values did not match expected ones.") if result.status == "skipped": case.add_skipped_info(message="Test was skipped.") if result.status == "error": From a1f38b9a7549f4d1b3056dbc324139ec415670ef Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Thu, 8 Feb 2024 11:29:26 -0600 Subject: [PATCH 027/499] Captured output of the test run, reported if the run failed (e.g. missing packages) --- tools/regression-tests/config.yaml | 2 +- tools/regression-tests/run_tests.py | 15 +++++++++------ 2 files changed, 10 insertions(+), 7 deletions(-) diff --git a/tools/regression-tests/config.yaml b/tools/regression-tests/config.yaml index baa392185f..deb0062875 100644 --- a/tools/regression-tests/config.yaml +++ b/tools/regression-tests/config.yaml @@ -1,7 +1,7 @@ --- lmp_binary: "" nprocs: "4" - args: "-cite none -sc none" + args: "-cite none" mpiexec: "mpirun" mpiexec_numproc_flag: "-np" tolerance: diff --git a/tools/regression-tests/run_tests.py b/tools/regression-tests/run_tests.py index c4d1c25299..f3fcf36481 100644 --- a/tools/regression-tests/run_tests.py +++ b/tools/regression-tests/run_tests.py @@ -195,10 +195,12 @@ def execute(lmp_binary, config, input_file_name, generate_ref_yaml=False): cmd_str += lmp_binary + " -in " + input_file_name + " " + config['args'] print(f"Executing: {cmd_str}") p = subprocess.run(cmd_str, shell=True, text=True, capture_output=True) - output = p.stdout.split('\n') + + #output = p.stdout.split('\n') + output = p.stdout # process output to handle failed runs - return cmd_str + return cmd_str, output ''' @@ -323,7 +325,7 @@ def iterate(input_list, config, results, removeAnnotatedInput=False): # lmp.file(input_test) # or more customizable with config.yaml - cmd_str = execute(lmp_binary, config, input_test) + cmd_str, output = execute(lmp_binary, config, input_test) # restore the nprocs value in the configuration config['nprocs'] = saved_nprocs @@ -333,7 +335,8 @@ def iterate(input_list, config, results, removeAnnotatedInput=False): num_runs = len(thermo) if num_runs == 0: - print(f"ERROR: Failed with the running with {input_test}. Check if the run with this input script completed normally:") + print(f"ERROR: Failed with the running with {input_test}. The run terminated with the following output:\n") + print(f"{output}") result.status = "error" results.append(result) continue @@ -461,7 +464,7 @@ if __name__ == "__main__": args = parser.parse_args() lmp_binary = os.path.abspath(args.lmp_binary) - config_file = args.config_file + configFileName = args.config_file output_file = args.output if args.example_folders != "": example_subfolders = args.example_folders.split(';') @@ -605,5 +608,5 @@ if __name__ == "__main__": test_cases.append(case) current_timestamp = datetime.datetime.now() - ts = TestSuite(f"{config_file}", test_cases, timestamp=current_timestamp) + ts = TestSuite(f"{configFileName}", test_cases, timestamp=current_timestamp) TestSuite.to_file(f, [ts], prettyprint=True) \ No newline at end of file From e7f0f9be5a2c8e084a6dcc5d2771afa2d7be64e3 Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Thu, 8 Feb 2024 11:37:49 -0600 Subject: [PATCH 028/499] Added another example of a config file --- tools/regression-tests/config_gpu.yaml | 24 ++++++++++++++++++++++++ 1 file changed, 24 insertions(+) create mode 100644 tools/regression-tests/config_gpu.yaml diff --git a/tools/regression-tests/config_gpu.yaml b/tools/regression-tests/config_gpu.yaml new file mode 100644 index 0000000000..d8c9d63e3b --- /dev/null +++ b/tools/regression-tests/config_gpu.yaml @@ -0,0 +1,24 @@ +--- + lmp_binary: "" + nprocs: "4" + args: "-cite none -sf gpu -pk gpu 0" + mpiexec: "mpirun" + mpiexec_numproc_flag: "-np" + tolerance: + PotEng: + abs: 1e-4 + rel: 1e-7 + TotEng: + abs: 1e-4 + rel: 1e-7 + Press: + abs: 1e-4 + rel: 1e-7 + Temp: + abs: 1e-4 + rel: 1e-7 + E_vdwl: + abs: 1e-3 + rel: 1e-7 + nugget: 1.0 + epsilon: 1e-16 From 9c7b169003f7ac55772b0d6ace6d022c5c1c1b57 Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Mon, 12 Feb 2024 19:43:05 -0600 Subject: [PATCH 029/499] Renamed the log files under examples/bpm --- examples/bpm/impact/brokenDump | 7087 ++++++++--------- ... => log.17Feb2022.bpm.impact.spring.g++.4} | 0 .../log.4May2022.impact.rotational.g++.4 | 219 - ...pour.g++.4 => log.4May2022.bpm.pour.g++.4} | 0 tools/regression-tests/run_tests.py | 13 + 5 files changed, 3186 insertions(+), 4133 deletions(-) rename examples/bpm/impact/{log.17Feb2022.impact.spring.g++.4 => log.17Feb2022.bpm.impact.spring.g++.4} (100%) delete mode 100644 examples/bpm/impact/log.4May2022.impact.rotational.g++.4 rename examples/bpm/pour/{log.4May2022.pour.g++.4 => log.4May2022.bpm.pour.g++.4} (100%) diff --git a/examples/bpm/impact/brokenDump b/examples/bpm/impact/brokenDump index 0a2316cd5e..ef78518c91 100644 --- a/examples/bpm/impact/brokenDump +++ b/examples/bpm/impact/brokenDump @@ -1,3914 +1,3173 @@ -599 1817 5468 -600 1808 1815 -554 1938 5471 -548 5471 5591 -554 1938 5471 -571 5471 5590 -572 5471 5589 -599 1817 5468 -548 5471 5591 -571 5471 5590 -572 5471 5589 -608 1814 1815 -616 1815 1926 -622 5231 5350 -622 1818 1935 -635 1818 1929 -638 5468 5469 -648 1806 1923 -648 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@@ -LAMMPS (4 May 2022) -units lj -dimension 3 -boundary f f f -atom_style bpm/sphere -special_bonds lj 0.0 1.0 1.0 coul 0.0 1.0 1.0 -newton on off -comm_modify vel yes cutoff 2.6 -lattice fcc 1.0 -Lattice spacing in x,y,z = 1.5874011 1.5874011 1.5874011 -region box block -25 15 -22 22 -22 22 -create_box 1 box bond/types 2 extra/bond/per/atom 20 extra/special/per/atom 50 -Created orthogonal box = (-39.685026 -34.922823 -34.922823) to (23.811016 34.922823 34.922823) - 1 by 2 by 2 MPI processor grid - -region disk cylinder x 0.0 0.0 20.0 -0.5 0.5 -create_atoms 1 region disk -Created 7529 atoms - using lattice units in orthogonal box = (-39.685026 -34.922823 -34.922823) to (23.811016 34.922823 34.922823) - create_atoms CPU = 0.002 seconds -group plate region disk -7529 atoms in group plate - -region ball sphere 8.0 0.0 0.0 6.0 -create_atoms 1 region ball -Created 3589 atoms - using lattice units in orthogonal box = (-39.685026 -34.922823 -34.922823) to (23.811016 34.922823 34.922823) - create_atoms CPU = 0.001 seconds -group projectile region ball -3589 atoms in group projectile - -displace_atoms all random 0.1 0.1 0.1 134598738 -Displacing atoms ... - -neighbor 1.0 bin -pair_style gran/hooke/history 1.0 NULL 0.5 NULL 0.1 1 -pair_coeff 1 1 - -fix 1 all nve/bpm/sphere - -create_bonds many plate plate 1 0.0 1.5 -Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule -Neighbor list info ... - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 2 - ghost atom cutoff = 2.6 - binsize = 1, bins = 64 70 70 - 2 neighbor lists, perpetual/occasional/extra = 1 1 0 - (1) command create_bonds, occasional - attributes: full, newton on - pair build: full/bin - stencil: full/bin/3d - bin: standard - (2) pair gran/hooke/history, perpetual - attributes: half, newton on, size, history - pair build: half/size/bin/newton - stencil: half/bin/3d - bin: standard -Added 38559 bonds, new total = 38559 -Finding 1-2 1-3 1-4 neighbors ... - special bond factors lj: 0 1 1 - special bond factors coul: 0 1 1 - 15 = max # of 1-2 neighbors - 101 = max # of special neighbors - special bonds CPU = 0.001 seconds -create_bonds many projectile projectile 2 0.0 1.5 -Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule -WARNING: Bonds are defined but no bond style is set (../force.cpp:192) -WARNING: Likewise 1-2 special neighbor interactions != 1.0 (../force.cpp:194) -Added 21869 bonds, new total = 60428 -Finding 1-2 1-3 1-4 neighbors ... - special bond factors lj: 0 1 1 - special bond factors coul: 0 1 1 - 16 = max # of 1-2 neighbors - 101 = max # of special neighbors - special bonds CPU = 0.002 seconds - -neighbor 0.3 bin -special_bonds lj 0.0 1.0 1.0 coul 1.0 1.0 1.0 - -bond_style bpm/rotational store/local brkbond 100 time id1 id2 -bond_coeff 1 1.0 0.2 0.02 0.02 0.05 0.01 0.01 0.01 0.1 0.2 0.002 0.002 -bond_coeff 2 1.0 0.2 0.02 0.02 0.20 0.04 0.04 0.04 0.1 0.2 0.002 0.002 - -velocity projectile set -0.05 0.0 0.0 -compute nbond all nbond/atom -compute tbond all reduce sum c_nbond - -timestep 0.05 -thermo_style custom step ke pe pxx pyy pzz c_tbond -thermo 100 -thermo_modify lost ignore lost/bond ignore -#dump 1 all custom 100 atomDump id radius x y z c_nbond - -dump 2 all local 100 brokenDump f_brkbond[1] f_brkbond[2] f_brkbond[3] -dump_modify 2 header no - -run 7500 -Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule -Neighbor list info ... - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 1.3 - ghost atom cutoff = 2.6 - binsize = 0.65, bins = 98 108 108 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair gran/hooke/history, perpetual - attributes: half, newton on, size, history - pair build: half/size/bin/newton - stencil: half/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 33.22 | 33.22 | 33.22 Mbytes - Step KinEng PotEng Pxx Pyy Pzz c_tbond - 0 0.00053238861 0 3.8217307e-05 -7.6534847e-14 1.9906102e-13 10.8703 - 100 0.00053238861 0 3.8217307e-05 -4.2831948e-13 5.7428612e-13 10.8703 - 200 0.00053238861 0 3.8217307e-05 -1.4067913e-12 1.4975493e-12 10.8703 - 300 0.00053238861 0 3.8217307e-05 -8.77782e-13 3.8245851e-13 10.8703 - 400 0.00053238861 0 3.8217307e-05 -8.5835238e-13 6.5448014e-13 10.8703 - 500 0.00053093549 0 4.0340893e-05 4.501394e-07 5.3690512e-07 10.8703 - 600 0.00051485902 0 6.6761034e-05 4.6258948e-06 5.2285428e-06 10.869221 - 700 0.00049942978 0 9.5499005e-05 9.3031413e-07 4.5389354e-06 10.85501 - 800 0.00049465262 0 5.6810167e-05 -5.5619903e-06 -1.6010295e-06 10.820651 - 900 0.00048784775 0 1.5747004e-05 2.0522042e-05 2.5481542e-05 10.769563 - 1000 0.00048345699 0 2.1159666e-05 1.2232747e-05 1.4767665e-05 10.730347 - 1100 0.00047945073 0 5.2779833e-05 -2.6136504e-05 -2.7689007e-05 10.703184 - 1200 0.00047512604 0 6.3234312e-05 -1.7082136e-05 -2.9178979e-05 10.686634 - 1300 0.00047401428 0 2.5474717e-05 -7.4782876e-06 -1.9808965e-05 10.678 - 1400 0.00047619121 0 2.5189461e-05 2.9476227e-06 -4.4149511e-06 10.671704 - 1500 0.0004668728 0 5.8798861e-05 -2.6192143e-06 1.0805172e-06 10.666127 - 1600 0.00045088371 0 5.8377694e-05 2.2911269e-06 4.339717e-06 10.66073 - 1700 0.00044275099 0 4.0766018e-05 2.7748031e-05 2.8202527e-05 10.6458 - 1800 0.0004424362 0 3.0460351e-05 2.9690484e-05 3.3464889e-05 10.620615 - 1900 0.00043678957 0 3.809598e-05 2.4448755e-06 1.2651201e-05 10.603166 - 2000 0.00042747562 0 4.2315209e-05 -7.6783024e-06 -3.3357359e-06 10.576003 - 2100 0.0004214344 0 2.6171505e-05 5.5424035e-06 -4.1153085e-06 10.539845 - 2200 0.00041712779 0 3.0796803e-05 1.1362383e-05 7.7103875e-07 10.49937 - 2300 0.00041095769 0 4.141148e-05 1.4142023e-06 -1.0982633e-05 10.471668 - 2400 0.00040883568 0 3.5835323e-05 -1.0216635e-05 -2.3669763e-05 10.45116 - 2500 0.00040762685 0 2.879385e-05 -1.4074395e-05 -1.9314875e-05 10.437309 - 2600 0.00040579873 0 2.771644e-05 -2.316844e-05 -2.2961097e-05 10.422378 - 2700 0.00040340975 0 3.4482945e-05 -3.075929e-05 -2.3321344e-05 10.410505 - 2800 0.00040170914 0 3.1147943e-05 -2.4329639e-05 -1.1787678e-05 10.400792 - 2900 0.00040015113 0 2.3214992e-05 -1.8068374e-05 3.8127871e-06 10.393416 - 3000 0.00040029253 0 2.7275906e-05 -7.0762689e-06 1.3782424e-05 10.385321 - 3100 0.00040037329 0 2.962113e-05 -1.3795312e-06 5.3267315e-06 10.378485 - 3200 0.00040142612 0 2.86096e-05 4.4289601e-06 -3.3950404e-06 10.373988 - 3300 0.00040105092 0 2.5423615e-05 9.5689359e-06 -2.5296344e-06 10.370031 - 3400 0.00039950673 0 2.6405258e-05 9.5776239e-06 -7.3789982e-07 10.364274 - 3500 0.00039715236 0 3.115696e-05 1.0986224e-05 6.6898207e-06 10.360496 - 3600 0.00039446552 0 2.8426837e-05 9.6296098e-06 1.5057875e-05 10.353121 - 3700 0.00039263296 0 2.567768e-05 6.347291e-06 2.4842157e-05 10.346645 - 3800 0.00039061341 0 2.7635193e-05 5.0165135e-06 2.5989901e-05 10.341069 - 3900 0.00038985051 0 2.8639932e-05 1.056365e-05 2.4463803e-05 10.329196 - 4000 0.00038815347 0 2.6613146e-05 2.0316396e-05 2.1434368e-05 10.318043 - 4100 0.00038651302 0 2.4759493e-05 1.9632349e-05 1.3524912e-05 10.311027 - 4200 0.00038565809 0 2.5290845e-05 1.9908233e-05 8.3895516e-06 10.299155 - 4300 0.0003847255 0 2.6461182e-05 1.9385332e-05 5.664874e-06 10.292319 - 4400 0.0003844421 0 2.4464435e-05 1.4675545e-05 6.8223863e-06 10.286203 - 4500 0.0003842788 0 2.3080348e-05 7.1469159e-06 6.8395849e-06 10.278287 - 4600 0.00038365139 0 2.4937615e-05 2.3854793e-06 4.6100509e-06 10.270732 - 4700 0.00038271503 0 2.431281e-05 -3.127707e-06 3.8840673e-07 10.264796 - 4800 0.00038233688 0 2.3727372e-05 -3.9575833e-06 1.5658614e-06 10.25742 - 4900 0.00038223496 0 2.3842519e-05 2.6005447e-06 4.5031882e-06 10.246987 - 5000 0.00038219402 0 2.4705111e-05 8.2018492e-06 4.0121467e-06 10.240511 - 5100 0.00038195153 0 2.5112089e-05 9.1687723e-06 3.3825795e-06 10.236014 - 5200 0.00038170903 0 2.4166312e-05 4.6680528e-06 3.0359762e-06 10.232236 - 5300 0.00038194303 0 2.4293657e-05 3.067111e-06 2.1353614e-06 10.230617 - 5400 0.00038147407 0 2.472142e-05 5.2915485e-06 -1.7472423e-06 10.230098 - 5500 0.00038156894 0 2.4839317e-05 6.6216457e-06 -2.7544087e-06 10.227759 - 5600 0.00038169434 0 2.4600407e-05 3.8679618e-06 1.2622251e-07 10.2256 - 5700 0.00038219734 0 2.4459589e-05 2.0025919e-07 -1.1917672e-08 10.223621 - 5800 0.00038268758 0 2.4768428e-05 8.7913744e-07 -1.4000329e-06 10.222902 - 5900 0.00038300658 0 2.4827866e-05 3.6621944e-06 -2.2178729e-07 10.222182 - 6000 0.00038250316 0 2.4309432e-05 4.3755483e-06 2.2736019e-06 10.221123 - 6100 0.0003821526 0 2.4396115e-05 3.3855804e-06 4.4742551e-06 10.219503 - 6200 0.00038185711 0 2.4795348e-05 1.7569948e-06 4.3229904e-06 10.219503 - 6300 0.00038197679 0 2.4817115e-05 1.237731e-07 3.9285574e-06 10.218604 - 6400 0.00038232311 0 2.4723664e-05 -8.7946112e-07 2.6215619e-06 10.217884 - 6500 0.00038255543 0 2.4821878e-05 -4.8948257e-07 3.9392146e-07 10.217704 - 6600 0.00038251887 0 2.4923895e-05 -1.1107041e-07 -8.3900047e-07 10.217344 - 6700 0.00038177389 0 2.4664007e-05 -6.4474733e-07 -2.1004826e-06 10.218084 - 6800 0.00038096291 0 2.4262293e-05 -1.7159941e-06 -2.8149643e-06 10.218103 - 6900 0.00038090601 0 2.4179172e-05 -2.2622259e-06 -2.1268271e-06 10.217024 - 7000 0.00038088094 0 2.4363443e-05 -2.4652531e-06 -8.209416e-07 10.215944 - 7100 0.00038094624 0 2.5119358e-05 -1.5432706e-06 1.1465135e-06 10.214684 - 7200 0.00038168738 0 2.5565338e-05 -1.4052753e-07 3.3146851e-06 10.212705 - 7300 0.00038200854 0 2.5436565e-05 4.353807e-07 3.3504276e-06 10.212345 - 7400 0.00038187543 0 2.4764819e-05 6.7297502e-07 1.5923471e-06 10.213084 - 7500 0.00038165297 0 2.4015684e-05 7.8657712e-07 1.0138435e-06 10.214742 -Loop time of 32.2292 on 4 procs for 7500 steps with 11111 atoms - -Performance: 1005300.744 tau/day, 232.709 timesteps/s -96.2% CPU use with 4 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.29763 | 0.30464 | 0.31393 | 1.1 | 0.95 -Bond | 25.936 | 26.533 | 27.431 | 11.7 | 82.33 -Neigh | 0.60911 | 0.63557 | 0.66475 | 2.8 | 1.97 -Comm | 1.7247 | 2.7138 | 3.3823 | 40.5 | 8.42 -Output | 0.020408 | 0.020935 | 0.02227 | 0.5 | 0.06 -Modify | 1.8299 | 1.8724 | 1.9325 | 2.9 | 5.81 -Other | | 0.1491 | | | 0.46 - -Nlocal: 2777.75 ave 2887 max 2682 min -Histogram: 1 0 0 0 2 0 0 0 0 1 -Nghost: 1152.5 ave 1189 max 1125 min -Histogram: 1 0 1 0 0 1 0 0 0 1 -Neighs: 11515.5 ave 12520 max 10831 min -Histogram: 1 1 0 0 1 0 0 0 0 1 - -Total # of neighbors = 46062 -Ave neighs/atom = 4.1456215 -Ave special neighs/atom = 10.214742 -Neighbor list builds = 408 -Dangerous builds = 0 -Total wall time: 0:00:32 diff --git a/examples/bpm/pour/log.4May2022.pour.g++.4 b/examples/bpm/pour/log.4May2022.bpm.pour.g++.4 similarity index 100% rename from examples/bpm/pour/log.4May2022.pour.g++.4 rename to examples/bpm/pour/log.4May2022.bpm.pour.g++.4 diff --git a/tools/regression-tests/run_tests.py b/tools/regression-tests/run_tests.py index f3fcf36481..3be0121a06 100644 --- a/tools/regression-tests/run_tests.py +++ b/tools/regression-tests/run_tests.py @@ -508,6 +508,9 @@ if __name__ == "__main__": #example_subfolders.append('../../examples/ASPHERE/ellipsoid') example_subfolders.append('../../examples/ellipse') + if 'CORESHELL' in packages: + example_subfolders.append('../../examples/coreshell') + if 'MOLECULE' in packages: example_subfolders.append('../../examples/micelle') # peptide thermo_style as multi @@ -523,6 +526,10 @@ if __name__ == "__main__": if 'BODY' in packages: example_subfolders.append('../../examples/body') + if 'BPM' in packages: + example_subfolders.append('../../examples/bpm/impact') + example_subfolders.append('../../examples/bpm/pour') + if 'COLLOID' in packages: example_subfolders.append('../../examples/colloid') @@ -532,6 +539,12 @@ if __name__ == "__main__": if 'DIPOLE' in packages: example_subfolders.append('../../examples/dipole') + if 'DPD-BASIC' in packages: + example_subfolders.append('../../examples/PACKAGES/dpd-basic/dpd') + example_subfolders.append('../../examples/PACKAGES/dpd-basic/dpdext') + example_subfolders.append('../../examples/PACKAGES/dpd-basic/dpd_tstat') + example_subfolders.append('../../examples/PACKAGES/dpd-basic/dpdext_tstat') + if 'MANYBODY' in packages: example_subfolders.append('../../examples/tersoff') example_subfolders.append('../../examples/vashishta') From 7d5931def3f693e7090933e174dabb30d146e754 Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Fri, 23 Feb 2024 08:16:55 -0600 Subject: [PATCH 030/499] Added example folders tested --- tools/regression-tests/run_tests.py | 12 ++++++++++++ 1 file changed, 12 insertions(+) diff --git a/tools/regression-tests/run_tests.py b/tools/regression-tests/run_tests.py index 3be0121a06..a95862659e 100644 --- a/tools/regression-tests/run_tests.py +++ b/tools/regression-tests/run_tests.py @@ -502,6 +502,14 @@ if __name__ == "__main__": # if the example folders are not specified from the command-line argument -example-folders if len(example_subfolders) == 0: example_subfolders.append("../../examples/melt") + example_subfolders.append('../../examples/flow') + example_subfolders.append('../../examples/indent') + example_subfolders.append('../../examples/shear') + example_subfolders.append('../../examples/steinhardt') + + # prd log file parsing issue + # neb log file parsing issue + # snap log files obsolete? # append the example subfolders depending on the installed packages if 'ASPHERE' in packages: @@ -533,12 +541,16 @@ if __name__ == "__main__": if 'COLLOID' in packages: example_subfolders.append('../../examples/colloid') + if 'CRACK' in packages: + example_subfolders.append('../../examples/crack') + if 'DIELECTRIC' in packages: example_subfolders.append('../../examples/PACKAGES/dielectric') if 'DIPOLE' in packages: example_subfolders.append('../../examples/dipole') + if 'DPD-BASIC' in packages: example_subfolders.append('../../examples/PACKAGES/dpd-basic/dpd') example_subfolders.append('../../examples/PACKAGES/dpd-basic/dpdext') From 0e706d4dcc99649a3e1f752c8d6c20f029f7345c Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 27 Jun 2024 10:37:31 -0400 Subject: [PATCH 031/499] add support for building the PLUMED package as plugin --- cmake/Modules/Packages/PLUMED.cmake | 10 +- .../PACKAGES/plumed/plugin/CMakeLists.txt | 59 +++++++ .../plumed/plugin/LAMMPSInterfacePlugin.cmake | 1 + examples/PACKAGES/plumed/plugin/PLUMED.cmake | 1 + examples/PACKAGES/plumed/plugin/README.txt | 2 + .../plumed/plugin/lammps-text-logo-wide.bmp | Bin 0 -> 25818 bytes examples/PACKAGES/plumed/plugin/lammps.ico | Bin 0 -> 209266 bytes .../PACKAGES/plumed/plugin/plumedplugin.cpp | 28 +++ .../PACKAGES/plumed/plugin/plumedplugin.nsis | 167 ++++++++++++++++++ 9 files changed, 267 insertions(+), 1 deletion(-) create mode 100644 examples/PACKAGES/plumed/plugin/CMakeLists.txt create mode 120000 examples/PACKAGES/plumed/plugin/LAMMPSInterfacePlugin.cmake create mode 120000 examples/PACKAGES/plumed/plugin/PLUMED.cmake create mode 100644 examples/PACKAGES/plumed/plugin/README.txt create mode 100644 examples/PACKAGES/plumed/plugin/lammps-text-logo-wide.bmp create mode 100644 examples/PACKAGES/plumed/plugin/lammps.ico create mode 100644 examples/PACKAGES/plumed/plugin/plumedplugin.cpp create mode 100644 examples/PACKAGES/plumed/plugin/plumedplugin.nsis diff --git a/cmake/Modules/Packages/PLUMED.cmake b/cmake/Modules/Packages/PLUMED.cmake index 8312589478..b411e5d269 100644 --- a/cmake/Modules/Packages/PLUMED.cmake +++ b/cmake/Modules/Packages/PLUMED.cmake @@ -81,6 +81,9 @@ if((CMAKE_SYSTEM_NAME STREQUAL "Windows") AND (CMAKE_CROSSCOMPILING)) DEPENDS plumed_build COMMENT "Copying Plumed files" ) + if(CMAKE_PROJECT_NAME STREQUAL "lammps") + target_link_libraries(lammps INTERFACE LAMMPS::PLUMED) + endif() else() @@ -155,6 +158,9 @@ else() endif() set_target_properties(LAMMPS::PLUMED PROPERTIES INTERFACE_INCLUDE_DIRECTORIES ${INSTALL_DIR}/include) file(MAKE_DIRECTORY ${INSTALL_DIR}/include) + if(CMAKE_PROJECT_NAME STREQUAL "lammps") + target_link_libraries(lammps PRIVATE LAMMPS::PLUMED) + endif() else() find_package(PkgConfig REQUIRED) pkg_check_modules(PLUMED REQUIRED plumed${PLUMED_SUFFIX}) @@ -169,7 +175,9 @@ else() endif() set_target_properties(LAMMPS::PLUMED PROPERTIES INTERFACE_LINK_LIBRARIES "${PLUMED_LOAD}") set_target_properties(LAMMPS::PLUMED PROPERTIES INTERFACE_INCLUDE_DIRECTORIES "${PLUMED_INCLUDE_DIRS}") + if(CMAKE_PROJECT_NAME STREQUAL "lammps") + target_link_libraries(lammps PUBLIC LAMMPS::PLUMED) + endif() endif() endif() -target_link_libraries(lammps PRIVATE LAMMPS::PLUMED) diff --git a/examples/PACKAGES/plumed/plugin/CMakeLists.txt b/examples/PACKAGES/plumed/plugin/CMakeLists.txt new file mode 100644 index 0000000000..2a8f439c2f --- /dev/null +++ b/examples/PACKAGES/plumed/plugin/CMakeLists.txt @@ -0,0 +1,59 @@ +# -*- CMake -*- build system for plugin examples. +# The is meant to be used as a template for plugins that are +# distributed independent from the LAMMPS package. +########################################## + +cmake_minimum_required(VERSION 3.16) + +project(plumedplugin VERSION 1.0 LANGUAGES CXX) + +set(CMAKE_MODULE_PATH ${CMAKE_CURRENT_SOURCE_DIR}) +include(CheckIncludeFileCXX) +include(LAMMPSInterfacePlugin) +include(PLUMED) + +########################## +# building the plugins + +add_library(plumedplugin MODULE plumedplugin.cpp ${LAMMPS_SOURCE_DIR}/PLUMED/fix_plumed.cpp) +target_link_libraries(plumedplugin PRIVATE LAMMPS::PLUMED) +target_link_libraries(plumedplugin PRIVATE lammps) +target_include_directories(plumedplugin PRIVATE ${LAMMPS_SOURCE_DIR}/PLUMED) +set_target_properties(plumedplugin PROPERTIES PREFIX "" SUFFIX ".so") + +# MacOS seems to need this +if(CMAKE_SYSTEM_NAME STREQUAL Darwin) + set_target_properties(plumedplugin PROPERTIES LINK_FLAGS "-Wl,-undefined,dynamic_lookup") +elseif(CMAKE_SYSTEM_NAME STREQUAL "Windows") +# tell CMake to export all symbols to a .dll on Windows with special case for MinGW cross-compilers + set_target_properties(plumedplugin PROPERTIES WINDOWS_EXPORT_ALL_SYMBOLS TRUE) + if(CMAKE_CROSSCOMPILING) + set_target_properties(plumedplugin PROPERTIES LINK_FLAGS "-Wl,--export-all-symbols") + endif() + + get_lammps_version(${LAMMPS_SOURCE_DIR}/version.h LAMMPS_VERSION) + find_program(MAKENSIS_PATH makensis) + if(MAKENSIS_PATH) + execute_process(COMMAND ${CMAKE_COMMAND} -E copy_if_different ${CMAKE_SOURCE_DIR}/lammps.ico + ${CMAKE_SOURCE_DIR}/lammps-text-logo-wide.bmp ${CMAKE_SOURCE_DIR}/plumedplugin.nsis + ${CMAKE_SOURCE_DIR}/patches ${CMAKE_BINARY_DIR}) + if(BUILD_MPI) + if(USE_MSMPI) + add_custom_target(package ${MAKENSIS_PATH} -V1 -DVERSION=${LAMMPS_VERSION}-MSMPI plumedplugin.nsis + DEPENDS plumedplugin + BYPRODUCTS LAMMPS-PLUMED-plugin-${LAMMPS_VERSION}-MSMPI.exe) + else() + add_custom_target(package ${MAKENSIS_PATH} -V1 -DVERSION=${LAMMPS_VERSION}-MPI plumedplugin.nsis + DEPENDS plumedplugin + BYPRODUCTS LAMMPS-PLUMED-plugin-${LAMMPS_VERSION}-MPI.exe) + endif() + else() + add_custom_target(package ${MAKENSIS_PATH} -V1 -DVERSION=${LAMMPS_VERSION} plumedplugin.nsis + COMMAND ${CMAKE_COMMAND} -E echo ${PWD} + DEPENDS plumedplugin lammps.ico lammps-text-logo-wide.bmp plumedplugin.nsis + BYPRODUCTS LAMMPS-PLUMED-plugin-${LAMMPS_VERSION}.exe) + endif() + endif() +else() + set_target_properties(plumedplugin PROPERTIES LINK_FLAGS "-rdynamic") +endif() diff --git a/examples/PACKAGES/plumed/plugin/LAMMPSInterfacePlugin.cmake b/examples/PACKAGES/plumed/plugin/LAMMPSInterfacePlugin.cmake new file mode 120000 index 0000000000..2ac6d20a54 --- /dev/null +++ b/examples/PACKAGES/plumed/plugin/LAMMPSInterfacePlugin.cmake @@ -0,0 +1 @@ +../../../../cmake/Modules/LAMMPSInterfacePlugin.cmake \ No newline at end of file diff --git a/examples/PACKAGES/plumed/plugin/PLUMED.cmake b/examples/PACKAGES/plumed/plugin/PLUMED.cmake new file mode 120000 index 0000000000..b69e8b04f5 --- /dev/null +++ b/examples/PACKAGES/plumed/plugin/PLUMED.cmake @@ -0,0 +1 @@ +../../../../cmake/Modules/Packages/PLUMED.cmake \ No newline at end of file diff --git a/examples/PACKAGES/plumed/plugin/README.txt b/examples/PACKAGES/plumed/plugin/README.txt new file mode 100644 index 0000000000..2b1971ddbc --- /dev/null +++ b/examples/PACKAGES/plumed/plugin/README.txt @@ -0,0 +1,2 @@ +This folder contains a loader and support files to build the PLUMED package as plugin. +For more information please see: https://docs.lammps.org/Developer_plugins.html diff --git a/examples/PACKAGES/plumed/plugin/lammps-text-logo-wide.bmp b/examples/PACKAGES/plumed/plugin/lammps-text-logo-wide.bmp new file mode 100644 index 0000000000000000000000000000000000000000..b9ec4c35f22ef07acea3256fa80f58b8e9b5f5cc GIT binary patch literal 25818 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zSYz-$+H;{xJU0)#BVOol-t(Eb@4JmP*YBbou`HjN4NamBX7E4WZEQF4#{2(8yAGGj z|M$;01!0MCUHn~*Qy}oy$0@=u=CP}DSgs|7Ok8v2e(*l7zT_kmh^j&;Da{=R(es#SB2Rv$S6 zBlO{Zy>p}UyYO9C-A@k5_D;TUwxE_e%-_bRDY0K%UcWB2U%ZqiE`2=h!q#}!T_2*4 zK7{R`XNJtv5&l|yvJz{-5_^N4tO4C~E|F{6cICI!^U#CoK)EGVscq-FLt8FiC{-4FPxE?bH=nxFBs{p6^~bkhZdRse!-sC>mwg`n}h{XRo_NA2X|c zY50b5`Ptpju*UdaW$fll3G;gRTfu(}KHqhtkB!qNWqi#^s+QW*-uk=x64%0S$$pmj zuMvOGP5^%v>%g7lJygNXZ(+JW==|%|y0Zb_|ND&3X85DPhjyEQ-w(c?S@#|1Ft7iF zU(E2U$dEp9ra$}qy|w=IN*%uMx^K`3-}ztq2mHO2V(Nka?d0i~;o&CM680%=eYX+5 zH2ji`2SfPX6Igq;69?!;?)Cz|25!Q&5B;vdKj15W_UCthYUI&rt0zD9XpWi4 zvwhIpcl^eLSJ!Th@U7>iPMH5{e8YN|hf9Stz}OGbr}>%UxRBrFyH|57^#cQk*z27M cJb# Date: Thu, 27 Jun 2024 18:52:58 -0400 Subject: [PATCH 032/499] silence warnings --- cmake/CMakeLists.txt | 5 +++++ cmake/Modules/Packages/ML-PACE.cmake | 8 +++++++- cmake/Modules/Packages/PLUMED.cmake | 5 +++++ 3 files changed, 17 insertions(+), 1 deletion(-) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index d8b4f0a4f6..217d25e476 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -12,6 +12,11 @@ endif() if(POLICY CMP0075) cmake_policy(SET CMP0075 NEW) endif() +# set policy to silence warnings about requiring execute permission for find_program +# we use OLD because the python-config script for the Fedora MinGW cross-compiler requires it currently +if(POLICY CMP0109) + cmake_policy(SET CMP0109 OLD) +endif() # set policy to silence warnings about timestamps of downloaded files. review occasionally if it may be set to NEW if(POLICY CMP0135) cmake_policy(SET CMP0135 OLD) diff --git a/cmake/Modules/Packages/ML-PACE.cmake b/cmake/Modules/Packages/ML-PACE.cmake index 248b8eea76..8660898138 100644 --- a/cmake/Modules/Packages/ML-PACE.cmake +++ b/cmake/Modules/Packages/ML-PACE.cmake @@ -1,5 +1,11 @@ -set(PACELIB_URL "https://github.com/ICAMS/lammps-user-pace/archive/refs/tags/v.2023.11.25.fix.tar.gz" CACHE STRING "URL for PACE evaluator library sources") +# PACE library support for ML-PACE package +# set policy to silence warnings about timestamps of downloaded files. review occasionally if it may be set to NEW +if(POLICY CMP0135) + cmake_policy(SET CMP0135 OLD) +endif() + +set(PACELIB_URL "https://github.com/ICAMS/lammps-user-pace/archive/refs/tags/v.2023.11.25.fix.tar.gz" CACHE STRING "URL for PACE evaluator library sources") set(PACELIB_MD5 "b45de9a633f42ed65422567e3ce56f9f" CACHE STRING "MD5 checksum of PACE evaluator library tarball") mark_as_advanced(PACELIB_URL) mark_as_advanced(PACELIB_MD5) diff --git a/cmake/Modules/Packages/PLUMED.cmake b/cmake/Modules/Packages/PLUMED.cmake index b411e5d269..595b6824c1 100644 --- a/cmake/Modules/Packages/PLUMED.cmake +++ b/cmake/Modules/Packages/PLUMED.cmake @@ -1,5 +1,10 @@ # Plumed2 support for PLUMED package +# set policy to silence warnings about timestamps of downloaded files. review occasionally if it may be set to NEW +if(POLICY CMP0135) + cmake_policy(SET CMP0135 OLD) +endif() + # for supporting multiple concurrent plumed2 installations for debugging and testing set(PLUMED_SUFFIX "" CACHE STRING "Suffix for Plumed2 library") mark_as_advanced(PLUMED_SUFFIX) From 5014e408c0675a165c364c301c6ea7da0b111aff Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 27 Jun 2024 20:07:52 -0400 Subject: [PATCH 033/499] use correct path to (downloaded) plumed source tree --- examples/PACKAGES/plumed/plugin/CMakeLists.txt | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/examples/PACKAGES/plumed/plugin/CMakeLists.txt b/examples/PACKAGES/plumed/plugin/CMakeLists.txt index 2a8f439c2f..3db479822c 100644 --- a/examples/PACKAGES/plumed/plugin/CMakeLists.txt +++ b/examples/PACKAGES/plumed/plugin/CMakeLists.txt @@ -36,7 +36,7 @@ elseif(CMAKE_SYSTEM_NAME STREQUAL "Windows") if(MAKENSIS_PATH) execute_process(COMMAND ${CMAKE_COMMAND} -E copy_if_different ${CMAKE_SOURCE_DIR}/lammps.ico ${CMAKE_SOURCE_DIR}/lammps-text-logo-wide.bmp ${CMAKE_SOURCE_DIR}/plumedplugin.nsis - ${CMAKE_SOURCE_DIR}/patches ${CMAKE_BINARY_DIR}) + ${PLUMED_LIBDIR}/plumed${PLUMED_SUFFIX}/patches ${CMAKE_BINARY_DIR}) if(BUILD_MPI) if(USE_MSMPI) add_custom_target(package ${MAKENSIS_PATH} -V1 -DVERSION=${LAMMPS_VERSION}-MSMPI plumedplugin.nsis From e75e63c218fbd15a61bcb09faf040ea6da1e5248 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 27 Jun 2024 20:08:15 -0400 Subject: [PATCH 034/499] also package the plumed.exe executable with the plugin --- examples/PACKAGES/plumed/plugin/plumedplugin.nsis | 8 ++++++++ 1 file changed, 8 insertions(+) diff --git a/examples/PACKAGES/plumed/plugin/plumedplugin.nsis b/examples/PACKAGES/plumed/plugin/plumedplugin.nsis index 3fbf0a92e0..9db5a8123a 100644 --- a/examples/PACKAGES/plumed/plugin/plumedplugin.nsis +++ b/examples/PACKAGES/plumed/plugin/plumedplugin.nsis @@ -93,12 +93,15 @@ Section "${PLUMEDPLUGIN}" SecPlumedplugin SetOutPath "$INSTDIR" CreateDirectory "$INSTDIR\patches" + CreateDirectory "$INSTDIR\bin" File lammps.ico File plumedplugin.so SetOutPath "$INSTDIR\patches" File /r patches/* + SetOutPath "$INSTDIR\bin" + File /r *.exe # Register Application and its uninstaller WriteRegStr HKCU "Software\Microsoft\Windows\CurrentVersion\Uninstall\LAMMPS-PLUMED" \ @@ -125,6 +128,8 @@ Section "${PLUMEDPLUGIN}" SecPlumedplugin # update path variables EnVar::SetHKCU + # add plumed executable path + EnVar::AddValue "PATH" "$INSTDIR\bin" # add to LAMMPS plugin search path EnVar::AddValue "LAMMPS_PLUGIN_PATH" "$INSTDIR" # add plumed2 patch files @@ -150,12 +155,15 @@ Section "Uninstall" # update path variables EnVar::SetHKCU + # remove plumed executable path + EnVar::DeleteValue "PATH" "$INSTDIR\bin" # remove entry from LAMMPS plugin search path EnVar::DeleteValue "LAMMPS_PLUGIN_PATH" "$INSTDIR" # remove plumed patch environment EnVar::Delete "PLUMED_ROOT" RMDir /r /REBOOTOK "$INSTDIR\patches" + RMDir /r /REBOOTOK "$INSTDIR\bin" Delete /REBOOTOK "$INSTDIR\plumedplugin.so" Delete /REBOOTOK "$INSTDIR\Uninstall.exe" Delete /REBOOTOK "$INSTDIR\lammps.ico" From 42724fda742b1cd7828626392660c3d8c52b7609 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 27 Jun 2024 20:56:20 -0400 Subject: [PATCH 035/499] note the ability to build ML-PACE and PLUMED as plugins --- doc/src/Build_extras.rst | 10 ++++++++++ doc/src/Developer_plugins.rst | 2 +- doc/src/Packages_details.rst | 7 +++++-- 3 files changed, 16 insertions(+), 3 deletions(-) diff --git a/doc/src/Build_extras.rst b/doc/src/Build_extras.rst index f66238c3c9..f1526d2934 100644 --- a/doc/src/Build_extras.rst +++ b/doc/src/Build_extras.rst @@ -1397,6 +1397,11 @@ in lib/pace or somewhere else, which must be done before building LAMMPS with this package. The code for the library can be found at: `https://github.com/ICAMS/lammps-user-pace/ `_ +Instead of including the ML-PACE package directly into LAMMPS, it +is also possible to skip this step and build the ML-PACE package as +a plugin using the CMake script files in the ``examples/PACKAGE/pace/plugin`` +folder and then load this plugin at runtime with the :doc:`plugin command `. + .. tabs:: .. tab:: CMake build @@ -1561,6 +1566,11 @@ try a different one, switch to a different build system, consider a global PLUMED installation or consider downloading PLUMED during the LAMMPS build. +Instead of including the PLUMED package directly into LAMMPS, it +is also possible to skip this step and build the PLUMED package as +a plugin using the CMake script files in the ``examples/PACKAGE/plumed/plugin`` +folder and then load this plugin at runtime with the :doc:`plugin command `. + .. tabs:: .. tab:: CMake build diff --git a/doc/src/Developer_plugins.rst b/doc/src/Developer_plugins.rst index dd5431507e..4d822130f3 100644 --- a/doc/src/Developer_plugins.rst +++ b/doc/src/Developer_plugins.rst @@ -283,7 +283,7 @@ in the ``examples/kim/plugin`` folder. No changes to the sources of the KIM package themselves are needed; only the plugin interface and loader code needs to be added. This example only supports building with CMake, but is probably a more typical example. To compile you need to run CMake -with -DLAMMPS_SOURCE_DIR=. Other +with ``-DLAMMPS_SOURCE_DIR=``. Other configuration setting are identical to those for compiling LAMMPS. A second example for a plugin from a package is in the diff --git a/doc/src/Packages_details.rst b/doc/src/Packages_details.rst index e759e3bd18..244e104698 100644 --- a/doc/src/Packages_details.rst +++ b/doc/src/Packages_details.rst @@ -1820,7 +1820,8 @@ Aidan Thompson^3, Gabor Csanyi^2, Christoph Ortner^4, Ralf Drautz^1. **Install:** This package has :ref:`specific installation instructions ` on the -:doc:`Build extras ` page. +:doc:`Build extras ` page. This package may also be compiled +as a plugin to avoid licensing conflicts when distributing binaries. **Supporting info:** @@ -2341,7 +2342,9 @@ and Gareth Tribello. **Install:** -This package has :ref:`specific installation instructions ` on the :doc:`Build extras ` page. +This package has :ref:`specific installation instructions ` on the +:doc:`Build extras ` page. This package may also be compiled +as a plugin to avoid licensing conflicts when distributing binaries. **Supporting info:** From 1f7fb7b6f52268bbb4f81d00791a60fde7e4e4bf Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 27 Jun 2024 20:57:35 -0400 Subject: [PATCH 036/499] correct path (again) --- examples/PACKAGES/plumed/plugin/CMakeLists.txt | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/examples/PACKAGES/plumed/plugin/CMakeLists.txt b/examples/PACKAGES/plumed/plugin/CMakeLists.txt index 3db479822c..caadea9405 100644 --- a/examples/PACKAGES/plumed/plugin/CMakeLists.txt +++ b/examples/PACKAGES/plumed/plugin/CMakeLists.txt @@ -36,7 +36,7 @@ elseif(CMAKE_SYSTEM_NAME STREQUAL "Windows") if(MAKENSIS_PATH) execute_process(COMMAND ${CMAKE_COMMAND} -E copy_if_different ${CMAKE_SOURCE_DIR}/lammps.ico ${CMAKE_SOURCE_DIR}/lammps-text-logo-wide.bmp ${CMAKE_SOURCE_DIR}/plumedplugin.nsis - ${PLUMED_LIBDIR}/plumed${PLUMED_SUFFIX}/patches ${CMAKE_BINARY_DIR}) + ${PLUMED_LIBDIR}/patches ${CMAKE_BINARY_DIR}) if(BUILD_MPI) if(USE_MSMPI) add_custom_target(package ${MAKENSIS_PATH} -V1 -DVERSION=${LAMMPS_VERSION}-MSMPI plumedplugin.nsis From 2ad8119282da2caf28de8f2ff066430746dc0d9d Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 27 Jun 2024 21:24:12 -0400 Subject: [PATCH 037/499] do not try to install plumed patches --- examples/PACKAGES/plumed/plugin/CMakeLists.txt | 2 +- examples/PACKAGES/plumed/plugin/plumedplugin.nsis | 3 --- 2 files changed, 1 insertion(+), 4 deletions(-) diff --git a/examples/PACKAGES/plumed/plugin/CMakeLists.txt b/examples/PACKAGES/plumed/plugin/CMakeLists.txt index caadea9405..b14d3e5f9b 100644 --- a/examples/PACKAGES/plumed/plugin/CMakeLists.txt +++ b/examples/PACKAGES/plumed/plugin/CMakeLists.txt @@ -36,7 +36,7 @@ elseif(CMAKE_SYSTEM_NAME STREQUAL "Windows") if(MAKENSIS_PATH) execute_process(COMMAND ${CMAKE_COMMAND} -E copy_if_different ${CMAKE_SOURCE_DIR}/lammps.ico ${CMAKE_SOURCE_DIR}/lammps-text-logo-wide.bmp ${CMAKE_SOURCE_DIR}/plumedplugin.nsis - ${PLUMED_LIBDIR}/patches ${CMAKE_BINARY_DIR}) + ${CMAKE_BINARY_DIR}) if(BUILD_MPI) if(USE_MSMPI) add_custom_target(package ${MAKENSIS_PATH} -V1 -DVERSION=${LAMMPS_VERSION}-MSMPI plumedplugin.nsis diff --git a/examples/PACKAGES/plumed/plugin/plumedplugin.nsis b/examples/PACKAGES/plumed/plugin/plumedplugin.nsis index 9db5a8123a..36b820f465 100644 --- a/examples/PACKAGES/plumed/plugin/plumedplugin.nsis +++ b/examples/PACKAGES/plumed/plugin/plumedplugin.nsis @@ -97,9 +97,6 @@ Section "${PLUMEDPLUGIN}" SecPlumedplugin File lammps.ico File plumedplugin.so - SetOutPath "$INSTDIR\patches" - File /r patches/* - SetOutPath "$INSTDIR\bin" File /r *.exe From 185141bd7d8cc5af2c52e23ee52277cefb0d19ec Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 27 Jun 2024 23:24:20 -0400 Subject: [PATCH 038/499] use faster compression --- examples/PACKAGES/pace/plugin/paceplugin.nsis | 2 +- examples/PACKAGES/plumed/plugin/plumedplugin.nsis | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/examples/PACKAGES/pace/plugin/paceplugin.nsis b/examples/PACKAGES/pace/plugin/paceplugin.nsis index de8d1d8478..0ca96b95a6 100644 --- a/examples/PACKAGES/pace/plugin/paceplugin.nsis +++ b/examples/PACKAGES/pace/plugin/paceplugin.nsis @@ -39,7 +39,7 @@ InstallDir "$LOCALAPPDATA\${PACEPLUGIN}" ShowInstDetails show ShowUninstDetails show -SetCompressor lzma +SetCompressor zlib !define MUI_ABORTWARNING diff --git a/examples/PACKAGES/plumed/plugin/plumedplugin.nsis b/examples/PACKAGES/plumed/plugin/plumedplugin.nsis index 36b820f465..229473ddeb 100644 --- a/examples/PACKAGES/plumed/plugin/plumedplugin.nsis +++ b/examples/PACKAGES/plumed/plugin/plumedplugin.nsis @@ -39,7 +39,7 @@ InstallDir "$LOCALAPPDATA\${PLUMEDPLUGIN}" ShowInstDetails show ShowUninstDetails show -SetCompressor lzma +SetCompressor zlib !define MUI_ABORTWARNING From 4746fe74ed13c66be5493edc26cc241e53a538b6 Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Fri, 5 Jul 2024 09:37:06 -0500 Subject: [PATCH 039/499] Allowed to specify tolerances for individual input scripts, overriding the global values --- tools/regression-tests/config.yaml | 10 ++++++++++ tools/regression-tests/run_tests.py | 24 +++++++++++++++++++----- 2 files changed, 29 insertions(+), 5 deletions(-) diff --git a/tools/regression-tests/config.yaml b/tools/regression-tests/config.yaml index deb0062875..665768a22f 100644 --- a/tools/regression-tests/config.yaml +++ b/tools/regression-tests/config.yaml @@ -20,5 +20,15 @@ E_vdwl: abs: 1e-3 rel: 1e-7 + overrides: + in.rigid.tnr: + Temp: + abs: 1e-3 + rel: 1e-5 + Press: + abs: 1e-2 + rel: 1e-4 nugget: 1.0 epsilon: 1e-16 + + diff --git a/tools/regression-tests/run_tests.py b/tools/regression-tests/run_tests.py index a95862659e..5fec9579d8 100644 --- a/tools/regression-tests/run_tests.py +++ b/tools/regression-tests/run_tests.py @@ -353,7 +353,13 @@ def iterate(input_list, config, results, removeAnnotatedInput=False): if verbose == True: print("Quantities".ljust(width) + "Output".center(width) + "Reference".center(width) + "Abs Diff Check".center(width) + "Rel Diff Check".center(width)) - # arbitrary for now, can iterate through all num_runs + # check if overrides for this input scipt is specified + overrides = {} + if 'overrides' in config: + if input_test in config['overrides']: + overrides = config['overrides'][input_test] + + # iterate through all num_runs num_abs_failed = 0 num_rel_failed = 0 @@ -386,9 +392,17 @@ def iterate(input_list, config, results, removeAnnotatedInput=False): abs_diff_check = "PASSED" rel_diff_check = "PASSED" - if quantity in config['tolerance']: - abs_tol = float(config['tolerance'][quantity]['abs']) - rel_tol = float(config['tolerance'][quantity]['rel']) + if quantity in config['tolerance'] or quantity in overrides: + + if quantity in config['tolerance']: + abs_tol = float(config['tolerance'][quantity]['abs']) + rel_tol = float(config['tolerance'][quantity]['rel']) + + # overrides the global tolerance values if specified + if quantity in overrides: + abs_tol = float(overrides[quantity]['abs']) + rel_tol = float(overrides[quantity]['rel']) + num_checks = num_checks + 2 if abs_diff > abs_tol: abs_diff_check = "FAILED" @@ -403,7 +417,7 @@ def iterate(input_list, config, results, removeAnnotatedInput=False): else: # N/A means that tolerances are not defined in the config file abs_diff_check = "N/A" - rel_diff_check = "N/A" + rel_diff_check = "N/A" if verbose == True and abs_diff_check != "N/A" and rel_diff_check != "N/A": print(f"{thermo[irun]['keywords'][i].ljust(width)} {str(val).rjust(20)} {str(ref).rjust(20)} {abs_diff_check.rjust(20)} {rel_diff_check.rjust(20)}") From c7d729e3d6ce0d54d04f0be155e384023b9cd575 Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Mon, 8 Jul 2024 15:52:49 -0500 Subject: [PATCH 040/499] Allowed to skip a list of input scripts as specified in the config file --- tools/regression-tests/config.yaml | 5 + tools/regression-tests/config_gpu.yaml | 9 + tools/regression-tests/run_tests.py | 600 +++++++++++++------------ 3 files changed, 322 insertions(+), 292 deletions(-) diff --git a/tools/regression-tests/config.yaml b/tools/regression-tests/config.yaml index 665768a22f..941e6190cb 100644 --- a/tools/regression-tests/config.yaml +++ b/tools/regression-tests/config.yaml @@ -28,6 +28,11 @@ Press: abs: 1e-2 rel: 1e-4 + skip: + [ in.rigid.poems3, + in.rigid.poems4 + ] + nugget: 1.0 epsilon: 1e-16 diff --git a/tools/regression-tests/config_gpu.yaml b/tools/regression-tests/config_gpu.yaml index d8c9d63e3b..2ecf6785a0 100644 --- a/tools/regression-tests/config_gpu.yaml +++ b/tools/regression-tests/config_gpu.yaml @@ -20,5 +20,14 @@ E_vdwl: abs: 1e-3 rel: 1e-7 + overrides: + in.rigid.tnr: + Temp: + abs: 1e-3 + rel: 1e-5 + Press: + abs: 1e-2 + rel: 1e-4 + nugget: 1.0 epsilon: 1e-16 diff --git a/tools/regression-tests/run_tests.py b/tools/regression-tests/run_tests.py index 5fec9579d8..5e779c6a4c 100644 --- a/tools/regression-tests/run_tests.py +++ b/tools/regression-tests/run_tests.py @@ -1,5 +1,8 @@ +#!/usr/bin/env python3 ''' -UPDATE: Feb 8, 2024: +pip install numpy pyyaml junit_xml + +UPDATE: July 5, 2024: Launching the LAMMPS binary under testing using a configuration defined in a yaml file (e.g. config.yaml). Comparing the output thermo with that in the existing log file (with the same nprocs) + data in the log files are extracted and converted into yaml data structure @@ -8,8 +11,7 @@ UPDATE: Feb 8, 2024: + launch tests with mpirun with multiple procs + specify what LAMMPS binary version to test (e.g., testing separate builds) + simplify the build configuration (no need to build the Python module) - NOTE: Need to allow to tolerances specified for invidual input scripts, - or each config.yaml is for a set of example folders + + specify tolerances for individual quantities for any input script to override the global values Example usage: 1) Simple use (using the provided tools/regression-tests/config.yaml and the examples/ folder at the top level) @@ -28,7 +30,8 @@ import fnmatch import subprocess from argparse import ArgumentParser -# need "pip install pyyaml numpy" +import logging +# need "pip install numpy pyyaml" import yaml import numpy as np @@ -145,44 +148,44 @@ def extract_data_to_yaml(inputFileName): return thermo ''' - return the list of installed packages + return a tuple of the list of installed packages, OS, GitInfo and compile_flags ''' def get_lammps_build_configuration(lmp_binary): - cmd_str = lmp_binary + " -h" - p = subprocess.run(cmd_str, shell=True, text=True, capture_output=True) - output = p.stdout.split('\n') - packages = "" - reading = False - row = 0 - for l in output: - if l != "": - if l == "Installed packages:": - reading = True - n = row - if "List of individual style options" in l: - reading = False - if reading == True and row > n: - packages += l.strip() + " " + cmd_str = lmp_binary + " -h" + p = subprocess.run(cmd_str, shell=True, text=True, capture_output=True) + output = p.stdout.split('\n') + packages = "" + reading = False + row = 0 + for l in output: + if l != "": + if l == "Installed packages:": + reading = True + n = row + if "List of individual style options" in l: + reading = False + if reading == True and row > n: + packages += l.strip() + " " - if "OS:" in l: - operating_system = l - if "Git info" in l: - GitInfo = l - - row += 1 + if "OS:" in l: + operating_system = l + if "Git info" in l: + GitInfo = l + + row += 1 - packages = packages.strip() + packages = packages.strip() - row = 0 - compile_flags = "" - for l in output: - if l != "": - if "-DLAMMPS" in l: - compile_flags += " " + l.strip() - - row += 1 + row = 0 + compile_flags = "" + for l in output: + if l != "": + if "-DLAMMPS" in l: + compile_flags += " " + l.strip() + + row += 1 - return packages.split(" "), operating_system, GitInfo, compile_flags + return packages.split(" "), operating_system, GitInfo, compile_flags ''' launch LAMMPS using the configuration defined in the dictionary config with an input file @@ -191,16 +194,16 @@ def get_lammps_build_configuration(lmp_binary): - wrap subprocess with try/catch to handle exceptions ''' def execute(lmp_binary, config, input_file_name, generate_ref_yaml=False): - cmd_str = config['mpiexec'] + " " + config['mpiexec_numproc_flag'] + " " + config['nprocs'] + " " - cmd_str += lmp_binary + " -in " + input_file_name + " " + config['args'] - print(f"Executing: {cmd_str}") - p = subprocess.run(cmd_str, shell=True, text=True, capture_output=True) + cmd_str = config['mpiexec'] + " " + config['mpiexec_numproc_flag'] + " " + config['nprocs'] + " " + cmd_str += lmp_binary + " -in " + input_file_name + " " + config['args'] + print(f"Executing: {cmd_str}") + p = subprocess.run(cmd_str, shell=True, text=True, capture_output=True) - #output = p.stdout.split('\n') - output = p.stdout - # process output to handle failed runs + #output = p.stdout.split('\n') + output = p.stdout + # process output to handle failed runs - return cmd_str, output + return cmd_str, output ''' @@ -210,36 +213,36 @@ def execute(lmp_binary, config, input_file_name, generate_ref_yaml=False): ''' def generate_markers(inputFileName, outputFileName): - # read in the script - with open(inputFileName, 'r') as file: - data = file.read() + # read in the script + with open(inputFileName, 'r') as file: + data = file.read() - lines = data.splitlines() - out = [] - for line in lines: - s = line.split() - if len(s) > 0: - if s[0] == "run": - out.append(" #REG:ADD thermo 10") - out.append(" #REG:ADD thermo_style yaml") - out.append(line) + lines = data.splitlines() + out = [] + for line in lines: + s = line.split() + if len(s) > 0: + if s[0] == "run": + out.append(" #REG:ADD thermo 10") + out.append(" #REG:ADD thermo_style yaml") + out.append(line) - # write data to the new script - with open(outputFileName, 'w') as file: - for line in out: - file.write(line + "\n") + # write data to the new script + with open(outputFileName, 'w') as file: + for line in out: + file.write(line + "\n") def has_markers(input): - with open(input) as f: - if '#REG' in f.read(): - return True - return False + with open(input) as f: + if '#REG' in f.read(): + return True + return False ''' - Iterate over a list of input files using the testing configuration - return total number of tests, and the number of tests with failures + Iterate over a list of input files using the given lmp_binary, the testing configuration + return test results, as a list of TestResult instances ''' -def iterate(input_list, config, results, removeAnnotatedInput=False): +def iterate(lmp_binary, input_list, config, results, removeAnnotatedInput=False): EPSILON = np.float64(config['epsilon']) nugget = float(config['nugget']) @@ -253,6 +256,11 @@ def iterate(input_list, config, results, removeAnnotatedInput=False): # iterate over the input scripts for input in input_list: + # skip the input file if listed + if 'skip' in config: + if input in config['skip']: + continue + str_t = "\nRunning " + input + f" ({test_id+1}/{num_tests})" result = TestResult(name=input, output="", time="", status="passed") @@ -323,7 +331,7 @@ def iterate(input_list, config, results, removeAnnotatedInput=False): # using the LAMMPS python module (for single-proc runs) # lmp = lammps() # lmp.file(input_test) - + # or more customizable with config.yaml cmd_str, output = execute(lmp_binary, config, input_test) @@ -335,8 +343,10 @@ def iterate(input_list, config, results, removeAnnotatedInput=False): num_runs = len(thermo) if num_runs == 0: - print(f"ERROR: Failed with the running with {input_test}. The run terminated with the following output:\n") - print(f"{output}") + print(f"ERROR: Failed with {input_test}. Check the log file for the run output.\n") + #print(f"{output}") + logger.info(f"The run terminated with the following output:\n") + logger.info(f"\n{output}") result.status = "error" results.append(result) continue @@ -351,7 +361,8 @@ def iterate(input_list, config, results, removeAnnotatedInput=False): # comparing output vs reference values width = 20 if verbose == True: - print("Quantities".ljust(width) + "Output".center(width) + "Reference".center(width) + "Abs Diff Check".center(width) + "Rel Diff Check".center(width)) + print("Quantities".ljust(width) + "Output".center(width) + "Reference".center(width) + + "Abs Diff Check".center(width) + "Rel Diff Check".center(width)) # check if overrides for this input scipt is specified overrides = {} @@ -378,64 +389,67 @@ def iterate(input_list, config, results, removeAnnotatedInput=False): # iterate over the fields for i in range(num_fields): - quantity = thermo[irun]['keywords'][i] + quantity = thermo[irun]['keywords'][i] - val = thermo[irun]['data'][thermo_step][i] - ref = thermo_ref[irun]['data'][thermo_step][i] - abs_diff = abs(float(val) - float(ref)) + val = thermo[irun]['data'][thermo_step][i] + ref = thermo_ref[irun]['data'][thermo_step][i] + abs_diff = abs(float(val) - float(ref)) - if abs(float(ref)) > EPSILON: - rel_diff = abs(float(val) - float(ref))/abs(float(ref)) - else: - rel_diff = abs(float(val) - float(ref))/abs(float(ref)+nugget) + if abs(float(ref)) > EPSILON: + rel_diff = abs(float(val) - float(ref))/abs(float(ref)) + else: + rel_diff = abs(float(val) - float(ref))/abs(float(ref)+nugget) - abs_diff_check = "PASSED" - rel_diff_check = "PASSED" - - if quantity in config['tolerance'] or quantity in overrides: + abs_diff_check = "PASSED" + rel_diff_check = "PASSED" + + if quantity in config['tolerance'] or quantity in overrides: - if quantity in config['tolerance']: - abs_tol = float(config['tolerance'][quantity]['abs']) - rel_tol = float(config['tolerance'][quantity]['rel']) + if quantity in config['tolerance']: + abs_tol = float(config['tolerance'][quantity]['abs']) + rel_tol = float(config['tolerance'][quantity]['rel']) - # overrides the global tolerance values if specified - if quantity in overrides: - abs_tol = float(overrides[quantity]['abs']) - rel_tol = float(overrides[quantity]['rel']) + # overrides the global tolerance values if specified + if quantity in overrides: + abs_tol = float(overrides[quantity]['abs']) + rel_tol = float(overrides[quantity]['rel']) - num_checks = num_checks + 2 - if abs_diff > abs_tol: - abs_diff_check = "FAILED" - reason = f"Run {irun}: {quantity}: actual ({abs_diff:0.2e}) > expected ({abs_tol:0.2e})" - failed_abs_output.append(f"{reason}") - num_abs_failed = num_abs_failed + 1 - if rel_diff > rel_tol: - rel_diff_check = "FAILED" - reason = f"Run {irun}: {quantity}: actual ({rel_diff:0.2e}) > expected ({rel_tol:0.2e})" - failed_rel_output.append(f"{reason}") - num_rel_failed = num_rel_failed + 1 - else: - # N/A means that tolerances are not defined in the config file - abs_diff_check = "N/A" - rel_diff_check = "N/A" + num_checks = num_checks + 2 + if abs_diff > abs_tol: + abs_diff_check = "FAILED" + reason = f"Run {irun}: {quantity}: actual ({abs_diff:0.2e}) > expected ({abs_tol:0.2e})" + failed_abs_output.append(f"{reason}") + num_abs_failed = num_abs_failed + 1 + if rel_diff > rel_tol: + rel_diff_check = "FAILED" + reason = f"Run {irun}: {quantity}: actual ({rel_diff:0.2e}) > expected ({rel_tol:0.2e})" + failed_rel_output.append(f"{reason}") + num_rel_failed = num_rel_failed + 1 + else: + # N/A means that tolerances are not defined in the config file + abs_diff_check = "N/A" + rel_diff_check = "N/A" - if verbose == True and abs_diff_check != "N/A" and rel_diff_check != "N/A": - print(f"{thermo[irun]['keywords'][i].ljust(width)} {str(val).rjust(20)} {str(ref).rjust(20)} {abs_diff_check.rjust(20)} {rel_diff_check.rjust(20)}") + if verbose == True and abs_diff_check != "N/A" and rel_diff_check != "N/A": + print(f"{thermo[irun]['keywords'][i].ljust(width)} {str(val).rjust(20)} {str(ref).rjust(20)} " + "{abs_diff_check.rjust(20)} {rel_diff_check.rjust(20)}") if num_abs_failed > 0: - print(f"{num_abs_failed} absolute diff checks failed with the specified tolerances.") - result.status = "failed" - for i in failed_abs_output: - print(f"- {i}") + print(f"{num_abs_failed} absolute diff checks failed with the specified tolerances.") + result.status = "failed" + if verbose == True: + for i in failed_abs_output: + print(f"- {i}") if num_rel_failed > 0: - print(f"{num_rel_failed} relative diff checks failed with the specified tolerances.") - result.status = "failed" - for i in failed_rel_output: - print(f"- {i}") + print(f"{num_rel_failed} relative diff checks failed with the specified tolerances.") + result.status = "failed" + if verbose == True: + for i in failed_rel_output: + print(f"- {i}") if num_abs_failed == 0 and num_rel_failed == 0: - print(f"All {num_checks} checks passed.") - result.status = "passed" - num_passed = num_passed + 1 + print(f"All {num_checks} checks passed.") + result.status = "passed" + num_passed = num_passed + 1 results.append(result) @@ -444,8 +458,8 @@ def iterate(input_list, config, results, removeAnnotatedInput=False): # remove the annotated input script if removeAnnotatedInput == True: - cmd_str = "rm " + input_test - os.system(cmd_str) + cmd_str = "rm " + input_test + os.system(cmd_str) return num_passed @@ -455,197 +469,199 @@ def iterate(input_list, config, results, removeAnnotatedInput=False): ''' if __name__ == "__main__": - # default values - lmp_binary = "" - configFileName = "config.yaml" - example_subfolders = [] - genref = False - verbose = False - output_file = "output.xml" + logger = logging.getLogger(__name__) + logging.basicConfig(filename='run.log', level=logging.INFO) - # parse the arguments - parser = ArgumentParser() - parser.add_argument("--lmp-bin", dest="lmp_binary", default="", help="LAMMPS binary") - parser.add_argument("--config-file", dest="config_file", default="config.yaml", - help="Configuration YAML file") - parser.add_argument("--example-folders", dest="example_folders", default="", help="Example subfolders") - parser.add_argument("--gen-ref",dest="genref", action='store_true', default=False, - help="Generating reference data") - parser.add_argument("--verbose",dest="verbose", action='store_true', default=False, - help="Verbose output") - parser.add_argument("--output",dest="output", default="output.xml", help="Output file") + # default values + lmp_binary = "" + configFileName = "config.yaml" + example_subfolders = [] + genref = False + verbose = False + output_file = "output.xml" - args = parser.parse_args() + # parse the arguments + parser = ArgumentParser() + parser.add_argument("--lmp-bin", dest="lmp_binary", default="", help="LAMMPS binary") + parser.add_argument("--config-file", dest="config_file", default="config.yaml", + help="Configuration YAML file") + parser.add_argument("--example-folders", dest="example_folders", default="", help="Example subfolders") + parser.add_argument("--gen-ref",dest="genref", action='store_true', default=False, + help="Generating reference data") + parser.add_argument("--verbose",dest="verbose", action='store_true', default=False, + help="Verbose output") + parser.add_argument("--output",dest="output", default="output.xml", help="Output file") - lmp_binary = os.path.abspath(args.lmp_binary) - configFileName = args.config_file - output_file = args.output - if args.example_folders != "": - example_subfolders = args.example_folders.split(';') - print("Example folders:") - print(example_subfolders) - genref = args.genref - verbose = args.verbose + args = parser.parse_args() - # read in the configuration of the tests - with open(configFileName, 'r') as f: - config = yaml.load(f, Loader=Loader) - absolute_path = os.path.abspath(configFileName) - print(f"Regression tests with settings defined in {absolute_path}") - - # check if lmp_binary is specified in the config yaml - if lmp_binary == "": - if config['lmp_binary'] == "": - print("Needs a valid LAMMPS binary") - quit() - else: - lmp_binary = os.path.abspath(config['lmp_binary']) + lmp_binary = os.path.abspath(args.lmp_binary) + configFileName = args.config_file + output_file = args.output + if args.example_folders != "": + example_subfolders = args.example_folders.split(';') + print("Example folders:") + print(example_subfolders) + genref = args.genref + verbose = args.verbose - # print out the binary info - packages, operating_system, GitInfo, compile_flags = get_lammps_build_configuration(lmp_binary) - print("LAMMPS build info:") - print(f"- {operating_system}") - print(f"- {GitInfo}") - print(f"- Active compile flags: {compile_flags}") - print(f"- List of installed packages: {packages}") + # read in the configuration of the tests + with open(configFileName, 'r') as f: + config = yaml.load(f, Loader=Loader) + absolute_path = os.path.abspath(configFileName) + print(f"Regression tests with settings defined in {absolute_path}") - # Using in place input scripts - inplace_input = True - test_cases = [] + # check if lmp_binary is specified in the config yaml + if lmp_binary == "": + if config['lmp_binary'] == "": + print("Needs a valid LAMMPS binary") + quit() + else: + lmp_binary = os.path.abspath(config['lmp_binary']) - # if the example folders are not specified from the command-line argument -example-folders - if len(example_subfolders) == 0: - example_subfolders.append("../../examples/melt") - example_subfolders.append('../../examples/flow') - example_subfolders.append('../../examples/indent') - example_subfolders.append('../../examples/shear') - example_subfolders.append('../../examples/steinhardt') - - # prd log file parsing issue - # neb log file parsing issue - # snap log files obsolete? - - # append the example subfolders depending on the installed packages - if 'ASPHERE' in packages: - #example_subfolders.append('../../examples/ASPHERE/ellipsoid') - example_subfolders.append('../../examples/ellipse') - - if 'CORESHELL' in packages: - example_subfolders.append('../../examples/coreshell') - - if 'MOLECULE' in packages: - example_subfolders.append('../../examples/micelle') - # peptide thermo_style as multi - #example_subfolders.append('../../examples/peptide') - - if 'GRANULAR' in packages: - example_subfolders.append('../../examples/granular') - example_subfolders.append('../../examples/pour') - - if 'AMOEBA' in packages: - example_subfolders.append('../../examples/amoeba') - - if 'BODY' in packages: - example_subfolders.append('../../examples/body') - - if 'BPM' in packages: - example_subfolders.append('../../examples/bpm/impact') - example_subfolders.append('../../examples/bpm/pour') - - if 'COLLOID' in packages: - example_subfolders.append('../../examples/colloid') - - if 'CRACK' in packages: - example_subfolders.append('../../examples/crack') - - if 'DIELECTRIC' in packages: - example_subfolders.append('../../examples/PACKAGES/dielectric') - - if 'DIPOLE' in packages: - example_subfolders.append('../../examples/dipole') - - - if 'DPD-BASIC' in packages: - example_subfolders.append('../../examples/PACKAGES/dpd-basic/dpd') - example_subfolders.append('../../examples/PACKAGES/dpd-basic/dpdext') - example_subfolders.append('../../examples/PACKAGES/dpd-basic/dpd_tstat') - example_subfolders.append('../../examples/PACKAGES/dpd-basic/dpdext_tstat') - - if 'MANYBODY' in packages: - example_subfolders.append('../../examples/tersoff') - example_subfolders.append('../../examples/vashishta') - example_subfolders.append('../../examples/threebody') - - if 'RIGID' in packages: - example_subfolders.append('../../examples/rigid') - - if 'SRD' in packages: - example_subfolders.append('../../examples/srd') + # print out the binary info + packages, operating_system, GitInfo, compile_flags = get_lammps_build_configuration(lmp_binary) + print("LAMMPS build info:") + print(f"- {operating_system}") + print(f"- {GitInfo}") + print(f"- Active compile flags: {compile_flags}") + print(f"- List of installed packages: {packages}") - all_results = [] - if inplace_input == True: + # Using in place input scripts + inplace_input = True + test_cases = [] - # save current working dir - p = subprocess.run("pwd", shell=True, text=True, capture_output=True) - pwd = p.stdout.split('\n')[0] - pwd = os.path.abspath(pwd) - print("Working directory: " + pwd) + # if the example folders are not specified from the command-line argument -example-folders + if len(example_subfolders) == 0: + example_subfolders.append("../../examples/melt") + example_subfolders.append('../../examples/flow') + example_subfolders.append('../../examples/indent') + example_subfolders.append('../../examples/shear') + example_subfolders.append('../../examples/steinhardt') - # change dir to a folder under examples/, need to use os.chdir() - # TODO: loop through the subfolders under examples/, depending on the installed packages + # prd log file parsing issue + # neb log file parsing issue + # snap log files obsolete? - total_tests = 0 - passed_tests = 0 + # append the example subfolders depending on the installed packages + if 'ASPHERE' in packages: + #example_subfolders.append('../../examples/ASPHERE/ellipsoid') + example_subfolders.append('../../examples/ellipse') - for directory in example_subfolders: + if 'CORESHELL' in packages: + example_subfolders.append('../../examples/coreshell') + if 'MOLECULE' in packages: + example_subfolders.append('../../examples/micelle') + # peptide thermo_style as multi + #example_subfolders.append('../../examples/peptide') + + if 'GRANULAR' in packages: + example_subfolders.append('../../examples/granular') + example_subfolders.append('../../examples/pour') + + if 'AMOEBA' in packages: + example_subfolders.append('../../examples/amoeba') + + if 'BODY' in packages: + example_subfolders.append('../../examples/body') + + if 'BPM' in packages: + example_subfolders.append('../../examples/bpm/impact') + example_subfolders.append('../../examples/bpm/pour') + + if 'COLLOID' in packages: + example_subfolders.append('../../examples/colloid') + + if 'CRACK' in packages: + example_subfolders.append('../../examples/crack') + + if 'DIELECTRIC' in packages: + example_subfolders.append('../../examples/PACKAGES/dielectric') + + if 'DIPOLE' in packages: + example_subfolders.append('../../examples/dipole') + + if 'DPD-BASIC' in packages: + example_subfolders.append('../../examples/PACKAGES/dpd-basic/dpd') + example_subfolders.append('../../examples/PACKAGES/dpd-basic/dpdext') + example_subfolders.append('../../examples/PACKAGES/dpd-basic/dpd_tstat') + example_subfolders.append('../../examples/PACKAGES/dpd-basic/dpdext_tstat') + + if 'MANYBODY' in packages: + example_subfolders.append('../../examples/tersoff') + example_subfolders.append('../../examples/vashishta') + example_subfolders.append('../../examples/threebody') + + if 'RIGID' in packages: + example_subfolders.append('../../examples/rigid') + + if 'SRD' in packages: + example_subfolders.append('../../examples/srd') + + all_results = [] + if inplace_input == True: + + # save current working dir p = subprocess.run("pwd", shell=True, text=True, capture_output=True) - print("\nEntering " + directory) - os.chdir(directory) + pwd = p.stdout.split('\n')[0] + pwd = os.path.abspath(pwd) + print("Working directory: " + pwd) - cmd_str = "ls in.*" - p = subprocess.run(cmd_str, shell=True, text=True, capture_output=True) - input_list = p.stdout.split('\n') - input_list.remove('') + # change dir to a folder under examples/, need to use os.chdir() + # TODO: loop through the subfolders under examples/, depending on the installed packages - print(f"List of input scripts: {input_list}") - total_tests += len(input_list) + total_tests = 0 + passed_tests = 0 - # iterate through the input scripts - results = [] - num_passed = iterate(input_list, config, results) - passed_tests += num_passed + for directory in example_subfolders: - all_results.extend(results) + p = subprocess.run("pwd", shell=True, text=True, capture_output=True) + print("\nEntering " + directory) + os.chdir(directory) - # get back to the working dir - os.chdir(pwd) + cmd_str = "ls in.*" + p = subprocess.run(cmd_str, shell=True, text=True, capture_output=True) + input_list = p.stdout.split('\n') + input_list.remove('') - else: - # or using the input scripts in the working directory -- for debugging purposes - input_list=['in.lj', 'in.rhodo', 'in.eam'] - total_tests = len(input_list) - results = [] - passed_tests = iterate(input_list, config, results) + print(f"List of input scripts: {input_list}") + total_tests += len(input_list) - print("Summary:") - print(f" - {passed_tests} passed / {total_tests} tests") - print(f" - Details are given in {output_file}.") + # iterate through the input scripts + results = [] + num_passed = iterate(lmp_binary, input_list, config, results) + passed_tests += num_passed - # generate a JUnit XML file - with open(output_file, 'w') as f: - test_cases = [] - for result in all_results: - #print(f"{result.name}: {result.status}") - case = TestCase(name=result.name, classname=result.name) - if result.status == "failed": - case.add_failure_info(message="Actual values did not match expected ones.") - if result.status == "skipped": - case.add_skipped_info(message="Test was skipped.") - if result.status == "error": - case.add_skipped_info(message="Test run had errors.") - test_cases.append(case) - - current_timestamp = datetime.datetime.now() - ts = TestSuite(f"{configFileName}", test_cases, timestamp=current_timestamp) - TestSuite.to_file(f, [ts], prettyprint=True) \ No newline at end of file + all_results.extend(results) + + # get back to the working dir + os.chdir(pwd) + + else: + # or using the input scripts in the working directory -- for debugging purposes + input_list=['in.lj', 'in.rhodo', 'in.eam'] + total_tests = len(input_list) + results = [] + passed_tests = iterate(input_list, config, results) + + print("Summary:") + print(f" - {passed_tests} passed / {total_tests} tests") + print(f" - Details are given in {output_file}.") + + # generate a JUnit XML file + with open(output_file, 'w') as f: + test_cases = [] + for result in all_results: + #print(f"{result.name}: {result.status}") + case = TestCase(name=result.name, classname=result.name) + if result.status == "failed": + case.add_failure_info(message="Actual values did not match expected ones.") + if result.status == "skipped": + case.add_skipped_info(message="Test was skipped.") + if result.status == "error": + case.add_skipped_info(message="Test run had errors.") + test_cases.append(case) + + current_timestamp = datetime.datetime.now() + ts = TestSuite(f"{configFileName}", test_cases, timestamp=current_timestamp) + TestSuite.to_file(f, [ts], prettyprint=True) \ No newline at end of file From 0b3de48ef0533945989987bb6f57d9d365458afb Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Mon, 8 Jul 2024 16:32:45 -0500 Subject: [PATCH 041/499] Added the config file for kokkos testing and enabled logging for the output of the failed runs --- tools/regression-tests/config_kokkos.yaml | 33 +++++++++++++++++++++++ 1 file changed, 33 insertions(+) create mode 100644 tools/regression-tests/config_kokkos.yaml diff --git a/tools/regression-tests/config_kokkos.yaml b/tools/regression-tests/config_kokkos.yaml new file mode 100644 index 0000000000..8c94e04071 --- /dev/null +++ b/tools/regression-tests/config_kokkos.yaml @@ -0,0 +1,33 @@ +--- + lmp_binary: "" + nprocs: "4" + args: "-cite none -k on g 1 -sf kk -pk kokkos newton on neigh half" + mpiexec: "mpirun" + mpiexec_numproc_flag: "-np" + tolerance: + PotEng: + abs: 1e-4 + rel: 1e-7 + TotEng: + abs: 1e-4 + rel: 1e-7 + Press: + abs: 1e-4 + rel: 1e-7 + Temp: + abs: 1e-4 + rel: 1e-7 + E_vdwl: + abs: 1e-3 + rel: 1e-7 + overrides: + in.rigid.tnr: + Temp: + abs: 1e-3 + rel: 1e-5 + Press: + abs: 1e-2 + rel: 1e-4 + + nugget: 1.0 + epsilon: 1e-16 From 170c12d5df7c19f5a735fd35de149d171a05a6b9 Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Mon, 8 Jul 2024 17:19:57 -0500 Subject: [PATCH 042/499] Handled error runs where log.lammps is not created (e.g. using more MPI procs than the number of physical CPUs) --- tools/regression-tests/run_tests.py | 91 ++++++++++++++++------------- 1 file changed, 49 insertions(+), 42 deletions(-) diff --git a/tools/regression-tests/run_tests.py b/tools/regression-tests/run_tests.py index 5e779c6a4c..74ec29a4bd 100644 --- a/tools/regression-tests/run_tests.py +++ b/tools/regression-tests/run_tests.py @@ -199,12 +199,7 @@ def execute(lmp_binary, config, input_file_name, generate_ref_yaml=False): print(f"Executing: {cmd_str}") p = subprocess.run(cmd_str, shell=True, text=True, capture_output=True) - #output = p.stdout.split('\n') - output = p.stdout - # process output to handle failed runs - - return cmd_str, output - + return cmd_str, p.stdout, p.stderr, p.returncode ''' attempt to plug in the REG markers before each run command @@ -309,66 +304,71 @@ def iterate(lmp_binary, input_list, config, results, removeAnnotatedInput=False) # then override the setting for this input script saved_nprocs = config['nprocs'] if max_np != int(config['nprocs']): - config['nprocs'] = str(max_np) + config['nprocs'] = str(max_np) if logfile_exist: - thermo_ref = extract_data_to_yaml(thermo_ref_file) - num_runs_ref = len(thermo_ref) - else: - print(f"Cannot find reference log file with {pattern}.") - # try to read in the thermo yaml output from the working directory - thermo_ref_file = 'thermo.' + input + '.yaml' - file_exist = os.path.isfile(thermo_ref_file) - if file_exist == True: - thermo_ref = extract_thermo(thermo_ref_file) + thermo_ref = extract_data_to_yaml(thermo_ref_file) num_runs_ref = len(thermo_ref) - else: - print(f"SKIPPED: {thermo_ref_file} does not exist in the working directory.") - result.status = "skipped" - results.append(result) - continue + else: + print(f"Cannot find reference log file with {pattern}.") + # try to read in the thermo yaml output from the working directory + thermo_ref_file = 'thermo.' + input + '.yaml' + file_exist = os.path.isfile(thermo_ref_file) + if file_exist == True: + thermo_ref = extract_thermo(thermo_ref_file) + num_runs_ref = len(thermo_ref) + else: + print(f"SKIPPED: {thermo_ref_file} does not exist in the working directory.") + result.status = "skipped" + results.append(result) + continue # using the LAMMPS python module (for single-proc runs) # lmp = lammps() # lmp.file(input_test) # or more customizable with config.yaml - cmd_str, output = execute(lmp_binary, config, input_test) + cmd_str, output, error, returncode = execute(lmp_binary, config, input_test) # restore the nprocs value in the configuration config['nprocs'] = saved_nprocs # process thermo output + if returncode != 0: + print(f"ERROR: Failed with {input_test}. Check the log file for the run output.\n") + logger.info(f"\n{error}") + continue + thermo = extract_data_to_yaml("log.lammps") num_runs = len(thermo) if num_runs == 0: - print(f"ERROR: Failed with {input_test}. Check the log file for the run output.\n") - #print(f"{output}") - logger.info(f"The run terminated with the following output:\n") - logger.info(f"\n{output}") - result.status = "error" - results.append(result) - continue + print(f"ERROR: Failed with {input_test}. Check the log file for the run output.\n") + #print(f"{output}") + logger.info(f"The run terminated with the following output:\n") + logger.info(f"\n{output}") + result.status = "error" + results.append(result) + continue print(f"Comparing thermo output from log.lammps with the reference log file {thermo_ref_file}") if num_runs != num_runs_ref: - print(f"ERROR: Number of runs in log.lammps ({num_runs}) is not the same as that in the reference log ({num_runs_ref})") - result.status = "error" - results.append(result) - continue + print(f"ERROR: Number of runs in log.lammps ({num_runs}) is not the same as that in the reference log ({num_runs_ref})") + result.status = "error" + results.append(result) + continue # comparing output vs reference values width = 20 if verbose == True: - print("Quantities".ljust(width) + "Output".center(width) + "Reference".center(width) + + print("Quantities".ljust(width) + "Output".center(width) + "Reference".center(width) + "Abs Diff Check".center(width) + "Rel Diff Check".center(width)) # check if overrides for this input scipt is specified overrides = {} if 'overrides' in config: - if input_test in config['overrides']: - overrides = config['overrides'][input_test] + if input_test in config['overrides']: + overrides = config['overrides'][input_test] # iterate through all num_runs @@ -469,9 +469,6 @@ def iterate(lmp_binary, input_list, config, results, removeAnnotatedInput=False) ''' if __name__ == "__main__": - logger = logging.getLogger(__name__) - logging.basicConfig(filename='run.log', level=logging.INFO) - # default values lmp_binary = "" configFileName = "config.yaml" @@ -479,18 +476,20 @@ if __name__ == "__main__": genref = False verbose = False output_file = "output.xml" + log_file = "run.log" # parse the arguments parser = ArgumentParser() parser.add_argument("--lmp-bin", dest="lmp_binary", default="", help="LAMMPS binary") - parser.add_argument("--config-file", dest="config_file", default="config.yaml", + parser.add_argument("--config-file", dest="config_file", default=configFileName, help="Configuration YAML file") parser.add_argument("--example-folders", dest="example_folders", default="", help="Example subfolders") parser.add_argument("--gen-ref",dest="genref", action='store_true', default=False, help="Generating reference data") parser.add_argument("--verbose",dest="verbose", action='store_true', default=False, help="Verbose output") - parser.add_argument("--output",dest="output", default="output.xml", help="Output file") + parser.add_argument("--output",dest="output", default=output_file, help="Output file") + parser.add_argument("--logfile",dest="logfile", default=log_file, help="Log file") args = parser.parse_args() @@ -503,6 +502,11 @@ if __name__ == "__main__": print(example_subfolders) genref = args.genref verbose = args.verbose + log_file = args.logfile + + # logging + logger = logging.getLogger(__name__) + logging.basicConfig(filename=log_file, level=logging.INFO, filemode="w") # read in the configuration of the tests with open(configFileName, 'r') as f: @@ -530,7 +534,7 @@ if __name__ == "__main__": inplace_input = True test_cases = [] - # if the example folders are not specified from the command-line argument -example-folders + # if the example folders are not specified from the command-line argument --example-folders if len(example_subfolders) == 0: example_subfolders.append("../../examples/melt") example_subfolders.append('../../examples/flow') @@ -595,6 +599,9 @@ if __name__ == "__main__": if 'RIGID' in packages: example_subfolders.append('../../examples/rigid') + if 'SNAP' in packages: + example_subfolders.append('../../examples/snap') + if 'SRD' in packages: example_subfolders.append('../../examples/srd') From a72cffd19849bc706d6dfe2245eab3c25fc890ac Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Tue, 9 Jul 2024 08:22:37 -0500 Subject: [PATCH 043/499] Changed indentation --- tools/regression-tests/run_tests.py | 224 ++++++++++++++-------------- 1 file changed, 114 insertions(+), 110 deletions(-) diff --git a/tools/regression-tests/run_tests.py b/tools/regression-tests/run_tests.py index 74ec29a4bd..ec4b344473 100644 --- a/tools/regression-tests/run_tests.py +++ b/tools/regression-tests/run_tests.py @@ -13,6 +13,9 @@ UPDATE: July 5, 2024: + simplify the build configuration (no need to build the Python module) + specify tolerances for individual quantities for any input script to override the global values + TODO: + + distribute the input list across multiple processes via multiprocessing + Example usage: 1) Simple use (using the provided tools/regression-tests/config.yaml and the examples/ folder at the top level) python3 run_tests.py --lmp-bin=/path/to/lmp_binary @@ -103,48 +106,48 @@ def extract_thermo(yamlFileName): return a YAML data structure as if loaded from a thermo yaml file ''' def extract_data_to_yaml(inputFileName): - with open(inputFileName, 'r') as file: - data = file.read() - lines = data.splitlines() - reading = False - data = [] - docs = "" - for line in lines: - if "Step" in line: - line.strip() - keywords = line.split() - reading = True - docs += "---\n" - docs += str("keywords: [") - for word in enumerate(keywords): - docs += "'" + word[1] + "', " - docs += "]\n" - docs += "data:\n" - if "Loop" in line: + with open(inputFileName, 'r') as file: + data = file.read() + lines = data.splitlines() reading = False - docs += "...\n" + data = [] + docs = "" + for line in lines: + if "Step" in line: + line.strip() + keywords = line.split() + reading = True + docs += "---\n" + docs += str("keywords: [") + for word in enumerate(keywords): + docs += "'" + word[1] + "', " + docs += "]\n" + docs += "data:\n" + if "Loop" in line: + reading = False + docs += "...\n" - if reading == True and "Step" not in line: - if "WARNING" in line: - continue - data = line.split() - docs += " - [" - for field in enumerate(data): - docs += field[1] + ", " - docs += "]\n" + if reading == True and "Step" not in line: + if "WARNING" in line: + continue + data = line.split() + docs += " - [" + for field in enumerate(data): + docs += field[1] + ", " + docs += "]\n" # load the docs into a YAML data struture - #print(docs) + try: - yaml_struct = yaml.load_all(docs, Loader=Loader) - thermo = list(yaml_struct) + yaml_struct = yaml.load_all(docs, Loader=Loader) + thermo = list(yaml_struct) except yaml.YAMLError as exc: - if hasattr(exc, 'problem_mark'): - mark = exc.problem_mark - print(f"Error parsing {inputFileName} at line {mark.line}, column {mark.column+1}.") - else: - print (f"Something went wrong while parsing {inputFileName}.") - print(docs) + if hasattr(exc, 'problem_mark'): + mark = exc.problem_mark + print(f"Error parsing {inputFileName} at line {mark.line}, column {mark.column+1}.") + else: + print (f"Something went wrong while parsing {inputFileName}.") + print(docs) return thermo ''' @@ -157,33 +160,33 @@ def get_lammps_build_configuration(lmp_binary): packages = "" reading = False row = 0 - for l in output: - if l != "": - if l == "Installed packages:": - reading = True - n = row - if "List of individual style options" in l: - reading = False - if reading == True and row > n: - packages += l.strip() + " " + for line in output: + if line != "": + if line == "Installed packages:": + reading = True + n = row + if "List of individual style options" in line: + reading = False + if reading == True and row > n: + packages += line.strip() + " " - if "OS:" in l: - operating_system = l - if "Git info" in l: - GitInfo = l + if "OS:" in line: + operating_system = line + if "Git info" in line: + GitInfo = line - row += 1 + row += 1 packages = packages.strip() row = 0 compile_flags = "" - for l in output: - if l != "": - if "-DLAMMPS" in l: - compile_flags += " " + l.strip() + for line in output: + if line != "": + if "-DLAMMPS" in line: + compile_flags += " " + line.strip() - row += 1 + row += 1 return packages.split(" "), operating_system, GitInfo, compile_flags @@ -253,34 +256,34 @@ def iterate(lmp_binary, input_list, config, results, removeAnnotatedInput=False) # skip the input file if listed if 'skip' in config: - if input in config['skip']: - continue + if input in config['skip']: + continue str_t = "\nRunning " + input + f" ({test_id+1}/{num_tests})" result = TestResult(name=input, output="", time="", status="passed") if using_markers == True: - input_test = 'test.' + input - if os.path.isfile(input) == True: - if has_markers(input): - process_markers(input, input_test) - - else: - print(f"WARNING: {input} does not have REG markers") - input_markers = input + '.markers' - # if the input file with the REG markers does not exist - # attempt to plug in the REG markers before each run command - if os.path.isfile(input_markers) == False: + input_test = 'test.' + input + if os.path.isfile(input) == True: + if has_markers(input): + process_markers(input, input_test) + + else: + print(f"WARNING: {input} does not have REG markers") + input_markers = input + '.markers' + # if the input file with the REG markers does not exist + # attempt to plug in the REG markers before each run command + if os.path.isfile(input_markers) == False: + + cmd_str = "cp " + input + " " + input_markers + os.system(cmd_str) + generate_markers(input, input_markers) + process_markers(input_markers, input_test) - cmd_str = "cp " + input + " " + input_markers - os.system(cmd_str) - generate_markers(input, input_markers) - process_markers(input_markers, input_test) - - str_t = "\nRunning " + input_test + f" ({test_id+1}/{num_tests})" + str_t = "\nRunning " + input_test + f" ({test_id+1}/{num_tests})" else: - input_test = input + input_test = input print(str_t) print(f"-"*len(str_t)) @@ -293,12 +296,12 @@ def iterate(lmp_binary, input_list, config, results, removeAnnotatedInput=False) pattern = f'log.*.{basename}.*' max_np = 1 for file in os.listdir('.'): - if fnmatch.fnmatch(file, pattern): - p = file.rsplit('.', 1) - if max_np < int(p[1]): - max_np = int(p[1]) - logfile_exist = True - thermo_ref_file = file + if fnmatch.fnmatch(file, pattern): + p = file.rsplit('.', 1) + if max_np < int(p[1]): + max_np = int(p[1]) + logfile_exist = True + thermo_ref_file = file # if the maximum number of procs is different from the value in the configuration file # then override the setting for this input script @@ -333,25 +336,25 @@ def iterate(lmp_binary, input_list, config, results, removeAnnotatedInput=False) # restore the nprocs value in the configuration config['nprocs'] = saved_nprocs - # process thermo output + # process error code from the run if returncode != 0: print(f"ERROR: Failed with {input_test}. Check the log file for the run output.\n") logger.info(f"\n{error}") continue + # process thermo output thermo = extract_data_to_yaml("log.lammps") num_runs = len(thermo) if num_runs == 0: print(f"ERROR: Failed with {input_test}. Check the log file for the run output.\n") - #print(f"{output}") logger.info(f"The run terminated with the following output:\n") logger.info(f"\n{output}") result.status = "error" results.append(result) continue - print(f"Comparing thermo output from log.lammps with the reference log file {thermo_ref_file}") + print(f"Comparing thermo output from log.lammps against the reference log file {thermo_ref_file}") if num_runs != num_runs_ref: print(f"ERROR: Number of runs in log.lammps ({num_runs}) is not the same as that in the reference log ({num_runs_ref})") result.status = "error" @@ -606,43 +609,44 @@ if __name__ == "__main__": example_subfolders.append('../../examples/srd') all_results = [] + # default setting if inplace_input == True: - # save current working dir - p = subprocess.run("pwd", shell=True, text=True, capture_output=True) - pwd = p.stdout.split('\n')[0] - pwd = os.path.abspath(pwd) - print("Working directory: " + pwd) + # save current working dir + p = subprocess.run("pwd", shell=True, text=True, capture_output=True) + pwd = p.stdout.split('\n')[0] + pwd = os.path.abspath(pwd) + print("Working directory: " + pwd) - # change dir to a folder under examples/, need to use os.chdir() - # TODO: loop through the subfolders under examples/, depending on the installed packages + # change dir to a folder under examples/, need to use os.chdir() + # TODO: loop through the subfolders under examples/, depending on the installed packages - total_tests = 0 - passed_tests = 0 + total_tests = 0 + passed_tests = 0 - for directory in example_subfolders: + for directory in example_subfolders: - p = subprocess.run("pwd", shell=True, text=True, capture_output=True) - print("\nEntering " + directory) - os.chdir(directory) + p = subprocess.run("pwd", shell=True, text=True, capture_output=True) + print("\nEntering " + directory) + os.chdir(directory) - cmd_str = "ls in.*" - p = subprocess.run(cmd_str, shell=True, text=True, capture_output=True) - input_list = p.stdout.split('\n') - input_list.remove('') + cmd_str = "ls in.*" + p = subprocess.run(cmd_str, shell=True, text=True, capture_output=True) + input_list = p.stdout.split('\n') + input_list.remove('') - print(f"List of input scripts: {input_list}") - total_tests += len(input_list) + print(f"List of input scripts: {input_list}") + total_tests += len(input_list) - # iterate through the input scripts - results = [] - num_passed = iterate(lmp_binary, input_list, config, results) - passed_tests += num_passed + # iterate through the input scripts + results = [] + num_passed = iterate(lmp_binary, input_list, config, results) + passed_tests += num_passed - all_results.extend(results) + all_results.extend(results) - # get back to the working dir - os.chdir(pwd) + # get back to the working dir + os.chdir(pwd) else: # or using the input scripts in the working directory -- for debugging purposes From d875c5bb0febf9f6bbac73a5442cc8da41f12afa Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Tue, 9 Jul 2024 09:02:44 -0500 Subject: [PATCH 044/499] Updated README --- tools/regression-tests/README | 82 ++++++++++++++++++++++++++++++++--- 1 file changed, 75 insertions(+), 7 deletions(-) diff --git a/tools/regression-tests/README b/tools/regression-tests/README index 4eef685940..301ff47b3b 100644 --- a/tools/regression-tests/README +++ b/tools/regression-tests/README @@ -1,10 +1,78 @@ -This is a work in progress for enabling regression tests using in-place example scripts. +The script `run_tests.py` in this folder is used to perform regression tests using in-place example scripts. -Usage: (to be changed) -``` - python3 --lmp-bin=../../build/lmp --config-file=config.yaml -``` +What this single script does is to launch the selected LAMMPS binary using a testing configuration defined in a `.yaml` file (e.g., `config.yaml`) for the set of input scripts inside the given `examples/` subfolders, and compare the output thermo with that in the existing log file with the same number of procs. If there are multiple log files with the same input script (e.g., `log.melt.*.g++.1` and `log.melt.*.g++.4`), the one with highest number of procs is chosen. -will iterative through the input scripts `in.*` in the working folder -using the given LAMMPS binary and the configuration defined in `config.yaml`. +The output includes the number of passed and failed tests and an `output.xml` file in the JUnit XML format for downstream reporting. The output and error of any crashed runs are logged. +A test with an input script is considered passed when the given LAMMPS binary produces thermo output quantities consistent with those in the reference log file within the specified tolerances in the test configuration `.yaml` file. + +With the current features, users can: + + + launch tests with `mpirun` with multiple procs + + specify which LAMMPS binary version to test (e.g., the version with their new code or those from `lammps-testing`) + + specify the examples subfolders (thus the reference log files) seperately (e.g. from other LAMMPS versions or commits) + + specify tolerances for individual quantities for any input script to override the global values + + skip certain input files if not interested, or no reference log file exists + + simplify the main LAMMPS builds, as long as a LAMMPS binary is available + +TODO: + + + distribute the input list across multiple processes via multiprocessing to reduce the runtime + + be able to be invoked from run_tests in the lammps-testing infrastruture + +Example uses: + + 1. Simple use with the provided `tools/regression-tests/config.yaml` and the `examples/` folder at the top level: + + python3 run_tests.py --lmp-bin=/path/to/lmp_binary + + 2. Use a custom testing configuration + + python3 run_tests.py --lmp-bin=/path/to/lmp_binary --config-file=/path/to/config/file/config.yaml + + 3. Specify a list of example folders with a modified configuration (e.g. different tolerances) + + python3 run_tests.py --lmp-bin=/path/to/lmp_binary \ + --example-folders="/path/to/examples/folder1;/path/to/examples/folder2" \ + --config-file=/path/to/config/file/config.yaml + +An example of the test configuration `config.yaml` is given as below. + + --- + lmp_binary: "" + nprocs: "4" + args: "-cite none" + mpiexec: "mpirun" + mpiexec_numproc_flag: "-np" + tolerance: + PotEng: + abs: 1e-4 + rel: 1e-7 + TotEng: + abs: 1e-4 + rel: 1e-7 + Press: + abs: 1e-4 + rel: 1e-7 + Temp: + abs: 1e-4 + rel: 1e-7 + E_vdwl: + abs: 1e-3 + rel: 1e-7 + overrides: + in.rigid.tnr: + Temp: + abs: 1e-3 + rel: 1e-5 + Press: + abs: 1e-2 + rel: 1e-4 + skip: + [ in.rigid.poems3, + in.rigid.poems4, + in.rigid.poems5, + ] + + nugget: 1.0 + epsilon: 1e-16 From 00f214f323e5582aa71a62fc29a34158f6e9ab27 Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Wed, 10 Jul 2024 11:35:23 -0500 Subject: [PATCH 045/499] Added the --dry-run option to print statistics for the LAMMPS build and examples folder only --- tools/regression-tests/run_tests.py | 35 +++++++++++++++++++++++++---- 1 file changed, 31 insertions(+), 4 deletions(-) diff --git a/tools/regression-tests/run_tests.py b/tools/regression-tests/run_tests.py index ec4b344473..fb8f7b2f80 100644 --- a/tools/regression-tests/run_tests.py +++ b/tools/regression-tests/run_tests.py @@ -480,12 +480,15 @@ if __name__ == "__main__": verbose = False output_file = "output.xml" log_file = "run.log" + dry_run = False + example_toplevel = "" # parse the arguments parser = ArgumentParser() parser.add_argument("--lmp-bin", dest="lmp_binary", default="", help="LAMMPS binary") parser.add_argument("--config-file", dest="config_file", default=configFileName, help="Configuration YAML file") + parser.add_argument("--example-top-level", dest="example_toplevel", default="", help="Example top-level") parser.add_argument("--example-folders", dest="example_folders", default="", help="Example subfolders") parser.add_argument("--gen-ref",dest="genref", action='store_true', default=False, help="Generating reference data") @@ -493,12 +496,17 @@ if __name__ == "__main__": help="Verbose output") parser.add_argument("--output",dest="output", default=output_file, help="Output file") parser.add_argument("--logfile",dest="logfile", default=log_file, help="Log file") + parser.add_argument("--dry-run",dest="dry_run", action='store_true', default=False, + help="Only report statistics") args = parser.parse_args() lmp_binary = os.path.abspath(args.lmp_binary) configFileName = args.config_file output_file = args.output + # example_toplevel is where all the examples subfolders reside + if args.example_toplevel != "": + example_toplevel = args.example_toplevel if args.example_folders != "": example_subfolders = args.example_folders.split(';') print("Example folders:") @@ -506,6 +514,7 @@ if __name__ == "__main__": genref = args.genref verbose = args.verbose log_file = args.logfile + dry_run = args.dry_run # logging logger = logging.getLogger(__name__) @@ -531,8 +540,23 @@ if __name__ == "__main__": print(f"- {operating_system}") print(f"- {GitInfo}") print(f"- Active compile flags: {compile_flags}") - print(f"- List of installed packages: {packages}") - + print(f"- List of {len(packages)} installed packages: {packages}") + + num_workers = 4 + folder_list = [] + if len(example_toplevel) != 0: + # getting the + cmd_str = f"find {example_toplevel} -name \"in.*\" " + p = subprocess.run(cmd_str, shell=True, text=True, capture_output=True) + input_list = p.stdout.split('\n') + input_list.remove("") + # find out which folder to cd into to run the input script + for input in input_list: + folder = input.rsplit('/', 1)[0] + folder_list.append(folder) + + print(f"There are {len(input_list)} input scripts in total under the {example_toplevel} folder.") + # Using in place input scripts inplace_input = True test_cases = [] @@ -607,11 +631,14 @@ if __name__ == "__main__": if 'SRD' in packages: example_subfolders.append('../../examples/srd') - + + # if only statistics, not running anything + if dry_run == True: + quit() + all_results = [] # default setting if inplace_input == True: - # save current working dir p = subprocess.run("pwd", shell=True, text=True, capture_output=True) pwd = p.stdout.split('\n')[0] From e0a0c94c6e5cb62719252164303505dc54556c8d Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Thu, 11 Jul 2024 00:04:26 -0500 Subject: [PATCH 046/499] Prepared for multiprocessing, maybe using separate input lists for different run_tests.py is sufficient --- tools/regression-tests/run_tests.py | 67 ++++++++++++++++++++++++++--- 1 file changed, 61 insertions(+), 6 deletions(-) diff --git a/tools/regression-tests/run_tests.py b/tools/regression-tests/run_tests.py index fb8f7b2f80..ae398a5a91 100644 --- a/tools/regression-tests/run_tests.py +++ b/tools/regression-tests/run_tests.py @@ -1,5 +1,6 @@ #!/usr/bin/env python3 ''' + pip install numpy pyyaml junit_xml UPDATE: July 5, 2024: @@ -33,6 +34,8 @@ import fnmatch import subprocess from argparse import ArgumentParser +from multiprocessing import Pool + import logging # need "pip install numpy pyyaml" import yaml @@ -204,6 +207,19 @@ def execute(lmp_binary, config, input_file_name, generate_ref_yaml=False): return cmd_str, p.stdout, p.stderr, p.returncode +''' + split a list into a list of N sublists +''' +def divide_into_N(original_list, N): + size = np.ceil(len(original_list) / N) + b = [] + for i in range(0, N): + start = int(i * size) + end = int(start + size) + l = original_list[start:end] + b.append(l) + return b + ''' attempt to plug in the REG markers before each run command #REG:ADD thermo 10 @@ -239,6 +255,19 @@ def has_markers(input): ''' Iterate over a list of input files using the given lmp_binary, the testing configuration return test results, as a list of TestResult instances + + def func(input1, input2, output): + # do smth + return result + + # args is a list of Ncores tuples, each tuple contains the arguments passed to the function executed by a worker + args = [] + for i in range(num_workers): + args.append((input1, input2, output)) + + with Pool(num_workers) as pool: + results = pool.starmap(func, args) + ''' def iterate(lmp_binary, input_list, config, results, removeAnnotatedInput=False): EPSILON = np.float64(config['epsilon']) @@ -338,7 +367,8 @@ def iterate(lmp_binary, input_list, config, results, removeAnnotatedInput=False) # process error code from the run if returncode != 0: - print(f"ERROR: Failed with {input_test}. Check the log file for the run output.\n") + print(f"ERROR: Failed with {input_test} with return code {returncode}. Check the log file for the run output.\n") + logger.info(f"\n{input_test}:") logger.info(f"\n{error}") continue @@ -482,6 +512,7 @@ if __name__ == "__main__": log_file = "run.log" dry_run = False example_toplevel = "" + num_workers = 4 # parse the arguments parser = ArgumentParser() @@ -490,6 +521,7 @@ if __name__ == "__main__": help="Configuration YAML file") parser.add_argument("--example-top-level", dest="example_toplevel", default="", help="Example top-level") parser.add_argument("--example-folders", dest="example_folders", default="", help="Example subfolders") + parser.add_argument("--num-workers", dest="num_workers", default=1, help="Number of workers") parser.add_argument("--gen-ref",dest="genref", action='store_true', default=False, help="Generating reference data") parser.add_argument("--verbose",dest="verbose", action='store_true', default=False, @@ -504,6 +536,8 @@ if __name__ == "__main__": lmp_binary = os.path.abspath(args.lmp_binary) configFileName = args.config_file output_file = args.output + num_workers = args.num_workers + # example_toplevel is where all the examples subfolders reside if args.example_toplevel != "": example_toplevel = args.example_toplevel @@ -542,7 +576,6 @@ if __name__ == "__main__": print(f"- Active compile flags: {compile_flags}") print(f"- List of {len(packages)} installed packages: {packages}") - num_workers = 4 folder_list = [] if len(example_toplevel) != 0: # getting the @@ -557,12 +590,27 @@ if __name__ == "__main__": print(f"There are {len(input_list)} input scripts in total under the {example_toplevel} folder.") + # divide the list of input scripts into num_workers chunks + sublists = divide_into_N(input_list, num_workers) + + # if only statistics, not running anything + if dry_run == True: + quit() + # Using in place input scripts inplace_input = True test_cases = [] # if the example folders are not specified from the command-line argument --example-folders if len(example_subfolders) == 0: + example_subfolders.append("../../examples/melt") + ''' + for input in sublists[0]: + folder = input.rsplit('/', 1)[0] + folder_list.append(folder) + example_subfolders = folder_list + ''' + ''' example_subfolders.append("../../examples/melt") example_subfolders.append('../../examples/flow') example_subfolders.append('../../examples/indent') @@ -631,10 +679,7 @@ if __name__ == "__main__": if 'SRD' in packages: example_subfolders.append('../../examples/srd') - - # if only statistics, not running anything - if dry_run == True: - quit() + ''' all_results = [] # default setting @@ -648,9 +693,19 @@ if __name__ == "__main__": # change dir to a folder under examples/, need to use os.chdir() # TODO: loop through the subfolders under examples/, depending on the installed packages + + ''' + args = [] + for i in range(num_workers): + args.append((input1, input2, output)) + + with Pool(num_workers) as pool: + results = pool.starmap(func, args) + ''' total_tests = 0 passed_tests = 0 + for directory in example_subfolders: p = subprocess.run("pwd", shell=True, text=True, capture_output=True) From f83b82f04f3716031015fd8693368f14b4f4f8e0 Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Fri, 12 Jul 2024 23:59:17 -0500 Subject: [PATCH 047/499] Handled more cases --- tools/regression-tests/run_tests.py | 51 ++++++++++++++++++++--------- 1 file changed, 35 insertions(+), 16 deletions(-) diff --git a/tools/regression-tests/run_tests.py b/tools/regression-tests/run_tests.py index ae398a5a91..16bf02838c 100644 --- a/tools/regression-tests/run_tests.py +++ b/tools/regression-tests/run_tests.py @@ -29,6 +29,7 @@ UPDATE: July 5, 2024: ''' import os +import sys import datetime import fnmatch import subprocess @@ -115,10 +116,12 @@ def extract_data_to_yaml(inputFileName): reading = False data = [] docs = "" + num_thermo_cols = 0 for line in lines: if "Step" in line: line.strip() keywords = line.split() + num_thermo_cols = len(keywords) reading = True docs += "---\n" docs += str("keywords: [") @@ -129,18 +132,20 @@ def extract_data_to_yaml(inputFileName): if "Loop" in line: reading = False docs += "...\n" - + if reading == True and "Step" not in line: if "WARNING" in line: continue data = line.split() + if len(data) != num_thermo_cols: + continue docs += " - [" for field in enumerate(data): docs += field[1] + ", " docs += "]\n" # load the docs into a YAML data struture - + #print(docs) try: yaml_struct = yaml.load_all(docs, Loader=Loader) thermo = list(yaml_struct) @@ -162,6 +167,8 @@ def get_lammps_build_configuration(lmp_binary): output = p.stdout.split('\n') packages = "" reading = False + operating_system = "" + GitInfo = "" row = 0 for line in output: if line != "": @@ -353,6 +360,7 @@ def iterate(lmp_binary, input_list, config, results, removeAnnotatedInput=False) print(f"SKIPPED: {thermo_ref_file} does not exist in the working directory.") result.status = "skipped" results.append(result) + test_id = test_id + 1 continue # using the LAMMPS python module (for single-proc runs) @@ -366,10 +374,11 @@ def iterate(lmp_binary, input_list, config, results, removeAnnotatedInput=False) config['nprocs'] = saved_nprocs # process error code from the run - if returncode != 0: - print(f"ERROR: Failed with {input_test} with return code {returncode}. Check the log file for the run output.\n") + if os.path.isfile("log.lammps") == False: + print(f"ERROR: No log.lammps generated with {input_test} with return code {returncode}. Check the log file for the run output.\n") logger.info(f"\n{input_test}:") logger.info(f"\n{error}") + test_id = test_id + 1 continue # process thermo output @@ -377,11 +386,16 @@ def iterate(lmp_binary, input_list, config, results, removeAnnotatedInput=False) num_runs = len(thermo) if num_runs == 0: - print(f"ERROR: Failed with {input_test}. Check the log file for the run output.\n") - logger.info(f"The run terminated with the following output:\n") + + logger.info(f"The run terminated with {input_test} gives the following output:\n") logger.info(f"\n{output}") - result.status = "error" + if "Unrecognized" in output: + result.status = "unrecognized command" + else: + result.status = "error" + print(f"ERROR: Failed with {input_test} due to {result.status}. Check the log file for the run output.\n") results.append(result) + test_id = test_id + 1 continue print(f"Comparing thermo output from log.lammps against the reference log file {thermo_ref_file}") @@ -389,6 +403,7 @@ def iterate(lmp_binary, input_list, config, results, removeAnnotatedInput=False) print(f"ERROR: Number of runs in log.lammps ({num_runs}) is not the same as that in the reference log ({num_runs_ref})") result.status = "error" results.append(result) + test_id = test_id + 1 continue # comparing output vs reference values @@ -506,13 +521,15 @@ if __name__ == "__main__": lmp_binary = "" configFileName = "config.yaml" example_subfolders = [] + example_toplevel = "" genref = False verbose = False output_file = "output.xml" log_file = "run.log" dry_run = False - example_toplevel = "" - num_workers = 4 + + # distribute the total number of input scripts over the workers + num_workers = 16 # parse the arguments parser = ArgumentParser() @@ -602,14 +619,15 @@ if __name__ == "__main__": test_cases = [] # if the example folders are not specified from the command-line argument --example-folders + # then use the --example-top-folder if len(example_subfolders) == 0: - example_subfolders.append("../../examples/melt") - ''' + + for input in sublists[0]: folder = input.rsplit('/', 1)[0] folder_list.append(folder) example_subfolders = folder_list - ''' + ''' example_subfolders.append("../../examples/melt") example_subfolders.append('../../examples/flow') @@ -741,6 +759,7 @@ if __name__ == "__main__": print(f" - {passed_tests} passed / {total_tests} tests") print(f" - Details are given in {output_file}.") + # generate a JUnit XML file with open(output_file, 'w') as f: test_cases = [] @@ -748,13 +767,13 @@ if __name__ == "__main__": #print(f"{result.name}: {result.status}") case = TestCase(name=result.name, classname=result.name) if result.status == "failed": - case.add_failure_info(message="Actual values did not match expected ones.") + case.add_failure_info(message="Actual values did not match expected ones.") if result.status == "skipped": - case.add_skipped_info(message="Test was skipped.") + case.add_skipped_info(message="Test was skipped.") if result.status == "error": - case.add_skipped_info(message="Test run had errors.") + case.add_skipped_info(message="Test run had errors.") test_cases.append(case) current_timestamp = datetime.datetime.now() ts = TestSuite(f"{configFileName}", test_cases, timestamp=current_timestamp) - TestSuite.to_file(f, [ts], prettyprint=True) \ No newline at end of file + TestSuite.to_file(f, [ts], prettyprint=True) From 44edc61a00711d0e9c3cb85b21dee57d25bc37cc Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Tue, 16 Jul 2024 13:16:23 -0500 Subject: [PATCH 048/499] Fixed issues with log file names with overlapping patterns (e.g. log.10Jan22.abcfire.* and log.10Jan22.neb.sivac.abcfire.*) --- tools/regression-tests/run_tests.py | 55 ++++++++++++++++++++--------- 1 file changed, 38 insertions(+), 17 deletions(-) diff --git a/tools/regression-tests/run_tests.py b/tools/regression-tests/run_tests.py index 16bf02838c..a9e8e95396 100644 --- a/tools/regression-tests/run_tests.py +++ b/tools/regression-tests/run_tests.py @@ -324,21 +324,26 @@ def iterate(lmp_binary, input_list, config, results, removeAnnotatedInput=False) print(str_t) print(f"-"*len(str_t)) - # check if a log file exists in the current folder: log.[date].basename.[nprocs] - basename = input_test.replace('in.','') + # check if a log file exists in the current folder: log.DDMMMYY.basename.[nprocs] + basename = input_test.replace('in.','') logfile_exist = False # if there are multiple log files for different number of procs, pick the maximum number - pattern = f'log.*.{basename}.*' + max_np = 1 for file in os.listdir('.'): - if fnmatch.fnmatch(file, pattern): + # looks for pattern log.DDMMMYY.basename.[nprocs] + # ignore the first 12 characteris log.DDMMMYY. + file_name_removed_date = file[12:] + pattern = f'{basename}.*' + if fnmatch.fnmatch(file_name_removed_date, pattern): p = file.rsplit('.', 1) if max_np < int(p[1]): max_np = int(p[1]) logfile_exist = True thermo_ref_file = file + # if the maximum number of procs is different from the value in the configuration file # then override the setting for this input script saved_nprocs = config['nprocs'] @@ -349,7 +354,7 @@ def iterate(lmp_binary, input_list, config, results, removeAnnotatedInput=False) thermo_ref = extract_data_to_yaml(thermo_ref_file) num_runs_ref = len(thermo_ref) else: - print(f"Cannot find reference log file with {pattern}.") + logger.info(f"Cannot find reference log file with {pattern}.") # try to read in the thermo yaml output from the working directory thermo_ref_file = 'thermo.' + input + '.yaml' file_exist = os.path.isfile(thermo_ref_file) @@ -357,7 +362,7 @@ def iterate(lmp_binary, input_list, config, results, removeAnnotatedInput=False) thermo_ref = extract_thermo(thermo_ref_file) num_runs_ref = len(thermo_ref) else: - print(f"SKIPPED: {thermo_ref_file} does not exist in the working directory.") + logger.info(f"SKIPPED: {thermo_ref_file} does not exist in the working directory.") result.status = "skipped" results.append(result) test_id = test_id + 1 @@ -375,7 +380,7 @@ def iterate(lmp_binary, input_list, config, results, removeAnnotatedInput=False) # process error code from the run if os.path.isfile("log.lammps") == False: - print(f"ERROR: No log.lammps generated with {input_test} with return code {returncode}. Check the log file for the run output.\n") + logger.info(f"ERROR: No log.lammps generated with {input_test} with return code {returncode}. Check the log file for the run output.\n") logger.info(f"\n{input_test}:") logger.info(f"\n{error}") test_id = test_id + 1 @@ -393,14 +398,14 @@ def iterate(lmp_binary, input_list, config, results, removeAnnotatedInput=False) result.status = "unrecognized command" else: result.status = "error" - print(f"ERROR: Failed with {input_test} due to {result.status}. Check the log file for the run output.\n") + logger.info(f"ERROR: Failed with {input_test} due to {result.status}. Check the log file for the run output.\n") results.append(result) test_id = test_id + 1 continue - print(f"Comparing thermo output from log.lammps against the reference log file {thermo_ref_file}") + logger.info(f"Comparing thermo output from log.lammps against the reference log file {thermo_ref_file}") if num_runs != num_runs_ref: - print(f"ERROR: Number of runs in log.lammps ({num_runs}) is not the same as that in the reference log ({num_runs_ref})") + logger.info(f"ERROR: Number of runs in log.lammps ({num_runs}) is not the same as that in the reference log ({num_runs_ref})") result.status = "error" results.append(result) test_id = test_id + 1 @@ -595,7 +600,7 @@ if __name__ == "__main__": folder_list = [] if len(example_toplevel) != 0: - # getting the + # getting the list of all the input files because there are subfolders (e.g. PACKAGES) under the top level cmd_str = f"find {example_toplevel} -name \"in.*\" " p = subprocess.run(cmd_str, shell=True, text=True, capture_output=True) input_list = p.stdout.split('\n') @@ -604,11 +609,20 @@ if __name__ == "__main__": for input in input_list: folder = input.rsplit('/', 1)[0] folder_list.append(folder) - print(f"There are {len(input_list)} input scripts in total under the {example_toplevel} folder.") - # divide the list of input scripts into num_workers chunks sublists = divide_into_N(input_list, num_workers) + ''' + # getting the list of all the subfolders + cmd_str = f"ls -d {example_toplevel} " + p = subprocess.run(cmd_str, shell=True, text=True, capture_output=True) + folder_list = p.stdout.split('\n') + folder_list.remove("") + print(f"There are {len(folder_list)} subfolders in total under the {example_toplevel} folder.") + + # divide the list of subfolders into num_workers chunks + sublists = divide_into_N(folder_list, num_workers) + ''' # if only statistics, not running anything if dry_run == True: @@ -622,12 +636,19 @@ if __name__ == "__main__": # then use the --example-top-folder if len(example_subfolders) == 0: - + # input file list + folder_list = [] for input in sublists[0]: folder = input.rsplit('/', 1)[0] - folder_list.append(folder) + # unique folders in the list + if folder not in folder_list: + folder_list.append(folder) + example_subfolders = folder_list - + + ''' + example_subfolders = sublists[0] + ''' ''' example_subfolders.append("../../examples/melt") example_subfolders.append('../../examples/flow') @@ -735,7 +756,7 @@ if __name__ == "__main__": input_list = p.stdout.split('\n') input_list.remove('') - print(f"List of input scripts: {input_list}") + print(f"List of {len(input_list)} input scripts: {input_list}") total_tests += len(input_list) # iterate through the input scripts From afa44e931b05ff749e561b1796b3ff324e3ebace Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Tue, 16 Jul 2024 14:46:13 -0500 Subject: [PATCH 049/499] Fixed log file name issues, ignored log files that don't give thermo ouput as normally expected --- tools/regression-tests/config.yaml | 7 +++- tools/regression-tests/run_tests.py | 52 ++++++++++++++++++----------- 2 files changed, 39 insertions(+), 20 deletions(-) diff --git a/tools/regression-tests/config.yaml b/tools/regression-tests/config.yaml index 941e6190cb..e72c98a3fa 100644 --- a/tools/regression-tests/config.yaml +++ b/tools/regression-tests/config.yaml @@ -30,7 +30,12 @@ rel: 1e-4 skip: [ in.rigid.poems3, - in.rigid.poems4 + in.rigid.poems4, + in.rigid.poems5, + in.peptide, + in.voronoi, + in.voronoi.2d, + in.voronoi.data, ] nugget: 1.0 diff --git a/tools/regression-tests/run_tests.py b/tools/regression-tests/run_tests.py index a9e8e95396..d8a87a2e3c 100644 --- a/tools/regression-tests/run_tests.py +++ b/tools/regression-tests/run_tests.py @@ -293,6 +293,8 @@ def iterate(lmp_binary, input_list, config, results, removeAnnotatedInput=False) # skip the input file if listed if 'skip' in config: if input in config['skip']: + logger.info(f"SKIPPED: {input} as specified in the configuration file {configFileName}") + test_id = test_id + 1 continue str_t = "\nRunning " + input + f" ({test_id+1}/{num_tests})" @@ -320,30 +322,34 @@ def iterate(lmp_binary, input_list, config, results, removeAnnotatedInput=False) str_t = "\nRunning " + input_test + f" ({test_id+1}/{num_tests})" else: input_test = input - print(str_t) print(f"-"*len(str_t)) + logger.info(str_t) + logger.info(f"-"*len(str_t)) # check if a log file exists in the current folder: log.DDMMMYY.basename.[nprocs] basename = input_test.replace('in.','') logfile_exist = False # if there are multiple log files for different number of procs, pick the maximum number - + cmd_str = "ls log.*" + p = subprocess.run(cmd_str, shell=True, text=True, capture_output=True) + logfile_list = p.stdout.split('\n') + logfile_list.remove('') + max_np = 1 - for file in os.listdir('.'): - # looks for pattern log.DDMMMYY.basename.[nprocs] - # ignore the first 12 characteris log.DDMMMYY. - file_name_removed_date = file[12:] - pattern = f'{basename}.*' - if fnmatch.fnmatch(file_name_removed_date, pattern): + for file in logfile_list: + # looks for pattern log.{date}.{basename}.g++.{nprocs} + # get the date from the log files + date = file.split('.',2)[1] + pattern = f'log.{date}.{basename}.*' + if fnmatch.fnmatch(file, pattern): p = file.rsplit('.', 1) if max_np < int(p[1]): max_np = int(p[1]) logfile_exist = True thermo_ref_file = file - # if the maximum number of procs is different from the value in the configuration file # then override the setting for this input script saved_nprocs = config['nprocs'] @@ -363,7 +369,7 @@ def iterate(lmp_binary, input_list, config, results, removeAnnotatedInput=False) num_runs_ref = len(thermo_ref) else: logger.info(f"SKIPPED: {thermo_ref_file} does not exist in the working directory.") - result.status = "skipped" + result.status = "skipped due to missing the log file" results.append(result) test_id = test_id + 1 continue @@ -380,7 +386,7 @@ def iterate(lmp_binary, input_list, config, results, removeAnnotatedInput=False) # process error code from the run if os.path.isfile("log.lammps") == False: - logger.info(f"ERROR: No log.lammps generated with {input_test} with return code {returncode}. Check the log file for the run output.\n") + logger.info(f"ERROR: No log.lammps generated with {input_test} with return code {returncode}. Check the {log_file} for the run output.\n") logger.info(f"\n{input_test}:") logger.info(f"\n{error}") test_id = test_id + 1 @@ -398,12 +404,12 @@ def iterate(lmp_binary, input_list, config, results, removeAnnotatedInput=False) result.status = "unrecognized command" else: result.status = "error" - logger.info(f"ERROR: Failed with {input_test} due to {result.status}. Check the log file for the run output.\n") + logger.info(f"ERROR: Failed with {input_test} due to {result.status}.\n") results.append(result) test_id = test_id + 1 - continue + continue - logger.info(f"Comparing thermo output from log.lammps against the reference log file {thermo_ref_file}") + print(f"Comparing thermo output from log.lammps against the reference log file {thermo_ref_file}") if num_runs != num_runs_ref: logger.info(f"ERROR: Number of runs in log.lammps ({num_runs}) is not the same as that in the reference log ({num_runs_ref})") result.status = "error" @@ -506,6 +512,8 @@ def iterate(lmp_binary, input_list, config, results, removeAnnotatedInput=False) results.append(result) + str_t = f"Finished " + input_test + print(str_t) print("-"*(5*width+4)) test_id = test_id + 1 @@ -534,7 +542,7 @@ if __name__ == "__main__": dry_run = False # distribute the total number of input scripts over the workers - num_workers = 16 + num_workers = 1 # parse the arguments parser = ArgumentParser() @@ -565,8 +573,7 @@ if __name__ == "__main__": example_toplevel = args.example_toplevel if args.example_folders != "": example_subfolders = args.example_folders.split(';') - print("Example folders:") - print(example_subfolders) + genref = args.genref verbose = args.verbose log_file = args.logfile @@ -580,7 +587,7 @@ if __name__ == "__main__": with open(configFileName, 'r') as f: config = yaml.load(f, Loader=Loader) absolute_path = os.path.abspath(configFileName) - print(f"Regression tests with settings defined in {absolute_path}") + print(f"Regression tests with settings defined in the configuration file {absolute_path}") # check if lmp_binary is specified in the config yaml if lmp_binary == "": @@ -598,6 +605,13 @@ if __name__ == "__main__": print(f"- Active compile flags: {compile_flags}") print(f"- List of {len(packages)} installed packages: {packages}") + if len(example_subfolders) > 0: + print("- Example folders to test:") + print(example_subfolders) + if example_toplevel != "": + print("- Top-level example folder:") + print(example_toplevel) + folder_list = [] if len(example_toplevel) != 0: # getting the list of all the input files because there are subfolders (e.g. PACKAGES) under the top level @@ -777,7 +791,7 @@ if __name__ == "__main__": passed_tests = iterate(input_list, config, results) print("Summary:") - print(f" - {passed_tests} passed / {total_tests} tests") + print(f" - {passed_tests} numerical tests passed / {total_tests} tests") print(f" - Details are given in {output_file}.") From 3d4074d5743bf9d8d6327a4ec10287aa3c4f9896 Mon Sep 17 00:00:00 2001 From: jtclemm Date: Fri, 19 Jul 2024 13:58:16 -0600 Subject: [PATCH 050/499] Accessor for history, ensure saved bonds processed in update/special/bonds --- src/BPM/fix_update_special_bonds.cpp | 8 ++++++++ src/BPM/fix_update_special_bonds.h | 1 + src/fix_neigh_history.h | 3 +++ 3 files changed, 12 insertions(+) diff --git a/src/BPM/fix_update_special_bonds.cpp b/src/BPM/fix_update_special_bonds.cpp index 1b408d6d4b..fc4f066863 100644 --- a/src/BPM/fix_update_special_bonds.cpp +++ b/src/BPM/fix_update_special_bonds.cpp @@ -244,6 +244,14 @@ void FixUpdateSpecialBonds::pre_force(int /*vflag*/) new_created_pairs.clear(); } + +/* ---------------------------------------------------------------------- */ + +void FixUpdateSpecialBonds::post_run() +{ + pre_exchange(); +} + /* ---------------------------------------------------------------------- */ void FixUpdateSpecialBonds::add_broken_bond(int i, int j) diff --git a/src/BPM/fix_update_special_bonds.h b/src/BPM/fix_update_special_bonds.h index 30d0faeb4b..b244c21a15 100644 --- a/src/BPM/fix_update_special_bonds.h +++ b/src/BPM/fix_update_special_bonds.h @@ -33,6 +33,7 @@ class FixUpdateSpecialBonds : public Fix { void setup(int) override; void pre_exchange() override; void pre_force(int) override; + void post_run() override; void add_broken_bond(int, int); void add_created_bond(int, int); void write_restart(FILE *) override; diff --git a/src/fix_neigh_history.h b/src/fix_neigh_history.h index 628539e0e6..0d5f127de0 100644 --- a/src/fix_neigh_history.h +++ b/src/fix_neigh_history.h @@ -60,6 +60,9 @@ class FixNeighHistory : public Fix { int size_restart(int) override; int maxsize_restart() override; + int get_dnum() const { return dnum; } + int get_maxpartner() const { return maxpartner; } + protected: int newton_pair; // same as force setting int dnum, dnumbytes; // dnum = # of values per neighbor From 051ed898519be43ad5e00b5bd8c354e152f039ac Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Sun, 21 Jul 2024 08:58:34 -0500 Subject: [PATCH 051/499] Reverted the unintentional changes to examples/bpm/impact/brokenDump --- examples/bpm/impact/brokenDump | 7087 ++++++++++++++++++-------------- 1 file changed, 3914 insertions(+), 3173 deletions(-) diff --git a/examples/bpm/impact/brokenDump b/examples/bpm/impact/brokenDump index ef78518c91..0a2316cd5e 100644 --- a/examples/bpm/impact/brokenDump +++ b/examples/bpm/impact/brokenDump @@ -1,3173 +1,3914 @@ -276 5469 5471 -288 1815 1931 -290 1810 1815 -293 1815 1816 -295 5350 5351 -300 1813 1815 -288 1815 1931 -276 5469 5471 -278 5475 5477 -283 5349 5350 -287 5470 5477 -290 5472 5477 -292 5350 5352 -294 5477 5478 -295 5350 5351 -305 1702 1704 -308 1705 5351 -313 1699 1704 -324 1820 5471 -327 1813 1814 -332 1937 1938 -339 5228 5349 -350 1811 1818 -353 1817 5348 -361 1588 1700 -362 1700 5348 -364 1817 5469 -368 1700 5228 -368 1704 1819 -372 1817 5467 -373 5351 5470 -374 1701 1818 -374 1817 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+7102 413 509 +7135 409 502 +7160 414 508 +7161 409 508 +7174 409 503 +7175 409 411 +7177 409 415 +7180 414 509 +7185 409 414 +7194 409 412 +7173 6274 6281 +7231 414 503 +7204 6280 6281 From 9109b4d89ef76dd6ec7e217754821c096ff584fc Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Sun, 21 Jul 2024 09:01:03 -0500 Subject: [PATCH 052/499] Removed input scripts, data files and ref thermo files that were previously used for debugging, keeping only in.lj --- tools/regression-tests/Cu_u3.eam | 305 - tools/regression-tests/data.rhodo | 191072 ----------------- tools/regression-tests/in.eam | 33 - tools/regression-tests/in.lj.test | 31 - tools/regression-tests/in.rhodo | 27 - tools/regression-tests/in.rhodo.test | 27 - tools/regression-tests/run_tests.py | 2 +- tools/regression-tests/thermo.in.eam.yaml | 15 - tools/regression-tests/thermo.in.rhodo.yaml | 15 - 9 files changed, 1 insertion(+), 191526 deletions(-) delete mode 100644 tools/regression-tests/Cu_u3.eam delete mode 100644 tools/regression-tests/data.rhodo delete mode 100644 tools/regression-tests/in.eam delete mode 100644 tools/regression-tests/in.lj.test delete mode 100644 tools/regression-tests/in.rhodo delete mode 100644 tools/regression-tests/in.rhodo.test delete mode 100644 tools/regression-tests/thermo.in.eam.yaml delete mode 100644 tools/regression-tests/thermo.in.rhodo.yaml diff --git a/tools/regression-tests/Cu_u3.eam b/tools/regression-tests/Cu_u3.eam deleted file mode 100644 index dcb77844a1..0000000000 --- a/tools/regression-tests/Cu_u3.eam +++ /dev/null @@ -1,305 +0,0 @@ -DATE: 2007-06-11 CONTRIBUTOR: Stephen Foiles, foiles@sandia.gov CITATION: Foiles et al, Phys Rev B, 33, 7983 (1986) COMMENT: Cu functions (universal 3), SM Foiles et al, PRB, 33, 7983 (1986) - 29 63.550 3.6150 FCC - 500 5.0100200400801306e-04 500 1.0000000000000009e-02 4.9499999999999886e+00 - 0. -3.1561636903424350e-01 -5.2324876182494506e-01 -6.9740831416804383e-01 -8.5202525457518519e-01 - -9.9329216586042435e-01 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dihedrals -1034 impropers - -68 atom types -115 bond types -243 angle types -453 dihedral types -19 improper types - --27.5 27.5 xlo xhi --38.5 38.5 ylo yhi --36.3646 36.3615 zlo zhi - -Masses - -1 1.008 -2 1.008 -3 1.008 -4 1.008 -5 1.008 -6 1.008 -7 1.008 -8 1.008 -9 1.008 -10 12.011 -11 12.011 -12 12.011 -13 12.011 -14 12.011 -15 12.011 -16 12.011 -17 12.011 -18 12.011 -19 12.011 -20 12.011 -21 12.011 -22 12.011 -23 14.007 -24 14.007 -25 14.007 -26 14.007 -27 14.007 -28 14.007 -29 14.007 -30 15.999 -31 15.999 -32 15.999 -33 15.9994 -34 32.06 -35 32.06 -36 1.008 -37 1.008 -38 1.008 -39 1.008 -40 1.008 -41 12.011 -42 12.011 -43 12.011 -44 12.011 -45 12.011 -46 12.011 -47 14.007 -48 15.9994 -49 15.9994 -50 15.9994 -51 30.974 -52 35.45 -53 22.9898 -54 1.008 -55 1.008 -56 1.008 -57 14.007 -58 12.011 -59 12.011 -60 12.011 -61 12.011 -62 12.011 -63 12.011 -64 12.011 -65 12.011 -66 12.011 -67 12.011 -68 12.011 - -Pair Coeffs - -1 0.046 0.400014 0.046 0.400014 -2 0.046 0.400014 0.046 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-77 41 118.22 0 0 -78 95 118.36 0 0 -79 45.8 123.28 0 0 -80 95 127.21 0 0 -81 41 116.39 0 0 -82 95 125.99 0 0 -83 41 117 0 0 -84 41 118.22 0 0 -85 95 118.23 0 0 -86 45.8 118.28 0 0 -87 41 117 0 0 -88 95 125.86 0 0 -89 70 117.07 0 0 -90 49.3 107.5 0 0 -91 45.8 123.45 0 0 -92 50 118.41 0 0 -93 70 123.78 0 0 -94 50 117.07 0 0 -95 50 124.72 0 0 -96 58 118.1 0 0 -97 60 122.55 0 0 -98 45.8 122.4 0 0 -99 51.8 115.15 0 0 -100 49.3 107.5 0 0 -101 49.3 107.5 0 0 -102 45.8 123.06 0 0 -103 45.8 123.06 0 0 -104 95 124.43 0 0 -105 41 117.78 0 0 -106 51.8 110.25 0 0 -107 51.8 110.25 0 0 -108 45.8 115.04 0 0 -109 95 126.46 0 0 -110 41 116.77 0 0 -111 41 117.78 0 0 -112 45.8 118.37 0 0 -113 41 116.39 0 0 -114 41 116.77 0 0 -115 49.3 107.5 0 0 -116 20 112.5 0 0 -117 80 116.5 0 0 -118 80 121 0 0 -119 40 118 50 2.388 -120 53.35 111 8 2.561 -121 53.35 108.5 8 2.561 -122 34.5 110.1 22.53 2.179 -123 35 111 0 0 -124 70 113.5 0 0 -125 75.7 110.1 0 0 -126 58.35 113.5 11.16 2.561 -127 58.35 113.5 11.16 2.561 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0 0 0 -23662 1913 4 0.417 -18.6176 10.0282 -27.8477 0 0 0 -23663 1914 33 -0.834 -15.17 -3.9644 28.4533 0 0 0 -23664 1914 4 0.417 -15.7841 -4.41575 29.0323 0 0 0 -23665 1914 4 0.417 -15.2181 -3.04663 28.7209 0 0 0 -23666 1915 33 -0.834 21.4214 19.7174 27.284 0 0 0 -23667 1915 4 0.417 21.2849 20.4531 27.8809 0 0 0 -23668 1915 4 0.417 21.5619 18.965 27.8588 0 0 0 -23669 1916 33 -0.834 20.1754 -7.9736 -23.2542 0 0 0 -23670 1916 4 0.417 19.3427 -8.40851 -23.0709 0 0 0 -23671 1916 4 0.417 20.8374 -8.55601 -22.8817 0 0 0 -23672 1917 33 -0.834 -19.4144 24.2297 -26.0885 0 0 0 -23673 1917 4 0.417 -18.741 24.8394 -25.7868 0 0 0 -23674 1917 4 0.417 -19.9431 24.7402 -26.7017 0 0 0 -23675 1918 33 -0.834 -10.9026 26.2752 32.9344 0 0 0 -23676 1918 4 0.417 -11.3197 27.1298 33.0439 0 0 0 -23677 1918 4 0.417 -11.058 25.8243 33.7643 0 0 0 -23678 1919 33 -0.834 -17.2862 -0.597514 -25.8651 0 0 0 -23679 1919 4 0.417 -16.6215 -1.27039 -25.718 0 0 0 -23680 1919 4 0.417 -16.8199 0.230157 -25.7479 0 0 0 -23681 1920 33 -0.834 20.7481 2.1815 22.4972 0 0 0 -23682 1920 4 0.417 20.3596 1.51054 21.9359 0 0 0 -23683 1920 4 0.417 20.4606 3.01046 22.1146 0 0 0 -23684 1921 33 -0.834 -16.6429 -24.6754 24.4508 0 0 0 -23685 1921 4 0.417 -16.787 -25.3705 25.0928 0 0 0 -23686 1921 4 0.417 -17.4693 -24.1927 24.4302 0 0 0 -23687 1922 33 -0.834 -22.6049 -25.83 -16.6958 0 0 0 -23688 1922 4 0.417 -22.7538 -26.0297 -15.7716 0 0 0 -23689 1922 4 0.417 -21.8681 -26.3874 -16.9461 0 0 0 -23690 1923 33 -0.834 0.458589 -34.9788 -33.7525 0 0 1 -23691 1923 4 0.417 0.626521 -35.9146 -33.6417 0 0 1 -23692 1923 4 0.417 1.27727 -34.6279 -34.103 0 0 1 -23693 1924 33 -0.834 -4.37876 3.58464 23.0227 0 0 0 -23694 1924 4 0.417 -3.92291 2.80514 22.7052 0 0 0 -23695 1924 4 0.417 -4.38322 3.48881 23.9751 0 0 0 -23696 1925 33 -0.834 11.1085 -22.8037 26.7146 0 0 0 -23697 1925 4 0.417 11.5671 -22.3731 27.436 0 0 0 -23698 1925 4 0.417 10.2082 -22.899 27.0255 0 0 0 -23699 1926 33 -0.834 -18.3741 -5.79292 28.2716 0 0 0 -23700 1926 4 0.417 -19.094 -6.03999 28.8521 0 0 0 -23701 1926 4 0.417 -18.554 -6.25843 27.4548 0 0 0 -23702 1927 33 -0.834 18.6229 -14.5273 35.8531 0 0 -1 -23703 1927 4 0.417 18.7722 -13.6675 35.4599 0 0 -1 -23704 1927 4 0.417 19.2251 -15.1104 35.391 0 0 -1 -23705 1928 33 -0.834 17.1382 27.9401 24.7307 0 0 0 -23706 1928 4 0.417 17.5253 28.1989 25.567 0 0 0 -23707 1928 4 0.417 17.8653 27.5611 24.2368 0 0 0 -23708 1929 33 -0.834 -23.4539 -11.2669 29.1762 0 0 0 -23709 1929 4 0.417 -22.5342 -11.3232 28.9168 0 0 0 -23710 1929 4 0.417 -23.8877 -10.8483 28.4327 0 0 0 -23711 1930 33 -0.834 22.0857 -15.0564 30.4237 0 0 0 -23712 1930 4 0.417 21.3713 -15.6073 30.7436 0 0 0 -23713 1930 4 0.417 22.7645 -15.6755 30.155 0 0 0 -23714 1931 33 -0.834 -5.45657 22.1423 23.8531 0 0 0 -23715 1931 4 0.417 -4.58866 21.8499 24.1315 0 0 0 -23716 1931 4 0.417 -5.38491 23.0956 23.8057 0 0 0 -23717 1932 33 -0.834 -5.22689 -26.1325 -24.2897 0 0 0 -23718 1932 4 0.417 -4.76553 -26.3464 -23.4788 0 0 0 -23719 1932 4 0.417 -5.52864 -26.9771 -24.6241 0 0 0 -23720 1933 33 -0.834 -10.4403 -26.3058 30.3174 0 0 0 -23721 1933 4 0.417 -10.5965 -27.1115 29.8247 0 0 0 -23722 1933 4 0.417 -10.0077 -25.723 29.6933 0 0 0 -23723 1934 33 -0.834 18.7843 -30.5436 -18.6188 0 0 0 -23724 1934 4 0.417 19.6474 -30.6852 -19.0076 0 0 0 -23725 1934 4 0.417 18.9644 -30.3485 -17.6991 0 0 0 -23726 1935 33 -0.834 -9.68196 -31.9926 35.3826 0 0 -1 -23727 1935 4 0.417 -8.78581 -31.6731 35.4878 0 0 -1 -23728 1935 4 0.417 -10.0097 -31.5371 34.6071 0 0 -1 -23729 1936 33 -0.834 19.6829 1.01808 25.9622 0 0 0 -23730 1936 4 0.417 20.1864 0.75149 26.7314 0 0 0 -23731 1936 4 0.417 18.9873 1.57496 26.3118 0 0 0 -23732 1937 33 -0.834 24.1053 -31.076 10.6828 0 0 0 -23733 1937 4 0.417 24.5917 -30.4637 11.2348 0 0 0 -23734 1937 4 0.417 23.301 -30.6087 10.457 0 0 0 -23735 1938 33 -0.834 3.81832 12.2173 31.1845 0 0 0 -23736 1938 4 0.417 4.7344 11.9462 31.2438 0 0 0 -23737 1938 4 0.417 3.79799 13.0845 31.5892 0 0 0 -23738 1939 33 -0.834 -21.3332 3.00002 26.6426 0 0 0 -23739 1939 4 0.417 -21.641 3.87752 26.4157 0 0 0 -23740 1939 4 0.417 -20.9556 3.09668 27.5168 0 0 0 -23741 1940 33 -0.834 17.4164 30.0945 -33.4103 0 0 0 -23742 1940 4 0.417 17.4232 29.2245 -33.8094 0 0 0 -23743 1940 4 0.417 16.7319 30.5694 -33.8817 0 0 0 -23744 1941 33 -0.834 -11.037 -16.4965 -28.6755 0 0 0 -23745 1941 4 0.417 -10.2314 -16.5205 -29.1919 0 0 0 -23746 1941 4 0.417 -11.182 -17.4059 -28.4145 0 0 0 -23747 1942 33 -0.834 12.9597 19.2929 25.2948 0 0 0 -23748 1942 4 0.417 13.2421 18.4216 25.5728 0 0 0 -23749 1942 4 0.417 12.3282 19.5644 25.961 0 0 0 -23750 1943 33 -0.834 23.4773 19.9305 30.7696 0 0 -1 -23751 1943 4 0.417 24.0919 20.6339 30.9785 0 0 -1 -23752 1943 4 0.417 22.8062 20.3501 30.2313 0 0 -1 -23753 1944 33 -0.834 4.39818 -11.1142 -34.927 0 0 1 -23754 1944 4 0.417 3.64647 -10.6528 -35.2988 0 0 1 -23755 1944 4 0.417 4.07421 -11.4747 -34.1016 0 0 1 -23756 1945 33 -0.834 15.5627 -29.4751 -25.8886 0 0 0 -23757 1945 4 0.417 15.1325 -29.3271 -25.0465 0 0 0 -23758 1945 4 0.417 15.9844 -30.3294 -25.7958 0 0 0 -23759 1946 33 -0.834 -21.5856 25.4279 -34.4503 0 0 0 -23760 1946 4 0.417 -22.0179 25.2501 -35.2856 0 0 0 -23761 1946 4 0.417 -21.7787 26.3482 -34.2713 0 0 0 -23762 1947 33 -0.834 2.35701 4.85704 25.7563 0 0 0 -23763 1947 4 0.417 1.53446 5.27469 25.5009 0 0 0 -23764 1947 4 0.417 2.08937 4.06703 26.2258 0 0 0 -23765 1948 33 -0.834 13.7508 -17.043 28.6814 0 0 0 -23766 1948 4 0.417 13.7947 -17.8294 29.2253 0 0 0 -23767 1948 4 0.417 13.6775 -16.3223 29.307 0 0 0 -23768 1949 33 -0.834 16.314 35.4238 27.03 0 0 -1 -23769 1949 4 0.417 17.0429 34.8858 27.3392 0 0 -1 -23770 1949 4 0.417 16.6817 36.3041 26.9521 0 0 -1 -23771 1950 33 -0.834 14.3521 12.4816 -32.3429 0 0 0 -23772 1950 4 0.417 14.0493 11.8505 -32.9958 0 0 0 -23773 1950 4 0.417 14.0067 12.1528 -31.513 0 0 0 -23774 1951 33 -0.834 -26.4403 -17.9879 33.2771 0 0 0 -23775 1951 4 0.417 -26.3329 -18.349 32.3972 0 0 0 -23776 1951 4 0.417 -26.0625 -17.11 33.224 0 0 0 -23777 1952 33 -0.834 -24.0862 9.04812 -27.3078 1 0 0 -23778 1952 4 0.417 -23.7247 9.89686 -27.5631 1 0 0 -23779 1952 4 0.417 -23.4274 8.67247 -26.7239 1 0 0 -23780 1953 33 -0.834 7.79547 -30.9608 -26.4513 0 0 0 -23781 1953 4 0.417 7.76366 -30.2777 -27.1211 0 0 0 -23782 1953 4 0.417 7.03526 -31.5127 -26.635 0 0 0 -23783 1954 33 -0.834 14.2131 32.5865 -34.9553 0 0 1 -23784 1954 4 0.417 13.4327 32.3786 -35.4691 0 0 1 -23785 1954 4 0.417 14.9257 32.596 -35.5943 0 0 1 -23786 1955 33 -0.834 -13.1152 -31.6661 22.271 0 1 0 -23787 1955 4 0.417 -12.5886 -31.3465 23.0036 0 1 0 -23788 1955 4 0.417 -13.6153 -30.9022 21.9836 0 1 0 -23789 1956 33 -0.834 8.62862 25.0358 -20.2814 0 0 0 -23790 1956 4 0.417 9.36858 25.6373 -20.1987 0 0 0 -23791 1956 4 0.417 8.31937 24.911 -19.3841 0 0 0 -23792 1957 33 -0.834 -9.229 -30.6929 -17.4791 0 0 0 -23793 1957 4 0.417 -8.68702 -30.0483 -17.934 0 0 0 -23794 1957 4 0.417 -9.54573 -30.2338 -16.7011 0 0 0 -23795 1958 33 -0.834 19.6246 -21.3013 27.0214 -1 1 0 -23796 1958 4 0.417 19.3938 -20.4266 27.3342 -1 1 0 -23797 1958 4 0.417 20.4377 -21.1746 26.5326 -1 1 0 -23798 1959 33 -0.834 8.35679 30.4096 -28.6629 0 0 0 -23799 1959 4 0.417 7.49057 30.3969 -28.2558 0 0 0 -23800 1959 4 0.417 8.1868 30.2632 -29.5934 0 0 0 -23801 1960 33 -0.834 -7.87458 30.6183 -31.6438 0 0 0 -23802 1960 4 0.417 -8.00337 31.2107 -30.903 0 0 0 -23803 1960 4 0.417 -8.67987 30.6952 -32.1554 0 0 0 -23804 1961 33 -0.834 -24.6955 -37.5827 -34.1529 0 0 1 -23805 1961 4 0.417 -25.5114 -37.4342 -33.6749 0 0 1 -23806 1961 4 0.417 -24.9722 -37.9567 -34.9894 0 0 1 -23807 1962 33 -0.834 23.6695 -17.0976 -28.9075 -1 0 0 -23808 1962 4 0.417 23.9721 -16.3967 -28.3301 -1 0 0 -23809 1962 4 0.417 22.7157 -17.0781 -28.8291 -1 0 0 -23810 1963 33 -0.834 -11.8056 10.345 -28.1899 0 0 0 -23811 1963 4 0.417 -12.2036 9.52187 -27.9066 0 0 0 -23812 1963 4 0.417 -10.9004 10.1144 -28.3989 0 0 0 -23813 1964 33 -0.834 23.9517 37.8745 -23.9109 0 -1 0 -23814 1964 4 0.417 23.3265 38.0083 -23.1984 0 -1 0 -23815 1964 4 0.417 23.6837 37.0485 -24.3133 0 -1 0 -23816 1965 33 -0.834 10.9166 0.60874 -28.0466 0 0 0 -23817 1965 4 0.417 11.8105 0.930616 -27.9301 0 0 0 -23818 1965 4 0.417 10.5588 1.14467 -28.7544 0 0 0 -23819 1966 33 -0.834 9.393 15.2591 -34.1808 0 0 1 -23820 1966 4 0.417 10.2515 14.955 -34.4752 0 0 1 -23821 1966 4 0.417 8.76828 14.7161 -34.6616 0 0 1 -23822 1967 33 -0.834 -13.667 27.9972 14.9184 0 0 0 -23823 1967 4 0.417 -14.075 28.7358 14.4664 0 0 0 -23824 1967 4 0.417 -14.2205 27.2472 14.7009 0 0 0 -23825 1968 33 -0.834 24.4882 -5.62809 17.5815 0 0 0 -23826 1968 4 0.417 25.1687 -5.70836 16.9133 0 0 0 -23827 1968 4 0.417 24.452 -6.49195 17.9922 0 0 0 -23828 1969 33 -0.834 3.52393 18.6595 29.715 0 0 0 -23829 1969 4 0.417 3.89612 18.7118 30.5953 0 0 0 -23830 1969 4 0.417 3.17754 19.5362 29.5485 0 0 0 -23831 1970 33 -0.834 -22.4752 -23.247 -24.58 0 0 0 -23832 1970 4 0.417 -22.8011 -23.6062 -23.7547 0 0 0 -23833 1970 4 0.417 -23.2565 -23.1486 -25.1241 0 0 0 -23834 1971 33 -0.834 -7.13869 -36.9808 33.9669 0 0 -1 -23835 1971 4 0.417 -7.64381 -36.9593 34.7796 0 0 -1 -23836 1971 4 0.417 -7.79909 -36.987 33.274 0 0 -1 -23837 1972 33 -0.834 4.79178 14.7936 24.8099 0 0 0 -23838 1972 4 0.417 4.14876 15.4925 24.9298 0 0 0 -23839 1972 4 0.417 4.49279 14.0908 25.3868 0 0 0 -23840 1973 33 -0.834 9.50436 23.9776 -23.2724 0 0 0 -23841 1973 4 0.417 10.4428 23.9272 -23.4544 0 0 0 -23842 1973 4 0.417 9.45185 24.2152 -22.3466 0 0 0 -23843 1974 33 -0.834 -20.9092 30.1457 28.5119 0 -1 0 -23844 1974 4 0.417 -21.8588 30.226 28.4223 0 -1 0 -23845 1974 4 0.417 -20.7875 29.4998 29.2077 0 -1 0 -23846 1975 33 -0.834 -8.71556 11.7243 -35.9792 0 0 1 -23847 1975 4 0.417 -7.78726 11.7974 -35.7575 0 0 1 -23848 1975 4 0.417 -9.12507 12.4743 -35.5478 0 0 1 -23849 1976 33 -0.834 26.8173 21.1093 32.8282 0 0 -1 -23850 1976 4 0.417 26.5201 21.7507 33.4736 0 0 -1 -23851 1976 4 0.417 27.0651 21.6328 32.0662 0 0 -1 -23852 1977 33 -0.834 -22.4295 -5.03918 22.8799 0 0 0 -23853 1977 4 0.417 -22.5594 -4.72676 21.9845 0 0 0 -23854 1977 4 0.417 -21.6308 -5.56499 22.8371 0 0 0 -23855 1978 33 -0.834 -13.798 25.5399 -34.204 0 0 0 -23856 1978 4 0.417 -13.3177 26.3218 -34.4762 0 0 0 -23857 1978 4 0.417 -13.6625 25.4923 -33.2576 0 0 0 -23858 1979 33 -0.834 -6.67117 -6.72155 25.4546 0 0 0 -23859 1979 4 0.417 -7.17363 -7.05158 26.1994 0 0 0 -23860 1979 4 0.417 -6.63387 -5.77483 25.5908 0 0 0 -23861 1980 33 -0.834 -20.0243 0.779773 34.4495 0 0 -1 -23862 1980 4 0.417 -19.5226 0.561677 35.235 0 0 -1 -23863 1980 4 0.417 -19.9858 1.73479 34.3977 0 0 -1 -23864 1981 33 -0.834 12.8884 30.3165 -22.6563 0 0 0 -23865 1981 4 0.417 13.304 29.4801 -22.4463 0 0 0 -23866 1981 4 0.417 13.619 30.9141 -22.8157 0 0 0 -23867 1982 33 -0.834 -12.7413 -27.699 29.3426 0 0 0 -23868 1982 4 0.417 -13.3368 -28.1535 28.7466 0 0 0 -23869 1982 4 0.417 -13.2172 -26.9101 29.6021 0 0 0 -23870 1983 33 -0.834 26.9541 -29.044 13.7001 0 0 0 -23871 1983 4 0.417 27.0905 -29.9626 13.932 0 0 0 -23872 1983 4 0.417 26.0711 -29.0181 13.3314 0 0 0 -23873 1984 33 -0.834 -25.0622 2.4188 -18.2219 0 0 0 -23874 1984 4 0.417 -25.9327 2.67767 -18.5243 0 0 0 -23875 1984 4 0.417 -24.8093 3.10432 -17.6036 0 0 0 -23876 1985 33 -0.834 12.0574 -25.8195 -22.6741 0 0 0 -23877 1985 4 0.417 12.9807 -25.9236 -22.4441 0 0 0 -23878 1985 4 0.417 12.0521 -25.1323 -23.3404 0 0 0 -23879 1986 33 -0.834 5.92777 -3.9681 -34.3473 0 0 1 -23880 1986 4 0.417 6.42064 -3.29792 -34.8207 0 0 1 -23881 1986 4 0.417 6.58725 -4.43038 -33.8299 0 0 1 -23882 1987 33 -0.834 9.13755 38.454 -32.7899 0 0 1 -23883 1987 4 0.417 8.71061 37.8585 -33.4058 0 0 1 -23884 1987 4 0.417 9.99807 -38.3793 -33.1746 0 1 1 -23885 1988 33 -0.834 16.3074 28.4215 22.1155 0 0 0 -23886 1988 4 0.417 17.1583 28.6196 21.7243 0 0 0 -23887 1988 4 0.417 16.4276 28.591 23.0498 0 0 0 -23888 1989 33 -0.834 -18.3713 26.1466 33.7605 0 0 0 -23889 1989 4 0.417 -18.3448 26.4079 32.8401 0 0 0 -23890 1989 4 0.417 -18.0036 25.2629 33.7698 0 0 0 -23891 1990 33 -0.834 -23.0471 -9.45929 25.5859 0 0 0 -23892 1990 4 0.417 -23.0771 -8.81818 26.2961 0 0 0 -23893 1990 4 0.417 -22.1704 -9.83931 25.6426 0 0 0 -23894 1991 33 -0.834 -12.5408 1.52874 -32.9033 0 0 0 -23895 1991 4 0.417 -13.0025 1.75694 -33.7101 0 0 0 -23896 1991 4 0.417 -11.6211 1.46884 -33.1617 0 0 0 -23897 1992 33 -0.834 5.67998 -26.2544 35.2297 0 0 0 -23898 1992 4 0.417 5.17819 -26.8668 34.6918 0 0 0 -23899 1992 4 0.417 5.60531 -26.5996 36.1194 0 0 0 -23900 1993 33 -0.834 9.43284 -15.9353 -34.5155 0 0 1 -23901 1993 4 0.417 9.08961 -16.6267 -35.0816 0 0 1 -23902 1993 4 0.417 9.96495 -16.3974 -33.8679 0 0 1 -23903 1994 33 -0.834 -12.9975 19.6834 19.9026 0 0 0 -23904 1994 4 0.417 -12.7166 20.2414 20.6278 0 0 0 -23905 1994 4 0.417 -13.8875 19.9757 19.7057 0 0 0 -23906 1995 33 -0.834 -10.1406 30.2186 -33.1397 0 0 0 -23907 1995 4 0.417 -9.76631 29.8729 -33.95 0 0 0 -23908 1995 4 0.417 -10.7776 30.8719 -33.4292 0 0 0 -23909 1996 33 -0.834 23.6431 32.3817 30.1687 0 0 0 -23910 1996 4 0.417 23.6727 31.6714 29.5278 0 0 0 -23911 1996 4 0.417 23.5874 33.1786 29.6413 0 0 0 -23912 1997 33 -0.834 23.8944 -30.4569 -35.6719 0 0 0 -23913 1997 4 0.417 23.4698 -30.1189 36.2657 0 0 -1 -23914 1997 4 0.417 24.7477 -30.7685 -35.9737 0 0 0 -23915 1998 33 -0.834 -18.7552 6.49458 24.8158 0 0 0 -23916 1998 4 0.417 -17.8236 6.70528 24.7531 0 0 0 -23917 1998 4 0.417 -18.9981 6.74372 25.7076 0 0 0 -23918 1999 33 -0.834 -21.9018 -15.9027 -23.2055 0 0 0 -23919 1999 4 0.417 -22.0159 -16.0615 -24.1426 0 0 0 -23920 1999 4 0.417 -21.1914 -15.2632 -23.1552 0 0 0 -23921 2000 33 -0.834 23.248 36.0353 32.7217 0 -1 0 -23922 2000 4 0.417 22.3774 36.3438 32.4705 0 -1 0 -23923 2000 4 0.417 23.0835 35.243 33.2331 0 -1 0 -23924 2001 33 -0.834 -10.4448 -1.43768 -33.5118 0 0 0 -23925 2001 4 0.417 -11.2137 -1.17242 -33.0072 0 0 0 -23926 2001 4 0.417 -10.0957 -2.19262 -33.0381 0 0 0 -23927 2002 33 -0.834 -10.8962 -7.70783 21.3287 0 0 0 -23928 2002 4 0.417 -10.7951 -7.57117 20.3868 0 0 0 -23929 2002 4 0.417 -11.8292 -7.88634 21.4466 0 0 0 -23930 2003 33 -0.834 -9.38786 -38.1005 35.8509 0 0 -1 -23931 2003 4 0.417 -9.84138 -37.5385 35.2227 0 0 -1 -23932 2003 4 0.417 -9.73827 -37.84 -36.0234 0 0 0 -23933 2004 33 -0.834 -0.709038 36.9252 -32.613 0 0 0 -23934 2004 4 0.417 -0.372554 36.2734 -33.2279 0 0 0 -23935 2004 4 0.417 -1.63892 36.9999 -32.8274 0 0 0 -23936 2005 33 -0.834 19.0518 -18.7765 -29.7237 0 0 0 -23937 2005 4 0.417 18.209 -19.1068 -29.4126 0 0 0 -23938 2005 4 0.417 19.179 -19.2036 -30.5708 0 0 0 -23939 2006 33 -0.834 9.14802 -26.2219 33.1771 0 0 0 -23940 2006 4 0.417 10.0419 -25.9106 33.3198 0 0 0 -23941 2006 4 0.417 8.62518 -25.7589 33.8316 0 0 0 -23942 2007 33 -0.834 10.9955 -6.64745 35.5508 0 0 -1 -23943 2007 4 0.417 11.667 -6.83638 36.2062 0 0 -1 -23944 2007 4 0.417 11.4612 -6.67611 34.715 0 0 -1 -23945 2008 33 -0.834 24.7319 37.1247 -30.105 -1 -1 0 -23946 2008 4 0.417 25.0045 37.643 -29.3479 -1 -1 0 -23947 2008 4 0.417 25.4099 37.2843 -30.7617 -1 -1 0 -23948 2009 33 -0.834 -12.0902 -4.81065 20.307 0 0 0 -23949 2009 4 0.417 -12.8836 -4.86246 19.774 0 0 0 -23950 2009 4 0.417 -11.4919 -5.44276 19.9088 0 0 0 -23951 2010 33 -0.834 -12.6953 15.444 30.491 0 0 0 -23952 2010 4 0.417 -13.3439 15.4695 31.1944 0 0 0 -23953 2010 4 0.417 -11.9362 15.0095 30.88 0 0 0 -23954 2011 33 -0.834 25.4153 5.65225 31.8297 -1 0 0 -23955 2011 4 0.417 25.2166 4.89953 32.3866 -1 0 0 -23956 2011 4 0.417 26.0351 5.31522 31.1828 -1 0 0 -23957 2012 33 -0.834 5.32921 18.2291 25.2078 0 0 0 -23958 2012 4 0.417 5.03531 19.1371 25.281 0 0 0 -23959 2012 4 0.417 5.09876 17.8337 26.0485 0 0 0 -23960 2013 33 -0.834 -23.8816 -28.1833 -35.0844 1 1 0 -23961 2013 4 0.417 -23.2098 -27.6209 -34.6988 1 1 0 -23962 2013 4 0.417 -23.7611 -29.0302 -34.655 1 1 0 -23963 2014 33 -0.834 18.4902 25.7648 -33.9932 0 0 1 -23964 2014 4 0.417 17.5857 26.0769 -34.0163 0 0 1 -23965 2014 4 0.417 18.6975 25.5619 -34.9054 0 0 1 -23966 2015 33 -0.834 19.1793 8.45293 12.1108 0 0 0 -23967 2015 4 0.417 18.693 8.56498 11.294 0 0 0 -23968 2015 4 0.417 19.1154 9.30273 12.5467 0 0 0 -23969 2016 33 -0.834 15.8297 4.42769 -24.8749 0 0 0 -23970 2016 4 0.417 15.4568 4.60332 -24.011 0 0 0 -23971 2016 4 0.417 15.6416 3.50271 -25.0339 0 0 0 -23972 2017 33 -0.834 -12.7709 21.3893 -32.5582 0 0 0 -23973 2017 4 0.417 -11.8659 21.6 -32.788 0 0 0 -23974 2017 4 0.417 -13.2991 21.9652 -33.111 0 0 0 -23975 2018 33 -0.834 -14.5477 -28.8267 27.5299 0 0 0 -23976 2018 4 0.417 -14.6332 -29.3975 26.7664 0 0 0 -23977 2018 4 0.417 -15.1479 -29.1987 28.1761 0 0 0 -23978 2019 33 -0.834 22.8826 28.8273 -31.3588 -1 0 0 -23979 2019 4 0.417 22.221 28.1401 -31.4381 -1 0 0 -23980 2019 4 0.417 22.6263 29.4831 -32.0071 -1 0 0 -23981 2020 33 -0.834 19.2351 -17.0475 -22.5446 0 0 0 -23982 2020 4 0.417 18.9349 -16.4107 -23.193 0 0 0 -23983 2020 4 0.417 18.7623 -16.8168 -21.7449 0 0 0 -23984 2021 33 -0.834 24.3598 28.5793 34.7476 -1 0 -1 -23985 2021 4 0.417 24.092 27.7105 34.4483 -1 0 -1 -23986 2021 4 0.417 24.0596 29.1732 34.0595 -1 0 -1 -23987 2022 33 -0.834 -18.4344 8.48627 33.8155 0 0 -1 -23988 2022 4 0.417 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18929 -1030 12 18939 18940 18937 18938 -1031 12 19068 19069 19066 19067 -1032 12 19077 19078 19075 19076 -1033 13 19176 19177 5158 19175 -1034 13 19224 19225 5168 19223 diff --git a/tools/regression-tests/in.eam b/tools/regression-tests/in.eam deleted file mode 100644 index 52ad09b2be..0000000000 --- a/tools/regression-tests/in.eam +++ /dev/null @@ -1,33 +0,0 @@ -# bulk Cu lattice - -variable x index 1 -variable y index 1 -variable z index 1 - -variable xx equal 20*$x -variable yy equal 20*$y -variable zz equal 20*$z - -units metal -atom_style atomic - -lattice fcc 3.615 -region box block 0 ${xx} 0 ${yy} 0 ${zz} -create_box 1 box -create_atoms 1 box - -pair_style eam -pair_coeff 1 1 Cu_u3.eam - -velocity all create 1600.0 376847 loop geom - -neighbor 1.0 bin -neigh_modify every 1 delay 5 check yes - -fix 1 all nve - -timestep 0.005 -thermo 50 - #REG:ADD thermo 10 - #REG:ADD thermo_style yaml -run 100 diff --git a/tools/regression-tests/in.lj.test b/tools/regression-tests/in.lj.test deleted file mode 100644 index 46fe9d8f3f..0000000000 --- a/tools/regression-tests/in.lj.test +++ /dev/null @@ -1,31 +0,0 @@ -# 3d Lennard-Jones melt - -variable x index 1 -variable y index 1 -variable z index 1 - -variable xx equal 20*$x -variable yy equal 20*$y -variable zz equal 20*$z - -units lj -atom_style atomic - -lattice fcc 0.8442 -region box block 0 ${xx} 0 ${yy} 0 ${zz} -create_box 1 box -create_atoms 1 box -mass 1 1.0 - -velocity all create 1.44 87287 loop geom - -pair_style lj/cut 2.5 -pair_coeff 1 1 1.0 1.0 2.5 - -neighbor 0.3 bin -neigh_modify delay 0 every 20 check no - -fix 1 all nve - thermo 10 - thermo_style yaml -run 100 diff --git a/tools/regression-tests/in.rhodo b/tools/regression-tests/in.rhodo deleted file mode 100644 index 375b1da230..0000000000 --- a/tools/regression-tests/in.rhodo +++ /dev/null @@ -1,27 +0,0 @@ -# Rhodopsin model - -units real -neigh_modify delay 5 every 1 #REG:ADD check no - -atom_style full -bond_style harmonic -angle_style charmm -dihedral_style charmm -improper_style harmonic -pair_style lj/charmm/coul/long 8.0 10.0 -pair_modify mix arithmetic -kspace_style pppm 1e-4 - -read_data data.rhodo - -fix 1 all shake 0.0001 5 0 m 1.0 a 232 -fix 2 all npt temp 300.0 300.0 100.0 & - z 0.0 0.0 1000.0 mtk no pchain 0 tchain 1 - -special_bonds charmm - -thermo 50 #REG:SUB thermo 20 -thermo_style multi #REG:SUB thermo_style yaml -timestep 2.0 - -run 100 #REG:SUB run 200 post no diff --git a/tools/regression-tests/in.rhodo.test b/tools/regression-tests/in.rhodo.test deleted file mode 100644 index 9e7d159b89..0000000000 --- a/tools/regression-tests/in.rhodo.test +++ /dev/null @@ -1,27 +0,0 @@ -# Rhodopsin model - -units real -neigh_modify delay 5 every 1 check no - -atom_style full -bond_style harmonic -angle_style charmm -dihedral_style charmm -improper_style harmonic -pair_style lj/charmm/coul/long 8.0 10.0 -pair_modify mix arithmetic -kspace_style pppm 1e-4 - -read_data data.rhodo - -fix 1 all shake 0.0001 5 0 m 1.0 a 232 -fix 2 all npt temp 300.0 300.0 100.0 & - z 0.0 0.0 1000.0 mtk no pchain 0 tchain 1 - -special_bonds charmm - - thermo 20 - thermo_style yaml -timestep 2.0 - - run 200 post no diff --git a/tools/regression-tests/run_tests.py b/tools/regression-tests/run_tests.py index d8a87a2e3c..d1a1739b6d 100644 --- a/tools/regression-tests/run_tests.py +++ b/tools/regression-tests/run_tests.py @@ -785,7 +785,7 @@ if __name__ == "__main__": else: # or using the input scripts in the working directory -- for debugging purposes - input_list=['in.lj', 'in.rhodo', 'in.eam'] + input_list=['in.lj'] total_tests = len(input_list) results = [] passed_tests = iterate(input_list, config, results) diff --git a/tools/regression-tests/thermo.in.eam.yaml b/tools/regression-tests/thermo.in.eam.yaml deleted file mode 100644 index 2f35dab32a..0000000000 --- a/tools/regression-tests/thermo.in.eam.yaml +++ /dev/null @@ -1,15 +0,0 @@ ---- -keywords: ['Step', 'Temp', 'KinEng', 'PotEng', 'E_bond', 'E_angle', 'E_dihed', 'E_impro', 'E_vdwl', 'E_coul', 'E_long', 'Press', ] -data: - - [0, 1600, 6617.91260776801, -113280.000072732, 0, 0, 0, 0, -113280.000072732, 0, 0, 18703.5733590786, ] - - [10, 473.075171198982, 1956.73133743734, -108592.757662215, 0, 0, 0, 0, -108592.757662215, 0, 0, 65007.8051489985, ] - - [20, 689.689854167477, 2852.69198834039, -109489.251907802, 0, 0, 0, 0, -109489.251907802, 0, 0, 56267.634866368, ] - - [30, 841.856190288618, 3482.08168477412, -110123.151645126, 0, 0, 0, 0, -110123.151645126, 0, 0, 49488.1515372045, ] - - [40, 827.419726437702, 3422.36964969251, -110064.737822112, 0, 0, 0, 0, -110064.737822112, 0, 0, 49854.6864766699, ] - - [50, 781.690490558118, 3233.22459552308, -109873.352660295, 0, 0, 0, 0, -109873.352660295, 0, 0, 52273.0876331655, ] - - [60, 780.747802722756, 3229.32545445381, -109868.923385691, 0, 0, 0, 0, -109868.923385691, 0, 0, 52252.1522501737, ] - - [70, 806.799997324889, 3337.08242140223, -109977.925957088, 0, 0, 0, 0, -109977.925957088, 0, 0, 50992.7157022178, ] - - [80, 799.695223757426, 3307.69568979758, -109948.512278196, 0, 0, 0, 0, -109948.512278196, 0, 0, 51399.999740487, ] - - [90, 794.810812127474, 3287.49280898046, -109927.982616419, 0, 0, 0, 0, -109927.982616419, 0, 0, 51663.7899893559, ] - - [100, 801.831998834122, 3316.5338089976, -109957.300436382, 0, 0, 0, 0, -109957.300436382, 0, 0, 51322.8213110334, ] -... diff --git a/tools/regression-tests/thermo.in.rhodo.yaml b/tools/regression-tests/thermo.in.rhodo.yaml deleted file mode 100644 index f028e9e3bd..0000000000 --- a/tools/regression-tests/thermo.in.rhodo.yaml +++ /dev/null @@ -1,15 +0,0 @@ ---- -keywords: ['Step', 'Temp', 'KinEng', 'PotEng', 'E_bond', 'E_angle', 'E_dihed', 'E_impro', 'E_vdwl', 'E_coul', 'E_long', 'Press', 'Volume', ] -data: - - [0, 299.039674593374, 21444.8312841477, -46801.0376681541, 2537.99401058653, 10921.3742085766, 5211.78649955145, 213.511585445475, -2307.86341545531, 207025.89272923, -270403.733286089, -149.330107246328, 307995.0335, ] - - [20, 299.99775596386, 21513.5375298139, -46857.6878168353, 2540.16808710553, 10813.4472821057, 5184.14211975371, 221.342010137235, -2204.37204196886, 206976.604587209, -270389.019861177, 477.300972239503, 307985.712575511, ] - - [40, 300.820676434129, 21572.5510726462, -46903.9535613665, 2554.70824060399, 10802.5198367863, 5193.55697621983, 227.543745597181, -2099.98472913888, 206823.579169277, -270405.876800712, 139.994267989278, 308012.644819437, ] - - [60, 299.2331882218, 21458.7085969772, -46780.429323943, 2596.24317980854, 10780.8170148765, 5226.16290108029, 222.228413660505, -2104.75642217625, 206899.797834027, -270400.92224522, 127.22108251404, 308056.810003531, ] - - [80, 300.46072237423, 21546.737928972, -46847.0583926036, 2536.59042271716, 10924.8018010137, 5186.04740702919, 222.7881900458, -2041.9411984891, 206726.747509985, -270402.092524906, -413.008542107374, 308097.593860177, ] - - [100, 301.090606450347, 21591.9083825557, -46882.6386958151, 2567.98068348825, 10781.9571167463, 5198.74922392828, 216.786418763304, -1902.66178448095, 206659.522653541, -270404.973007801, 6.7406473046388, 308134.228503829, ] - - [120, 300.685941196944, 21562.8888950994, -46837.9522831012, 2541.01730379153, 10831.9758258843, 5226.65101853851, 223.572832322853, -1975.83494841013, 206719.093753221, -270404.42806845, 428.656137442736, 308222.498901718, ] - - [140, 298.380498037274, 21397.5601986261, -46664.8022666901, 2493.80367285064, 10925.8992265538, 5266.80649683893, 219.398357899592, -1911.54569787679, 206747.9911322, -270407.155455156, -173.318924696789, 308402.211640527, ] - - [160, 297.736178370372, 21351.3545352186, -46582.6109596667, 2492.19606551665, 11004.0458067009, 5281.49837380749, 213.676293532578, -2047.52570313019, 206880.475440937, -270406.977237031, 42.9380783207654, 308627.866482533, ] - - [180, 299.513482118553, 21478.8091248888, -46647.4003388357, 2471.17948439442, 11079.0862594569, 5266.33520079545, 227.130563582703, -2320.66315429553, 207032.450828902, -270402.919521672, 36.7672752293621, 308836.815084476, ] - - [200, 300.804014463663, 21571.356203952, -46650.2048512757, 2488.69566833254, 11073.4385663243, 5221.75299737997, 232.855292128454, -2167.74358296738, 206902.920361046, -270402.124153519, 20.6683483419149, 308997.56038946, ] -... From e8f09bfb02e85eb8bb3d41b4ac63fd297e03fa31 Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Sun, 21 Jul 2024 09:11:38 -0500 Subject: [PATCH 053/499] Rearranged the functions for processing #REG markers, maybe phased out later as not needed --- tools/regression-tests/README | 4 +- tools/regression-tests/run_tests.py | 70 ++++++++++++++++------------- 2 files changed, 42 insertions(+), 32 deletions(-) diff --git a/tools/regression-tests/README b/tools/regression-tests/README index 301ff47b3b..64d4930248 100644 --- a/tools/regression-tests/README +++ b/tools/regression-tests/README @@ -17,7 +17,9 @@ With the current features, users can: TODO: - + distribute the input list across multiple processes via multiprocessing to reduce the runtime + + keep track of the testing progress to resume the testing from the last checkpoint + + distribute the input list across multiple processes via multiprocessing, or + split the list of input scripts into separate runs (there are 800+ input script under the top-level examples) + be able to be invoked from run_tests in the lammps-testing infrastruture Example uses: diff --git a/tools/regression-tests/run_tests.py b/tools/regression-tests/run_tests.py index d1a1739b6d..0f8a93e93f 100644 --- a/tools/regression-tests/run_tests.py +++ b/tools/regression-tests/run_tests.py @@ -58,33 +58,6 @@ class TestResult: self.checks = 0 self.status = status -''' - inputFileName: input file with comments #REG:ADD and #REG:SUB as markers - outputFileName: modified input file ready for testing -''' -def process_markers(inputFileName, outputFileName): - # read in the script - with open(inputFileName, 'r') as file: - data = file.read() - - # replace #REG:ADD with empty string (i.e. adding the text at the end of the line) - data = data.replace("#REG:ADD", "") - - # replace the line contaning #REG:SUB with a line with the text that follows this marker - data = data.splitlines() - separator="#REG:SUB" - out = [] - for line in data: - s = line.split(separator) - if len(s) < 2: - out.append(line) - else: - out.append(s[1]) - - # write data to the new script - with open(outputFileName, 'w') as file: - for line in out: - file.write(line + "\n") ''' yamlFileName: input YAML file with thermo structured @@ -227,12 +200,44 @@ def divide_into_N(original_list, N): b.append(l) return b + ''' - attempt to plug in the REG markers before each run command + inputFileName: LAMMPS input file with comments #REG:ADD and #REG:SUB as markers + outputFileName: modified input file ready for testing +''' +def process_markers(inputFileName, outputFileName): + # read in the script + with open(inputFileName, 'r') as file: + data = file.read() + + # replace #REG:ADD with empty string (i.e. adding the text at the end of the line) + data = data.replace("#REG:ADD", "") + + # replace the line contaning #REG:SUB with a line with the text that follows this marker + data = data.splitlines() + separator="#REG:SUB" + out = [] + for line in data: + s = line.split(separator) + if len(s) < 2: + out.append(line) + else: + out.append(s[1]) + + # write data to the new script + with open(outputFileName, 'w') as file: + for line in out: + file.write(line + "\n") + + +''' + attempt to insert the #REG markers before each run command #REG:ADD thermo 10 #REG:ADD thermo_style yaml -''' + inputFileName: provided LAMMPS input file + outputFileName: modified input file ready for testing +''' def generate_markers(inputFileName, outputFileName): # read in the script with open(inputFileName, 'r') as file: @@ -253,8 +258,11 @@ def generate_markers(inputFileName, outputFileName): for line in out: file.write(line + "\n") -def has_markers(input): - with open(input) as f: +''' + check if any input script has any #REG markers +''' +def has_markers(inputFileName): + with open(inputFileName) as f: if '#REG' in f.read(): return True return False From f23835932cbe8e639b3bd7ccbeccafeb38256d71 Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Sun, 21 Jul 2024 10:06:37 -0500 Subject: [PATCH 054/499] Updated README and cleaned up --- tools/regression-tests/README | 40 +- tools/regression-tests/run_tests.py | 682 +++++++++++++--------------- 2 files changed, 345 insertions(+), 377 deletions(-) diff --git a/tools/regression-tests/README b/tools/regression-tests/README index 64d4930248..cf531349eb 100644 --- a/tools/regression-tests/README +++ b/tools/regression-tests/README @@ -1,20 +1,36 @@ -The script `run_tests.py` in this folder is used to perform regression tests using in-place example scripts. +The script `run_tests.py` in this folder is used to perform regression tests +using in-place example scripts. -What this single script does is to launch the selected LAMMPS binary using a testing configuration defined in a `.yaml` file (e.g., `config.yaml`) for the set of input scripts inside the given `examples/` subfolders, and compare the output thermo with that in the existing log file with the same number of procs. If there are multiple log files with the same input script (e.g., `log.melt.*.g++.1` and `log.melt.*.g++.4`), the one with highest number of procs is chosen. +What this single script does is to launch the selected LAMMPS binary +using a testing configuration defined in a `.yaml` file (e.g., `config.yaml`) +for the set of input scripts inside the given `examples/` subfolders, +and compare the output thermo with that in the existing log file with the same number of procs. +If there are multiple log files with the same input script (e.g., `log.melt.*.g++.1` and `log.melt.*.g++.4`), +the one with the highest number of procs is chosen. -The output includes the number of passed and failed tests and an `output.xml` file in the JUnit XML format for downstream reporting. The output and error of any crashed runs are logged. +The output includes the number of passed and failed tests and +an `output.xml` file in the JUnit XML format for downstream reporting. +The output and error of any crashed runs are logged. -A test with an input script is considered passed when the given LAMMPS binary produces thermo output quantities consistent with those in the reference log file within the specified tolerances in the test configuration `.yaml` file. +A test with an input script is considered passed when the given LAMMPS binary produces +thermo output quantities consistent with those in the reference log file +within the specified tolerances in the test configuration `.yaml` file. With the current features, users can: - + launch tests with `mpirun` with multiple procs - + specify which LAMMPS binary version to test (e.g., the version with their new code or those from `lammps-testing`) + + specify which LAMMPS binary version to test (e.g., the version from a commit, or those from `lammps-testing`) + specify the examples subfolders (thus the reference log files) seperately (e.g. from other LAMMPS versions or commits) + specify tolerances for individual quantities for any input script to override the global values + + launch tests with `mpirun` with all supported command line features (multiple procs, multiple paritions, and suffices) + skip certain input files if not interested, or no reference log file exists + simplify the main LAMMPS builds, as long as a LAMMPS binary is available +Limitations: + + - input scripts use thermo style multi (e.g., examples/peptide) do not work with the expected thermo output format + - input scripts that require partition runs (e.g. examples/neb) need a separate config file, e.g. "args: --partition 2x1" + - testing accelerator packages (GPU, INTEL, KOKKOS, OPENMP) need separate config files, "args: -sf omp -pk omp 4" + TODO: + keep track of the testing progress to resume the testing from the last checkpoint @@ -22,6 +38,14 @@ TODO: split the list of input scripts into separate runs (there are 800+ input script under the top-level examples) + be able to be invoked from run_tests in the lammps-testing infrastruture + +The following Python packages need to be installed into an activated environment: + + python3 -m venv testing-env + source testing-env/bin/activate + pip install numpy pyyaml junit_xml + + Example uses: 1. Simple use with the provided `tools/regression-tests/config.yaml` and the `examples/` folder at the top level: @@ -38,6 +62,10 @@ Example uses: --example-folders="/path/to/examples/folder1;/path/to/examples/folder2" \ --config-file=/path/to/config/file/config.yaml + 4) Test a LAMMPS binary with the whole top-level /examples folder in a LAMMPS source tree + + python3 run_tests.py --lmp-bin=/path/to/lmp_binary --example-top-level=/path/to/lammps/examples + An example of the test configuration `config.yaml` is given as below. --- diff --git a/tools/regression-tests/run_tests.py b/tools/regression-tests/run_tests.py index 0f8a93e93f..f38ebbdf70 100644 --- a/tools/regression-tests/run_tests.py +++ b/tools/regression-tests/run_tests.py @@ -1,23 +1,37 @@ #!/usr/bin/env python3 ''' - -pip install numpy pyyaml junit_xml - -UPDATE: July 5, 2024: +UPDATE: July 21, 2024: Launching the LAMMPS binary under testing using a configuration defined in a yaml file (e.g. config.yaml). Comparing the output thermo with that in the existing log file (with the same nprocs) + data in the log files are extracted and converted into yaml data structure + using the in place input scripts, no need to add REG markers to the input scripts - This way we can: - + launch tests with mpirun with multiple procs - + specify what LAMMPS binary version to test (e.g., testing separate builds) - + simplify the build configuration (no need to build the Python module) + +With the current features, users can: + + specify which LAMMPS binary version to test (e.g., the version from a commit, or those from `lammps-testing`) + + specify the examples subfolders (thus the reference log files) seperately (e.g. from other LAMMPS versions or commits) + specify tolerances for individual quantities for any input script to override the global values + + launch tests with `mpirun` with all supported command line features (multiple procs, multiple paritions, and suffices) + + skip certain input files if not interested, or no reference log file exists + + simplify the main LAMMPS builds, as long as a LAMMPS binary is available - TODO: - + distribute the input list across multiple processes via multiprocessing +Limitations: + - input scripts use thermo style multi (e.g., examples/peptide) do not work with the expected thermo output format + - input scripts that require partition runs (e.g. examples/neb) need a separate config file, e.g. "args: --partition 2x1" + - testing accelerator packages (GPU, INTEL, KOKKOS, OPENMP) need separate config files, "args: -sf omp -pk omp 4" - Example usage: +TODO: + + keep track of the testing progress to resume the testing from the last checkpoint + + distribute the input list across multiple processes via multiprocessing, or + split the list of input scripts into separate runs (there are 800+ input script under the top-level examples) + + be able to be invoked from run_tests in the lammps-testing infrastruture + +The following Python packages need to be installed into an activated environment: + + python3 -m venv testing-env + source testing-env/bin/activate + pip install numpy pyyaml junit_xml + +Example usage: 1) Simple use (using the provided tools/regression-tests/config.yaml and the examples/ folder at the top level) python3 run_tests.py --lmp-bin=/path/to/lmp_binary 2) Use a custom testing configuration @@ -26,6 +40,8 @@ UPDATE: July 5, 2024: python3 run_tests.py --lmp-bin=/path/to/lmp_binary \ --example-folders="/path/to/examples/folder1;/path/to/examples/folder2" \ --config-file=/path/to/config/file/config.yaml + 4) Test a LAMMPS binary with the whole top-level /examples folder in a LAMMPS source tree + python3 run_tests.py --lmp-bin=/path/to/lmp_binary --example-top-level=/path/to/lammps/examples ''' import os @@ -39,8 +55,8 @@ from multiprocessing import Pool import logging # need "pip install numpy pyyaml" -import yaml import numpy as np +import yaml # need "pip install junit_xml" from junit_xml import TestSuite, TestCase @@ -60,27 +76,29 @@ class TestResult: ''' + get the thermo output from a log file with thermo style yaml + yamlFileName: input YAML file with thermo structured - as described in https://docs.lammps.org/Howto_structured_data.html + as described in https://docs.lammps.org/Howto_structured_data.html return: thermo, which is a list containing a dictionary for each run - where the tag "keywords" maps to the list of thermo header strings - and the tag “data” has a list of lists where the outer list represents the lines - of output and the inner list the values of the columns matching the header keywords for that step. + where the tag "keywords" maps to the list of thermo header strings + and the tag data has a list of lists where the outer list represents the lines + of output and the inner list the values of the columns matching the header keywords for that step. ''' def extract_thermo(yamlFileName): - docs = "" - with open(yamlFileName) as f: - for line in f: - m = re.search(r"^(keywords:.*$|data:$|---$|\.\.\.$| - \[.*\]$)", line) - if m: docs += m.group(0) + '\n' - thermo = list(yaml.load_all(docs, Loader=Loader)) - return thermo + docs = "" + with open(yamlFileName) as f: + for line in f: + m = re.search(r"^(keywords:.*$|data:$|---$|\.\.\.$| - \[.*\]$)", line) + if m: docs += m.group(0) + '\n' + thermo = list(yaml.load_all(docs, Loader=Loader)) + return thermo ''' - Convert an existing log.lammps file into a thermo yaml style log - inputFileName = a provided log file in an examples folder (e.g. examples/melt/log.8Apr21.melt.g++.4) - return a YAML data structure as if loaded from a thermo yaml file + Convert an existing log file into a thermo yaml style log + inputFileName = a provided log file in an examples folder (e.g. examples/melt/log.8Apr21.melt.g++.4) + return a YAML data structure as if loaded from a thermo yaml file ''' def extract_data_to_yaml(inputFileName): with open(inputFileName, 'r') as file: @@ -174,10 +192,10 @@ def get_lammps_build_configuration(lmp_binary): return packages.split(" "), operating_system, GitInfo, compile_flags ''' - launch LAMMPS using the configuration defined in the dictionary config with an input file - TODO: - - generate new reference values if needed - - wrap subprocess with try/catch to handle exceptions + launch LAMMPS using the configuration defined in the dictionary config with an input file + TODO: + - generate new reference values if needed + - wrap subprocess with try/catch to handle exceptions ''' def execute(lmp_binary, config, input_file_name, generate_ref_yaml=False): cmd_str = config['mpiexec'] + " " + config['mpiexec_numproc_flag'] + " " + config['nprocs'] + " " @@ -188,7 +206,7 @@ def execute(lmp_binary, config, input_file_name, generate_ref_yaml=False): return cmd_str, p.stdout, p.stderr, p.returncode ''' - split a list into a list of N sublists + split a list into a list of N sublists ''' def divide_into_N(original_list, N): size = np.ceil(len(original_list) / N) @@ -200,10 +218,11 @@ def divide_into_N(original_list, N): b.append(l) return b - ''' - inputFileName: LAMMPS input file with comments #REG:ADD and #REG:SUB as markers - outputFileName: modified input file ready for testing + process the #REG markers in an input script, add/replace with what follows each marker + + inputFileName: LAMMPS input file with comments #REG:ADD and #REG:SUB as markers + outputFileName: modified input file ready for testing ''' def process_markers(inputFileName, outputFileName): # read in the script @@ -231,12 +250,12 @@ def process_markers(inputFileName, outputFileName): ''' - attempt to insert the #REG markers before each run command - #REG:ADD thermo 10 - #REG:ADD thermo_style yaml + attempt to insert the #REG markers before each run command + #REG:ADD thermo 10 + #REG:ADD thermo_style yaml - inputFileName: provided LAMMPS input file - outputFileName: modified input file ready for testing + inputFileName: provided LAMMPS input file + outputFileName: modified input file ready for testing ''' def generate_markers(inputFileName, outputFileName): # read in the script @@ -268,273 +287,272 @@ def has_markers(inputFileName): return False ''' - Iterate over a list of input files using the given lmp_binary, the testing configuration - return test results, as a list of TestResult instances + Iterate over a list of input files using the given lmp_binary, the testing configuration + return test results, as a list of TestResult instances - def func(input1, input2, output): - # do smth - return result + To map a function to individual workers: - # args is a list of Ncores tuples, each tuple contains the arguments passed to the function executed by a worker - args = [] - for i in range(num_workers): - args.append((input1, input2, output)) + def func(input1, input2, output): + # do smth + return result - with Pool(num_workers) as pool: - results = pool.starmap(func, args) + # args is a list of num_workers tuples, each tuple contains the arguments passed to the function executed by a worker + args = [] + for i in range(num_workers): + args.append((input1, input2, output)) + + with Pool(num_workers) as pool: + results = pool.starmap(func, args) ''' -def iterate(lmp_binary, input_list, config, results, removeAnnotatedInput=False): - EPSILON = np.float64(config['epsilon']) - nugget = float(config['nugget']) +def iterate(lmp_binary, input_list, config, results, removeAnnotatedInput=False, output=None): + EPSILON = np.float64(config['epsilon']) + nugget = float(config['nugget']) - num_tests = len(input_list) - num_passed = 0 - test_id = 0 + num_tests = len(input_list) + num_passed = 0 + test_id = 0 - # using REG-commented input scripts - using_markers = False + # using REG-commented input scripts, now turned off (False) + using_markers = False - # iterate over the input scripts - for input in input_list: + # iterate over the input scripts + for input in input_list: - # skip the input file if listed - if 'skip' in config: - if input in config['skip']: - logger.info(f"SKIPPED: {input} as specified in the configuration file {configFileName}") + # skip the input file if listed + if 'skip' in config: + if input in config['skip']: + logger.info(f"SKIPPED: {input} as specified in the configuration file {configFileName}") + test_id = test_id + 1 + continue + + str_t = "\nRunning " + input + f" ({test_id+1}/{num_tests})" + + result = TestResult(name=input, output="", time="", status="passed") + + if using_markers == True: + input_test = 'test.' + input + if os.path.isfile(input) == True: + if has_markers(input): + process_markers(input, input_test) + + else: + print(f"WARNING: {input} does not have REG markers") + input_markers = input + '.markers' + # if the input file with the REG markers does not exist + # attempt to plug in the REG markers before each run command + if os.path.isfile(input_markers) == False: + + cmd_str = "cp " + input + " " + input_markers + os.system(cmd_str) + generate_markers(input, input_markers) + process_markers(input_markers, input_test) + + str_t = "\nRunning " + input_test + f" ({test_id+1}/{num_tests})" + else: + input_test = input + + print(str_t) + print(f"-"*len(str_t)) + logger.info(str_t) + logger.info(f"-"*len(str_t)) + + # check if a log file exists in the current folder: log.DDMMMYY.basename.[nprocs] + basename = input_test.replace('in.','') + logfile_exist = False + + # if there are multiple log files for different number of procs, pick the maximum number + cmd_str = "ls log.*" + p = subprocess.run(cmd_str, shell=True, text=True, capture_output=True) + logfile_list = p.stdout.split('\n') + logfile_list.remove('') + + max_np = 1 + for file in logfile_list: + # looks for pattern log.{date}.{basename}.g++.{nprocs} + # get the date from the log files + date = file.split('.',2)[1] + pattern = f'log.{date}.{basename}.*' + if fnmatch.fnmatch(file, pattern): + p = file.rsplit('.', 1) + if max_np < int(p[1]): + max_np = int(p[1]) + logfile_exist = True + thermo_ref_file = file + + # if the maximum number of procs is different from the value in the configuration file + # then override the setting for this input script + saved_nprocs = config['nprocs'] + if max_np != int(config['nprocs']): + config['nprocs'] = str(max_np) + + if logfile_exist: + thermo_ref = extract_data_to_yaml(thermo_ref_file) + num_runs_ref = len(thermo_ref) + else: + logger.info(f"Cannot find a reference log file {thermo_ref_file} for {input_test}.") + # try to read in the thermo yaml output from the working directory + thermo_ref_file = 'thermo.' + input + '.yaml' + file_exist = os.path.isfile(thermo_ref_file) + if file_exist == True: + thermo_ref = extract_thermo(thermo_ref_file) + num_runs_ref = len(thermo_ref) + else: + logger.info(f"SKIPPED: {thermo_ref_file} does not exist in the working directory.") + result.status = "skipped due to missing the log file" + results.append(result) + test_id = test_id + 1 + continue + + # or more customizable with config.yaml + cmd_str, output, error, returncode = execute(lmp_binary, config, input_test) + + # restore the nprocs value in the configuration + config['nprocs'] = saved_nprocs + + # process error code from the run + if os.path.isfile("log.lammps") == False: + logger.info(f"ERROR: No log.lammps generated with {input_test} with return code {returncode}. Check the {log_file} for the run output.\n") + logger.info(f"\n{input_test}:") + logger.info(f"\n{error}") test_id = test_id + 1 continue - str_t = "\nRunning " + input + f" ({test_id+1}/{num_tests})" + # process thermo output from the run + thermo = extract_data_to_yaml("log.lammps") - result = TestResult(name=input, output="", time="", status="passed") - - if using_markers == True: - input_test = 'test.' + input - if os.path.isfile(input) == True: - if has_markers(input): - process_markers(input, input_test) - + num_runs = len(thermo) + if num_runs == 0: + logger.info(f"The run terminated with {input_test} gives the following output:\n") + logger.info(f"\n{output}") + if "Unrecognized" in output: + result.status = "unrecognized command" else: - print(f"WARNING: {input} does not have REG markers") - input_markers = input + '.markers' - # if the input file with the REG markers does not exist - # attempt to plug in the REG markers before each run command - if os.path.isfile(input_markers) == False: - - cmd_str = "cp " + input + " " + input_markers - os.system(cmd_str) - generate_markers(input, input_markers) - process_markers(input_markers, input_test) - - str_t = "\nRunning " + input_test + f" ({test_id+1}/{num_tests})" - else: - input_test = input - print(str_t) - print(f"-"*len(str_t)) - logger.info(str_t) - logger.info(f"-"*len(str_t)) + result.status = "error" + logger.info(f"ERROR: Failed with {input_test} due to {result.status}.\n") + results.append(result) + test_id = test_id + 1 + continue - # check if a log file exists in the current folder: log.DDMMMYY.basename.[nprocs] - basename = input_test.replace('in.','') - logfile_exist = False - - # if there are multiple log files for different number of procs, pick the maximum number - cmd_str = "ls log.*" - p = subprocess.run(cmd_str, shell=True, text=True, capture_output=True) - logfile_list = p.stdout.split('\n') - logfile_list.remove('') - - max_np = 1 - for file in logfile_list: - # looks for pattern log.{date}.{basename}.g++.{nprocs} - # get the date from the log files - date = file.split('.',2)[1] - pattern = f'log.{date}.{basename}.*' - if fnmatch.fnmatch(file, pattern): - p = file.rsplit('.', 1) - if max_np < int(p[1]): - max_np = int(p[1]) - logfile_exist = True - thermo_ref_file = file - - # if the maximum number of procs is different from the value in the configuration file - # then override the setting for this input script - saved_nprocs = config['nprocs'] - if max_np != int(config['nprocs']): - config['nprocs'] = str(max_np) - - if logfile_exist: - thermo_ref = extract_data_to_yaml(thermo_ref_file) - num_runs_ref = len(thermo_ref) - else: - logger.info(f"Cannot find reference log file with {pattern}.") - # try to read in the thermo yaml output from the working directory - thermo_ref_file = 'thermo.' + input + '.yaml' - file_exist = os.path.isfile(thermo_ref_file) - if file_exist == True: - thermo_ref = extract_thermo(thermo_ref_file) - num_runs_ref = len(thermo_ref) - else: - logger.info(f"SKIPPED: {thermo_ref_file} does not exist in the working directory.") - result.status = "skipped due to missing the log file" + print(f"Comparing thermo output from log.lammps against the reference log file {thermo_ref_file}") + if num_runs != num_runs_ref: + logger.info(f"ERROR: Number of runs in log.lammps ({num_runs}) is not the same as that in the reference log ({num_runs_ref})") + result.status = "error" results.append(result) test_id = test_id + 1 continue - # using the LAMMPS python module (for single-proc runs) - # lmp = lammps() - # lmp.file(input_test) - - # or more customizable with config.yaml - cmd_str, output, error, returncode = execute(lmp_binary, config, input_test) - - # restore the nprocs value in the configuration - config['nprocs'] = saved_nprocs - - # process error code from the run - if os.path.isfile("log.lammps") == False: - logger.info(f"ERROR: No log.lammps generated with {input_test} with return code {returncode}. Check the {log_file} for the run output.\n") - logger.info(f"\n{input_test}:") - logger.info(f"\n{error}") - test_id = test_id + 1 - continue - - # process thermo output - thermo = extract_data_to_yaml("log.lammps") - - num_runs = len(thermo) - if num_runs == 0: + # comparing output vs reference values + width = 20 + if verbose == True: + print("Quantities".ljust(width) + "Output".center(width) + "Reference".center(width) + + "Abs Diff Check".center(width) + "Rel Diff Check".center(width)) - logger.info(f"The run terminated with {input_test} gives the following output:\n") - logger.info(f"\n{output}") - if "Unrecognized" in output: - result.status = "unrecognized command" - else: - result.status = "error" - logger.info(f"ERROR: Failed with {input_test} due to {result.status}.\n") + # check if overrides for this input scipt is specified + overrides = {} + if 'overrides' in config: + if input_test in config['overrides']: + overrides = config['overrides'][input_test] + + # iterate through all num_runs + + num_abs_failed = 0 + num_rel_failed = 0 + failed_abs_output = [] + failed_rel_output = [] + num_checks = 0 + + for irun in range(num_runs): + num_fields = len(thermo[irun]['keywords']) + + # get the total number of the thermo output lines + nthermo_steps = len(thermo[irun]['data']) + + # get the output at the last timestep + thermo_step = nthermo_steps - 1 + + # iterate over the fields + for i in range(num_fields): + quantity = thermo[irun]['keywords'][i] + + val = thermo[irun]['data'][thermo_step][i] + ref = thermo_ref[irun]['data'][thermo_step][i] + abs_diff = abs(float(val) - float(ref)) + + if abs(float(ref)) > EPSILON: + rel_diff = abs(float(val) - float(ref))/abs(float(ref)) + else: + rel_diff = abs(float(val) - float(ref))/abs(float(ref)+nugget) + + abs_diff_check = "PASSED" + rel_diff_check = "PASSED" + + if quantity in config['tolerance'] or quantity in overrides: + + if quantity in config['tolerance']: + abs_tol = float(config['tolerance'][quantity]['abs']) + rel_tol = float(config['tolerance'][quantity]['rel']) + + # overrides the global tolerance values if specified + if quantity in overrides: + abs_tol = float(overrides[quantity]['abs']) + rel_tol = float(overrides[quantity]['rel']) + + num_checks = num_checks + 2 + if abs_diff > abs_tol: + abs_diff_check = "FAILED" + reason = f"Run {irun}: {quantity}: actual ({abs_diff:0.2e}) > expected ({abs_tol:0.2e})" + failed_abs_output.append(f"{reason}") + num_abs_failed = num_abs_failed + 1 + if rel_diff > rel_tol: + rel_diff_check = "FAILED" + reason = f"Run {irun}: {quantity}: actual ({rel_diff:0.2e}) > expected ({rel_tol:0.2e})" + failed_rel_output.append(f"{reason}") + num_rel_failed = num_rel_failed + 1 + else: + # N/A means that tolerances are not defined in the config file + abs_diff_check = "N/A" + rel_diff_check = "N/A" + + if verbose == True and abs_diff_check != "N/A" and rel_diff_check != "N/A": + print(f"{thermo[irun]['keywords'][i].ljust(width)} {str(val).rjust(20)} {str(ref).rjust(20)} " + "{abs_diff_check.rjust(20)} {rel_diff_check.rjust(20)}") + + if num_abs_failed > 0: + print(f"{num_abs_failed} absolute diff checks failed with the specified tolerances.") + result.status = "failed" + if verbose == True: + for i in failed_abs_output: + print(f"- {i}") + if num_rel_failed > 0: + print(f"{num_rel_failed} relative diff checks failed with the specified tolerances.") + result.status = "failed" + if verbose == True: + for i in failed_rel_output: + print(f"- {i}") + if num_abs_failed == 0 and num_rel_failed == 0: + print(f"All {num_checks} checks passed.") + result.status = "passed" + num_passed = num_passed + 1 + results.append(result) + + str_t = f"Finished " + input_test + print(str_t) + print("-"*(5*width+4)) test_id = test_id + 1 - continue - print(f"Comparing thermo output from log.lammps against the reference log file {thermo_ref_file}") - if num_runs != num_runs_ref: - logger.info(f"ERROR: Number of runs in log.lammps ({num_runs}) is not the same as that in the reference log ({num_runs_ref})") - result.status = "error" - results.append(result) - test_id = test_id + 1 - continue + # remove the annotated input script + if removeAnnotatedInput == True: + cmd_str = "rm " + input_test + os.system(cmd_str) - # comparing output vs reference values - width = 20 - if verbose == True: - print("Quantities".ljust(width) + "Output".center(width) + "Reference".center(width) + - "Abs Diff Check".center(width) + "Rel Diff Check".center(width)) - - # check if overrides for this input scipt is specified - overrides = {} - if 'overrides' in config: - if input_test in config['overrides']: - overrides = config['overrides'][input_test] - - # iterate through all num_runs - - num_abs_failed = 0 - num_rel_failed = 0 - failed_abs_output = [] - failed_rel_output = [] - num_checks = 0 - - for irun in range(num_runs): - num_fields = len(thermo[irun]['keywords']) - - # get the total number of the thermo output lines - nthermo_steps = len(thermo[irun]['data']) - - # get the output at the last timestep - thermo_step = nthermo_steps - 1 - - # iterate over the fields - for i in range(num_fields): - quantity = thermo[irun]['keywords'][i] - - val = thermo[irun]['data'][thermo_step][i] - ref = thermo_ref[irun]['data'][thermo_step][i] - abs_diff = abs(float(val) - float(ref)) - - if abs(float(ref)) > EPSILON: - rel_diff = abs(float(val) - float(ref))/abs(float(ref)) - else: - rel_diff = abs(float(val) - float(ref))/abs(float(ref)+nugget) - - abs_diff_check = "PASSED" - rel_diff_check = "PASSED" - - if quantity in config['tolerance'] or quantity in overrides: - - if quantity in config['tolerance']: - abs_tol = float(config['tolerance'][quantity]['abs']) - rel_tol = float(config['tolerance'][quantity]['rel']) - - # overrides the global tolerance values if specified - if quantity in overrides: - abs_tol = float(overrides[quantity]['abs']) - rel_tol = float(overrides[quantity]['rel']) - - num_checks = num_checks + 2 - if abs_diff > abs_tol: - abs_diff_check = "FAILED" - reason = f"Run {irun}: {quantity}: actual ({abs_diff:0.2e}) > expected ({abs_tol:0.2e})" - failed_abs_output.append(f"{reason}") - num_abs_failed = num_abs_failed + 1 - if rel_diff > rel_tol: - rel_diff_check = "FAILED" - reason = f"Run {irun}: {quantity}: actual ({rel_diff:0.2e}) > expected ({rel_tol:0.2e})" - failed_rel_output.append(f"{reason}") - num_rel_failed = num_rel_failed + 1 - else: - # N/A means that tolerances are not defined in the config file - abs_diff_check = "N/A" - rel_diff_check = "N/A" - - if verbose == True and abs_diff_check != "N/A" and rel_diff_check != "N/A": - print(f"{thermo[irun]['keywords'][i].ljust(width)} {str(val).rjust(20)} {str(ref).rjust(20)} " - "{abs_diff_check.rjust(20)} {rel_diff_check.rjust(20)}") - - if num_abs_failed > 0: - print(f"{num_abs_failed} absolute diff checks failed with the specified tolerances.") - result.status = "failed" - if verbose == True: - for i in failed_abs_output: - print(f"- {i}") - if num_rel_failed > 0: - print(f"{num_rel_failed} relative diff checks failed with the specified tolerances.") - result.status = "failed" - if verbose == True: - for i in failed_rel_output: - print(f"- {i}") - if num_abs_failed == 0 and num_rel_failed == 0: - print(f"All {num_checks} checks passed.") - result.status = "passed" - num_passed = num_passed + 1 - - results.append(result) - - str_t = f"Finished " + input_test - print(str_t) - print("-"*(5*width+4)) - test_id = test_id + 1 - - # remove the annotated input script - if removeAnnotatedInput == True: - cmd_str = "rm " + input_test - os.system(cmd_str) - - return num_passed + return num_passed ''' TODO: - - automate annotating the example input scripts if thermo style is multi (e.g. examples/peptide) + + ''' if __name__ == "__main__": @@ -627,24 +645,15 @@ if __name__ == "__main__": p = subprocess.run(cmd_str, shell=True, text=True, capture_output=True) input_list = p.stdout.split('\n') input_list.remove("") + # find out which folder to cd into to run the input script for input in input_list: folder = input.rsplit('/', 1)[0] folder_list.append(folder) print(f"There are {len(input_list)} input scripts in total under the {example_toplevel} folder.") + # divide the list of input scripts into num_workers chunks sublists = divide_into_N(input_list, num_workers) - ''' - # getting the list of all the subfolders - cmd_str = f"ls -d {example_toplevel} " - p = subprocess.run(cmd_str, shell=True, text=True, capture_output=True) - folder_list = p.stdout.split('\n') - folder_list.remove("") - print(f"There are {len(folder_list)} subfolders in total under the {example_toplevel} folder.") - - # divide the list of subfolders into num_workers chunks - sublists = divide_into_N(folder_list, num_workers) - ''' # if only statistics, not running anything if dry_run == True: @@ -655,10 +664,12 @@ if __name__ == "__main__": test_cases = [] # if the example folders are not specified from the command-line argument --example-folders - # then use the --example-top-folder + # then use the path from --example-top-folder if len(example_subfolders) == 0: - # input file list + # get the input file list, for now the first in the sublist + # TODO: generate a list of tuples, each tuple contains a folder list for a worker, + # then use multiprocessing.Pool starmap() folder_list = [] for input in sublists[0]: folder = input.rsplit('/', 1)[0] @@ -668,82 +679,9 @@ if __name__ == "__main__": example_subfolders = folder_list - ''' - example_subfolders = sublists[0] - ''' - ''' - example_subfolders.append("../../examples/melt") - example_subfolders.append('../../examples/flow') - example_subfolders.append('../../examples/indent') - example_subfolders.append('../../examples/shear') - example_subfolders.append('../../examples/steinhardt') - - # prd log file parsing issue - # neb log file parsing issue - # snap log files obsolete? - - # append the example subfolders depending on the installed packages - if 'ASPHERE' in packages: - #example_subfolders.append('../../examples/ASPHERE/ellipsoid') - example_subfolders.append('../../examples/ellipse') - - if 'CORESHELL' in packages: - example_subfolders.append('../../examples/coreshell') - - if 'MOLECULE' in packages: - example_subfolders.append('../../examples/micelle') - # peptide thermo_style as multi - #example_subfolders.append('../../examples/peptide') - - if 'GRANULAR' in packages: - example_subfolders.append('../../examples/granular') - example_subfolders.append('../../examples/pour') - - if 'AMOEBA' in packages: - example_subfolders.append('../../examples/amoeba') - - if 'BODY' in packages: - example_subfolders.append('../../examples/body') - - if 'BPM' in packages: - example_subfolders.append('../../examples/bpm/impact') - example_subfolders.append('../../examples/bpm/pour') - - if 'COLLOID' in packages: - example_subfolders.append('../../examples/colloid') - - if 'CRACK' in packages: - example_subfolders.append('../../examples/crack') - - if 'DIELECTRIC' in packages: - example_subfolders.append('../../examples/PACKAGES/dielectric') - - if 'DIPOLE' in packages: - example_subfolders.append('../../examples/dipole') - - if 'DPD-BASIC' in packages: - example_subfolders.append('../../examples/PACKAGES/dpd-basic/dpd') - example_subfolders.append('../../examples/PACKAGES/dpd-basic/dpdext') - example_subfolders.append('../../examples/PACKAGES/dpd-basic/dpd_tstat') - example_subfolders.append('../../examples/PACKAGES/dpd-basic/dpdext_tstat') - - if 'MANYBODY' in packages: - example_subfolders.append('../../examples/tersoff') - example_subfolders.append('../../examples/vashishta') - example_subfolders.append('../../examples/threebody') - - if 'RIGID' in packages: - example_subfolders.append('../../examples/rigid') - - if 'SNAP' in packages: - example_subfolders.append('../../examples/snap') - - if 'SRD' in packages: - example_subfolders.append('../../examples/srd') - ''' - all_results = [] - # default setting + + # default setting is to use inplace_input if inplace_input == True: # save current working dir p = subprocess.run("pwd", shell=True, text=True, capture_output=True) @@ -754,7 +692,6 @@ if __name__ == "__main__": # change dir to a folder under examples/, need to use os.chdir() # TODO: loop through the subfolders under examples/, depending on the installed packages - ''' args = [] for i in range(num_workers): @@ -766,7 +703,6 @@ if __name__ == "__main__": total_tests = 0 passed_tests = 0 - for directory in example_subfolders: p = subprocess.run("pwd", shell=True, text=True, capture_output=True) @@ -786,6 +722,7 @@ if __name__ == "__main__": num_passed = iterate(lmp_binary, input_list, config, results) passed_tests += num_passed + # append the results to the all_results list all_results.extend(results) # get back to the working dir @@ -798,12 +735,15 @@ if __name__ == "__main__": results = [] passed_tests = iterate(input_list, config, results) + all_results.extend(results) + + # print out summary print("Summary:") print(f" - {passed_tests} numerical tests passed / {total_tests} tests") print(f" - Details are given in {output_file}.") - - # generate a JUnit XML file + # optional: need to check if junit_xml packaged is already installed in the env + # generate a JUnit XML file with open(output_file, 'w') as f: test_cases = [] for result in all_results: From 695f25521dee4005923da129f0fdb4c94d82814e Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Sun, 21 Jul 2024 10:21:14 -0500 Subject: [PATCH 055/499] Cleaned up and fixed issues with in_place = False (using the provided in.lj for debugging) --- tools/regression-tests/run_tests.py | 59 +++++++++++++++-------------- 1 file changed, 30 insertions(+), 29 deletions(-) diff --git a/tools/regression-tests/run_tests.py b/tools/regression-tests/run_tests.py index f38ebbdf70..8c76091e3f 100644 --- a/tools/regression-tests/run_tests.py +++ b/tools/regression-tests/run_tests.py @@ -45,9 +45,9 @@ Example usage: ''' import os -import sys import datetime import fnmatch +import re import subprocess from argparse import ArgumentParser @@ -390,7 +390,7 @@ def iterate(lmp_binary, input_list, config, results, removeAnnotatedInput=False, thermo_ref = extract_data_to_yaml(thermo_ref_file) num_runs_ref = len(thermo_ref) else: - logger.info(f"Cannot find a reference log file {thermo_ref_file} for {input_test}.") + logger.info(f"Cannot find a reference log file for {input_test}.") # try to read in the thermo yaml output from the working directory thermo_ref_file = 'thermo.' + input + '.yaml' file_exist = os.path.isfile(thermo_ref_file) @@ -549,11 +549,6 @@ def iterate(lmp_binary, input_list, config, results, removeAnnotatedInput=False, return num_passed -''' - TODO: - - -''' if __name__ == "__main__": # default values @@ -613,7 +608,7 @@ if __name__ == "__main__": with open(configFileName, 'r') as f: config = yaml.load(f, Loader=Loader) absolute_path = os.path.abspath(configFileName) - print(f"Regression tests with settings defined in the configuration file {absolute_path}") + print(f"\nRegression tests with settings defined in the configuration file:\n {absolute_path}") # check if lmp_binary is specified in the config yaml if lmp_binary == "": @@ -625,17 +620,17 @@ if __name__ == "__main__": # print out the binary info packages, operating_system, GitInfo, compile_flags = get_lammps_build_configuration(lmp_binary) - print("LAMMPS build info:") - print(f"- {operating_system}") - print(f"- {GitInfo}") - print(f"- Active compile flags: {compile_flags}") - print(f"- List of {len(packages)} installed packages: {packages}") + print("\nLAMMPS build info:") + print(f" - {operating_system}") + print(f" - {GitInfo}") + print(f" - Active compile flags: {compile_flags}") + print(f" - List of {len(packages)} installed packages: {packages}") if len(example_subfolders) > 0: - print("- Example folders to test:") + print(" - Example folders to test:") print(example_subfolders) if example_toplevel != "": - print("- Top-level example folder:") + print(" - Top-level example folder:") print(example_toplevel) folder_list = [] @@ -667,17 +662,23 @@ if __name__ == "__main__": # then use the path from --example-top-folder if len(example_subfolders) == 0: - # get the input file list, for now the first in the sublist - # TODO: generate a list of tuples, each tuple contains a folder list for a worker, - # then use multiprocessing.Pool starmap() - folder_list = [] - for input in sublists[0]: - folder = input.rsplit('/', 1)[0] - # unique folders in the list - if folder not in folder_list: - folder_list.append(folder) + # need top level specified + if len(example_toplevel) != 0: + # get the input file list, for now the first in the sublist + # TODO: generate a list of tuples, each tuple contains a folder list for a worker, + # then use multiprocessing.Pool starmap() + folder_list = [] + for input in sublists[0]: + folder = input.rsplit('/', 1)[0] + # unique folders in the list + if folder not in folder_list: + folder_list.append(folder) + + example_subfolders = folder_list + + else: + inplace_input = False - example_subfolders = folder_list all_results = [] @@ -687,7 +688,7 @@ if __name__ == "__main__": p = subprocess.run("pwd", shell=True, text=True, capture_output=True) pwd = p.stdout.split('\n')[0] pwd = os.path.abspath(pwd) - print("Working directory: " + pwd) + print("\nWorking directory: " + pwd) # change dir to a folder under examples/, need to use os.chdir() # TODO: loop through the subfolders under examples/, depending on the installed packages @@ -733,14 +734,14 @@ if __name__ == "__main__": input_list=['in.lj'] total_tests = len(input_list) results = [] - passed_tests = iterate(input_list, config, results) + passed_tests = iterate(lmp_binary, input_list, config, results) all_results.extend(results) # print out summary - print("Summary:") + print("\nSummary:") print(f" - {passed_tests} numerical tests passed / {total_tests} tests") - print(f" - Details are given in {output_file}.") + print(f" - Details are given in {output_file}.\n") # optional: need to check if junit_xml packaged is already installed in the env # generate a JUnit XML file From 3ddb20285347803f4d516a0eb58bcc930f2b5ba4 Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Sun, 21 Jul 2024 10:32:44 -0500 Subject: [PATCH 056/499] Removed the unnecessary thermo yaml file under examples/melt --- examples/melt/thermo.in.melt.yaml | 30 ------------------------------ 1 file changed, 30 deletions(-) delete mode 100644 examples/melt/thermo.in.melt.yaml diff --git a/examples/melt/thermo.in.melt.yaml b/examples/melt/thermo.in.melt.yaml deleted file mode 100644 index ecb38a615b..0000000000 --- a/examples/melt/thermo.in.melt.yaml +++ /dev/null @@ -1,30 +0,0 @@ ---- -keywords: ['Step', 'Temp', 'KinEng', 'PotEng', 'E_bond', 'E_angle', 'E_dihed', 'E_impro', 'E_vdwl', 'E_coul', 'E_long', 'Press', ] -data: - - [0, 3, 4.498875, -6.77336805325309, 0, 0, 0, 0, -6.77336805325309, 0, 0, -3.70335042008559, ] - - [10, 2.10321748289327, 3.15403751778382, -5.43205056762964, 0, 0, 0, 0, -5.43205056762964, 0, 0, 2.44664612874199, ] - - [20, 1.66698827387667, 2.4998572902123, -4.78557898994314, 0, 0, 0, 0, -4.78557898994314, 0, 0, 5.7194842453284, ] - - [30, 1.64463591181311, 2.46633712925273, -4.75014983253114, 0, 0, 0, 0, -4.75014983253114, 0, 0, 5.83511134604229, ] - - [40, 1.65983694888923, 2.48913298447801, -4.77212731730918, 0, 0, 0, 0, -4.77212731730918, 0, 0, 5.71855964813656, ] - - [50, 1.68428652677302, 2.52579818271199, -4.80824944183235, 0, 0, 0, 0, -4.80824944183235, 0, 0, 5.5666131491923, ] - - [60, 1.66815815080248, 2.50161166689717, -4.78367061989279, 0, 0, 0, 0, -4.78367061989279, 0, 0, 5.67528005338882, ] - - [70, 1.66402179226008, 2.49540868021802, -4.77686685471957, 0, 0, 0, 0, -4.77686685471957, 0, 0, 5.71440814999079, ] - - [80, 1.6463068175025, 2.46884286119719, -4.7503425133881, 0, 0, 0, 0, -4.7503425133881, 0, 0, 5.82878230162724, ] - - [90, 1.65213476173072, 2.47758259206044, -4.75887395274472, 0, 0, 0, 0, -4.75887395274472, 0, 0, 5.78857522212723, ] - - [100, 1.67125773589965, 2.50625988219851, -4.78756088755821, 0, 0, 0, 0, -4.78756088755821, 0, 0, 5.66139134808918, ] - - [110, 1.63826089869192, 2.45677700020087, -4.73847959372321, 0, 0, 0, 0, -4.73847959372321, 0, 0, 5.83433671147024, ] - - [120, 1.66397998337157, 2.49534598256359, -4.77733017817545, 0, 0, 0, 0, -4.77733017817545, 0, 0, 5.7161276162825, ] - - [130, 1.64420426664086, 2.46568982336129, -4.74721609415452, 0, 0, 0, 0, -4.74721609415452, 0, 0, 5.85416096284122, ] - - [140, 1.63799069414866, 2.45637179471268, -4.73761038924631, 0, 0, 0, 0, -4.73761038924631, 0, 0, 5.8924664923107, ] - - [150, 1.64447506913092, 2.46609592554545, -4.74710336860059, 0, 0, 0, 0, -4.74710336860059, 0, 0, 5.86142109924274, ] - - [160, 1.66028563222537, 2.48980584122597, -4.77053696912806, 0, 0, 0, 0, -4.77053696912806, 0, 0, 5.78149200803179, ] - - [170, 1.64800156341178, 2.47138434453138, -4.75152678764742, 0, 0, 0, 0, -4.75152678764742, 0, 0, 5.87559878509103, ] - - [180, 1.61506777079168, 2.42199600577348, -4.70280109442303, 0, 0, 0, 0, -4.70280109442303, 0, 0, 6.06457648357222, ] - - [190, 1.65753628644168, 2.48568285355511, -4.76714288367232, 0, 0, 0, 0, -4.76714288367232, 0, 0, 5.81285286411193, ] - - [200, 1.64715424139984, 2.47011367925923, -4.75090528585447, 0, 0, 0, 0, -4.75090528585447, 0, 0, 5.88054312674685, ] - - [210, 1.63561771848911, 2.45281322108923, -4.73307042686537, 0, 0, 0, 0, -4.73307042686537, 0, 0, 5.98187394543464, ] - - [220, 1.63598264224576, 2.4533604698778, -4.73411363245931, 0, 0, 0, 0, -4.73411363245931, 0, 0, 5.99506689751106, ] - - [230, 1.64254851953143, 2.46320682360233, -4.74376812701158, 0, 0, 0, 0, -4.74376812701158, 0, 0, 5.92494093901652, ] - - [240, 1.64699582794229, 2.46987611847796, -4.75091222082099, 0, 0, 0, 0, -4.75091222082099, 0, 0, 5.8750140904026, ] - - [250, 1.66455966684989, 2.49621529039977, -4.77743273563228, 0, 0, 0, 0, -4.77743273563228, 0, 0, 5.75260890051261, ] -... From 47c6f1633cb434216c61065c4c9afc961858b6e3 Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Sun, 21 Jul 2024 10:34:23 -0500 Subject: [PATCH 057/499] Reverted the changes to examples/melt/in.melt, no need to add #REG --- examples/melt/in.melt | 2 -- 1 file changed, 2 deletions(-) diff --git a/examples/melt/in.melt b/examples/melt/in.melt index e7fb70f2fe..f169dc2ffc 100644 --- a/examples/melt/in.melt +++ b/examples/melt/in.melt @@ -30,6 +30,4 @@ fix 1 all nve #dump_modify 3 pad 3 thermo 50 - #REG:ADD thermo 50 - #REG:ADD thermo_style yaml run 250 From ca859c1d173ffcbd3e8924094f230247783832b0 Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Sun, 21 Jul 2024 16:22:11 -0500 Subject: [PATCH 058/499] Added progress to track the tests processed --- tools/regression-tests/run_tests.py | 42 ++++++++++++++++++++++------- 1 file changed, 32 insertions(+), 10 deletions(-) diff --git a/tools/regression-tests/run_tests.py b/tools/regression-tests/run_tests.py index 8c76091e3f..8adccf5be4 100644 --- a/tools/regression-tests/run_tests.py +++ b/tools/regression-tests/run_tests.py @@ -305,7 +305,7 @@ def has_markers(inputFileName): results = pool.starmap(func, args) ''' -def iterate(lmp_binary, input_list, config, results, removeAnnotatedInput=False, output=None): +def iterate(lmp_binary, input_list, config, results, working_dir, removeAnnotatedInput=False, output=None): EPSILON = np.float64(config['epsilon']) nugget = float(config['nugget']) @@ -316,13 +316,23 @@ def iterate(lmp_binary, input_list, config, results, removeAnnotatedInput=False, # using REG-commented input scripts, now turned off (False) using_markers = False + progress_file = working_dir + "/progress.txt" + progress = None + # iterate over the input scripts for input in input_list: + if os.path.isfile(progress_file) == True: + progress = open(progress_file, "a") + else: + progress = open(progress_file, "w") + # skip the input file if listed if 'skip' in config: if input in config['skip']: logger.info(f"SKIPPED: {input} as specified in the configuration file {configFileName}") + progress.write(f"{input}: skipped\n") + progress.close() test_id = test_id + 1 continue @@ -401,6 +411,8 @@ def iterate(lmp_binary, input_list, config, results, removeAnnotatedInput=False, logger.info(f"SKIPPED: {thermo_ref_file} does not exist in the working directory.") result.status = "skipped due to missing the log file" results.append(result) + progress.write(f"{input}: skipped\n") + progress.close() test_id = test_id + 1 continue @@ -415,6 +427,8 @@ def iterate(lmp_binary, input_list, config, results, removeAnnotatedInput=False, logger.info(f"ERROR: No log.lammps generated with {input_test} with return code {returncode}. Check the {log_file} for the run output.\n") logger.info(f"\n{input_test}:") logger.info(f"\n{error}") + progress.write(f"{input}: error\n") + progress.close() test_id = test_id + 1 continue @@ -431,6 +445,8 @@ def iterate(lmp_binary, input_list, config, results, removeAnnotatedInput=False, result.status = "error" logger.info(f"ERROR: Failed with {input_test} due to {result.status}.\n") results.append(result) + progress.write(f"{input}: error\n") + progress.close() test_id = test_id + 1 continue @@ -439,6 +455,8 @@ def iterate(lmp_binary, input_list, config, results, removeAnnotatedInput=False, logger.info(f"ERROR: Number of runs in log.lammps ({num_runs}) is not the same as that in the reference log ({num_runs_ref})") result.status = "error" results.append(result) + progress.write(f"{input}: error\n") + progress.close() test_id = test_id + 1 continue @@ -537,7 +555,10 @@ def iterate(lmp_binary, input_list, config, results, removeAnnotatedInput=False, results.append(result) - str_t = f"Finished " + input_test + progress.write(f"{input}: completed\n") + progress.close() + + str_t = f"Completed " + input_test print(str_t) print("-"*(5*width+4)) test_id = test_id + 1 @@ -682,13 +703,14 @@ if __name__ == "__main__": all_results = [] + # save current working dir + p = subprocess.run("pwd", shell=True, text=True, capture_output=True) + pwd = p.stdout.split('\n')[0] + pwd = os.path.abspath(pwd) + print("\nWorking directory: " + pwd) + # default setting is to use inplace_input if inplace_input == True: - # save current working dir - p = subprocess.run("pwd", shell=True, text=True, capture_output=True) - pwd = p.stdout.split('\n')[0] - pwd = os.path.abspath(pwd) - print("\nWorking directory: " + pwd) # change dir to a folder under examples/, need to use os.chdir() # TODO: loop through the subfolders under examples/, depending on the installed packages @@ -706,7 +728,7 @@ if __name__ == "__main__": for directory in example_subfolders: - p = subprocess.run("pwd", shell=True, text=True, capture_output=True) + # change to the directory where the input script and data files are located print("\nEntering " + directory) os.chdir(directory) @@ -720,7 +742,7 @@ if __name__ == "__main__": # iterate through the input scripts results = [] - num_passed = iterate(lmp_binary, input_list, config, results) + num_passed = iterate(lmp_binary, input_list, config, results, pwd) passed_tests += num_passed # append the results to the all_results list @@ -734,7 +756,7 @@ if __name__ == "__main__": input_list=['in.lj'] total_tests = len(input_list) results = [] - passed_tests = iterate(lmp_binary, input_list, config, results) + passed_tests = iterate(lmp_binary, input_list, config, results, pwd) all_results.extend(results) From 36665683d415a3a772e8d05d6a09863005ac57d3 Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Sun, 21 Jul 2024 16:57:08 -0500 Subject: [PATCH 059/499] Updated progress tracking --- tools/regression-tests/run_tests.py | 19 ++++++++++++------- 1 file changed, 12 insertions(+), 7 deletions(-) diff --git a/tools/regression-tests/run_tests.py b/tools/regression-tests/run_tests.py index 8adccf5be4..66fbb39cb4 100644 --- a/tools/regression-tests/run_tests.py +++ b/tools/regression-tests/run_tests.py @@ -305,7 +305,7 @@ def has_markers(inputFileName): results = pool.starmap(func, args) ''' -def iterate(lmp_binary, input_list, config, results, working_dir, removeAnnotatedInput=False, output=None): +def iterate(lmp_binary, input_list, config, results, progress_file, removeAnnotatedInput=False, output=None): EPSILON = np.float64(config['epsilon']) nugget = float(config['nugget']) @@ -316,15 +316,12 @@ def iterate(lmp_binary, input_list, config, results, working_dir, removeAnnotate # using REG-commented input scripts, now turned off (False) using_markers = False - progress_file = working_dir + "/progress.txt" - progress = None - # iterate over the input scripts for input in input_list: if os.path.isfile(progress_file) == True: progress = open(progress_file, "a") - else: + else: progress = open(progress_file, "w") # skip the input file if listed @@ -598,6 +595,8 @@ if __name__ == "__main__": help="Generating reference data") parser.add_argument("--verbose",dest="verbose", action='store_true', default=False, help="Verbose output") + parser.add_argument("--resume",dest="resume", action='store_true', default=False, + help="Resume the test run") parser.add_argument("--output",dest="output", default=output_file, help="Output file") parser.add_argument("--logfile",dest="logfile", default=log_file, help="Log file") parser.add_argument("--dry-run",dest="dry_run", action='store_true', default=False, @@ -620,6 +619,7 @@ if __name__ == "__main__": verbose = args.verbose log_file = args.logfile dry_run = args.dry_run + resume = args.resume # logging logger = logging.getLogger(__name__) @@ -709,6 +709,11 @@ if __name__ == "__main__": pwd = os.path.abspath(pwd) print("\nWorking directory: " + pwd) + progress_file = pwd + "/progress.txt" + if resume == False: + progress = open(progress_file, "w") + progress.close() + # default setting is to use inplace_input if inplace_input == True: @@ -742,7 +747,7 @@ if __name__ == "__main__": # iterate through the input scripts results = [] - num_passed = iterate(lmp_binary, input_list, config, results, pwd) + num_passed = iterate(lmp_binary, input_list, config, results, progress_file) passed_tests += num_passed # append the results to the all_results list @@ -756,7 +761,7 @@ if __name__ == "__main__": input_list=['in.lj'] total_tests = len(input_list) results = [] - passed_tests = iterate(lmp_binary, input_list, config, results, pwd) + passed_tests = iterate(lmp_binary, input_list, config, results, progress_file) all_results.extend(results) From 7aaa5edf2926c26465f527e0b48d23b4c5983c71 Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Sun, 21 Jul 2024 17:56:10 -0500 Subject: [PATCH 060/499] Updated progress tracking to skip completed tests --- tools/regression-tests/run_tests.py | 49 +++++++++++++++++++++++------ 1 file changed, 39 insertions(+), 10 deletions(-) diff --git a/tools/regression-tests/run_tests.py b/tools/regression-tests/run_tests.py index 66fbb39cb4..ab7f4470d9 100644 --- a/tools/regression-tests/run_tests.py +++ b/tools/regression-tests/run_tests.py @@ -290,6 +290,15 @@ def has_markers(inputFileName): Iterate over a list of input files using the given lmp_binary, the testing configuration return test results, as a list of TestResult instances + lmp_binary : full path to the LAMMPS binary + input_folder : the absolute path to the input files + input_list : list of the input scripts under the input_folder + config : the dict that contains the test configuration + results : the list of TestResult objects + progress_file: yaml file that stores the tested input script and status + last_progress: the dict that show the status of the last tests + + NOTE: To map a function to individual workers: def func(input1, input2, output): @@ -305,7 +314,7 @@ def has_markers(inputFileName): results = pool.starmap(func, args) ''' -def iterate(lmp_binary, input_list, config, results, progress_file, removeAnnotatedInput=False, output=None): +def iterate(lmp_binary, input_folder, input_list, config, results, progress_file, last_progress=None, removeAnnotatedInput=False, output=None): EPSILON = np.float64(config['epsilon']) nugget = float(config['nugget']) @@ -328,11 +337,22 @@ def iterate(lmp_binary, input_list, config, results, progress_file, removeAnnota if 'skip' in config: if input in config['skip']: logger.info(f"SKIPPED: {input} as specified in the configuration file {configFileName}") - progress.write(f"{input}: skipped\n") + progress.write(f"{input}: {{ folder: {input_folder}, status: skipped }}\n") progress.close() test_id = test_id + 1 continue + # also skip if the test already completed + if input in last_progress: + status = last_progress[input]['status'] + if status == 'completed': + logger.info(f"SKIPPED: {input} marked as completed in the progress file {progress_file}") + print(f"SKIPPED: {input} marked as completed in the progress file {progress_file}") + progress.close() + test_id = test_id + 1 + + continue + str_t = "\nRunning " + input + f" ({test_id+1}/{num_tests})" result = TestResult(name=input, output="", time="", status="passed") @@ -408,7 +428,7 @@ def iterate(lmp_binary, input_list, config, results, progress_file, removeAnnota logger.info(f"SKIPPED: {thermo_ref_file} does not exist in the working directory.") result.status = "skipped due to missing the log file" results.append(result) - progress.write(f"{input}: skipped\n") + progress.write(f"{input}: {{ folder: {input_folder}, status: skipped }}\n") progress.close() test_id = test_id + 1 continue @@ -424,7 +444,7 @@ def iterate(lmp_binary, input_list, config, results, progress_file, removeAnnota logger.info(f"ERROR: No log.lammps generated with {input_test} with return code {returncode}. Check the {log_file} for the run output.\n") logger.info(f"\n{input_test}:") logger.info(f"\n{error}") - progress.write(f"{input}: error\n") + progress.write(f"{input}: {{ folder: {input_folder}, status: error }}\n") progress.close() test_id = test_id + 1 continue @@ -442,7 +462,7 @@ def iterate(lmp_binary, input_list, config, results, progress_file, removeAnnota result.status = "error" logger.info(f"ERROR: Failed with {input_test} due to {result.status}.\n") results.append(result) - progress.write(f"{input}: error\n") + progress.write(f"{input}: {{ folder: {input_folder}, status: error }}\n") progress.close() test_id = test_id + 1 continue @@ -452,7 +472,7 @@ def iterate(lmp_binary, input_list, config, results, progress_file, removeAnnota logger.info(f"ERROR: Number of runs in log.lammps ({num_runs}) is not the same as that in the reference log ({num_runs_ref})") result.status = "error" results.append(result) - progress.write(f"{input}: error\n") + progress.write(f"{input}: {{ folder: {input_folder}, status: error }}\n") progress.close() test_id = test_id + 1 continue @@ -552,7 +572,7 @@ def iterate(lmp_binary, input_list, config, results, progress_file, removeAnnota results.append(result) - progress.write(f"{input}: completed\n") + progress.write(f"{input}: {{ folder: {input_folder}, status: completed }}\n") progress.close() str_t = f"Completed " + input_test @@ -630,6 +650,7 @@ if __name__ == "__main__": config = yaml.load(f, Loader=Loader) absolute_path = os.path.abspath(configFileName) print(f"\nRegression tests with settings defined in the configuration file:\n {absolute_path}") + f.close() # check if lmp_binary is specified in the config yaml if lmp_binary == "": @@ -709,10 +730,18 @@ if __name__ == "__main__": pwd = os.path.abspath(pwd) print("\nWorking directory: " + pwd) - progress_file = pwd + "/progress.txt" + progress_file = pwd + "/progress.yaml" + last_progress = {} if resume == False: progress = open(progress_file, "w") progress.close() + else: + try: + progress = open(progress_file, "r") + last_progress = yaml.load(progress, Loader=Loader) + progress.close() + except Exception: + print(f"Cannot open progress file {progress_file} to resume, rerun all the tests") # default setting is to use inplace_input if inplace_input == True: @@ -747,7 +776,7 @@ if __name__ == "__main__": # iterate through the input scripts results = [] - num_passed = iterate(lmp_binary, input_list, config, results, progress_file) + num_passed = iterate(lmp_binary, directory, input_list, config, results, progress_file, last_progress) passed_tests += num_passed # append the results to the all_results list @@ -761,7 +790,7 @@ if __name__ == "__main__": input_list=['in.lj'] total_tests = len(input_list) results = [] - passed_tests = iterate(lmp_binary, input_list, config, results, progress_file) + passed_tests = iterate(lmp_binary, pwd, input_list, config, results, progress_file) all_results.extend(results) From 51b58b4249257e2f2b64a2cda5d929f48537032d Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Sun, 21 Jul 2024 18:06:34 -0500 Subject: [PATCH 061/499] Cleaned up and added comments --- tools/regression-tests/run_tests.py | 18 ++++++++++++------ 1 file changed, 12 insertions(+), 6 deletions(-) diff --git a/tools/regression-tests/run_tests.py b/tools/regression-tests/run_tests.py index ab7f4470d9..71526ba8bf 100644 --- a/tools/regression-tests/run_tests.py +++ b/tools/regression-tests/run_tests.py @@ -649,7 +649,7 @@ if __name__ == "__main__": with open(configFileName, 'r') as f: config = yaml.load(f, Loader=Loader) absolute_path = os.path.abspath(configFileName) - print(f"\nRegression tests with settings defined in the configuration file:\n {absolute_path}") + print(f"\nRegression tests with the settings defined in the configuration file:\n {absolute_path}") f.close() # check if lmp_binary is specified in the config yaml @@ -666,13 +666,17 @@ if __name__ == "__main__": print(f" - {operating_system}") print(f" - {GitInfo}") print(f" - Active compile flags: {compile_flags}") - print(f" - List of {len(packages)} installed packages: {packages}") - + print(f" - List of {len(packages)} installed packages:") + all_pkgs = "" + for p in packages: + all_pkgs += p + " " + print(all_pkgs) + if len(example_subfolders) > 0: - print(" - Example folders to test:") + print("\nExample folders to test:") print(example_subfolders) if example_toplevel != "": - print(" - Top-level example folder:") + print("\nTop-level example folder:") print(example_toplevel) folder_list = [] @@ -743,6 +747,7 @@ if __name__ == "__main__": except Exception: print(f"Cannot open progress file {progress_file} to resume, rerun all the tests") + print("\nStart..") # default setting is to use inplace_input if inplace_input == True: @@ -797,7 +802,8 @@ if __name__ == "__main__": # print out summary print("\nSummary:") print(f" - {passed_tests} numerical tests passed / {total_tests} tests") - print(f" - Details are given in {output_file}.\n") + print(f" - Test results in JUnit XML format are given in {output_file}.") + print(f" - Progress is given in {progress_file}.\n") # optional: need to check if junit_xml packaged is already installed in the env # generate a JUnit XML file From 244db720b99ef6f0f8c02f22e130fff4f662b64e Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Mon, 22 Jul 2024 14:58:50 -0500 Subject: [PATCH 062/499] the list of subfolders can be loaded from a text file --- tools/regression-tests/README | 22 ++++++++++-- tools/regression-tests/run_tests.py | 55 +++++++++++++++++------------ 2 files changed, 52 insertions(+), 25 deletions(-) diff --git a/tools/regression-tests/README b/tools/regression-tests/README index cf531349eb..347488b012 100644 --- a/tools/regression-tests/README +++ b/tools/regression-tests/README @@ -48,15 +48,15 @@ The following Python packages need to be installed into an activated environment Example uses: - 1. Simple use with the provided `tools/regression-tests/config.yaml` and the `examples/` folder at the top level: + 1) Simple use with the provided `tools/regression-tests/config.yaml` and the `examples/` folder at the top level: python3 run_tests.py --lmp-bin=/path/to/lmp_binary - 2. Use a custom testing configuration + 2) Use a custom testing configuration python3 run_tests.py --lmp-bin=/path/to/lmp_binary --config-file=/path/to/config/file/config.yaml - 3. Specify a list of example folders with a modified configuration (e.g. different tolerances) + 3) Specify a list of example folders with a modified configuration (e.g. different tolerances) python3 run_tests.py --lmp-bin=/path/to/lmp_binary \ --example-folders="/path/to/examples/folder1;/path/to/examples/folder2" \ @@ -66,6 +66,15 @@ Example uses: python3 run_tests.py --lmp-bin=/path/to/lmp_binary --example-top-level=/path/to/lammps/examples + 5) Specify a list of example folders from a text file to test, writing the results to output1.xml and + logging to run1.log + + python3 run_tests.py --lmp-bin=/path/to/lmp_binary --list-input=list_subfolders1.txt \ + --output=output1.xml --logfile=run1.log + + This is used for splitting the subfolders into separate input lists and launching + different instances of run_tests.py simultaneously. + An example of the test configuration `config.yaml` is given as below. --- @@ -106,3 +115,10 @@ An example of the test configuration `config.yaml` is given as below. nugget: 1.0 epsilon: 1e-16 + +An example of the list of input scripts in a text file `list_subfolders1.txt` + +/home/codes/lammps/examples/melt +/home/codes/lammps/examples/body +/home/codes/lammps/examples/PACKAGES/dielectric +/home/codes/lammps/examples/PACKAGES/tally diff --git a/tools/regression-tests/run_tests.py b/tools/regression-tests/run_tests.py index 71526ba8bf..ce3645f166 100644 --- a/tools/regression-tests/run_tests.py +++ b/tools/regression-tests/run_tests.py @@ -598,6 +598,7 @@ if __name__ == "__main__": verbose = False output_file = "output.xml" log_file = "run.log" + list_input = "" dry_run = False # distribute the total number of input scripts over the workers @@ -610,6 +611,7 @@ if __name__ == "__main__": help="Configuration YAML file") parser.add_argument("--example-top-level", dest="example_toplevel", default="", help="Example top-level") parser.add_argument("--example-folders", dest="example_folders", default="", help="Example subfolders") + parser.add_argument("--list-input", dest="list_input", default="", help="File that lists the subfolders") parser.add_argument("--num-workers", dest="num_workers", default=1, help="Number of workers") parser.add_argument("--gen-ref",dest="genref", action='store_true', default=False, help="Generating reference data") @@ -620,7 +622,7 @@ if __name__ == "__main__": parser.add_argument("--output",dest="output", default=output_file, help="Output file") parser.add_argument("--logfile",dest="logfile", default=log_file, help="Log file") parser.add_argument("--dry-run",dest="dry_run", action='store_true', default=False, - help="Only report statistics") + help="Only report statistics, not running the tests") args = parser.parse_args() @@ -628,13 +630,14 @@ if __name__ == "__main__": configFileName = args.config_file output_file = args.output num_workers = args.num_workers + list_input = args.list_input # example_toplevel is where all the examples subfolders reside if args.example_toplevel != "": example_toplevel = args.example_toplevel if args.example_folders != "": example_subfolders = args.example_folders.split(';') - + genref = args.genref verbose = args.verbose log_file = args.logfile @@ -671,7 +674,7 @@ if __name__ == "__main__": for p in packages: all_pkgs += p + " " print(all_pkgs) - + if len(example_subfolders) > 0: print("\nExample folders to test:") print(example_subfolders) @@ -679,23 +682,6 @@ if __name__ == "__main__": print("\nTop-level example folder:") print(example_toplevel) - folder_list = [] - if len(example_toplevel) != 0: - # getting the list of all the input files because there are subfolders (e.g. PACKAGES) under the top level - cmd_str = f"find {example_toplevel} -name \"in.*\" " - p = subprocess.run(cmd_str, shell=True, text=True, capture_output=True) - input_list = p.stdout.split('\n') - input_list.remove("") - - # find out which folder to cd into to run the input script - for input in input_list: - folder = input.rsplit('/', 1)[0] - folder_list.append(folder) - print(f"There are {len(input_list)} input scripts in total under the {example_toplevel} folder.") - - # divide the list of input scripts into num_workers chunks - sublists = divide_into_N(input_list, num_workers) - # if only statistics, not running anything if dry_run == True: quit() @@ -705,11 +691,26 @@ if __name__ == "__main__": test_cases = [] # if the example folders are not specified from the command-line argument --example-folders - # then use the path from --example-top-folder + # then use the path from --example-top-folder, or from the input-list read from a text file if len(example_subfolders) == 0: # need top level specified if len(example_toplevel) != 0: + # getting the list of all the input files because there are subfolders (e.g. PACKAGES) under the top level + cmd_str = f"find {example_toplevel} -name \"in.*\" " + p = subprocess.run(cmd_str, shell=True, text=True, capture_output=True) + input_list = p.stdout.split('\n') + input_list.remove("") + + # find out which folder to cd into to run the input script + for input in input_list: + folder = input.rsplit('/', 1)[0] + example_subfolders.append(folder) + print(f"There are {len(input_list)} input scripts in total under the {example_toplevel} folder.") + + # divide the list of input scripts into num_workers chunks + sublists = divide_into_N(input_list, num_workers) + # get the input file list, for now the first in the sublist # TODO: generate a list of tuples, each tuple contains a folder list for a worker, # then use multiprocessing.Pool starmap() @@ -722,8 +723,18 @@ if __name__ == "__main__": example_subfolders = folder_list + # if a list of input files are provided + elif len(list_input) != 0: + print(f"List folders from file: {list_input} {len(list_input)}") + with open(list_input, "r") as f: + all_subfolders = f.read().splitlines() + f.close() + for folder in all_subfolders: + if len(folder) > 0: + example_subfolders.append(folder) + else: - inplace_input = False + inplace_input = False all_results = [] From 4a783b74bea6ea23bd6f91d87fcfbb642133d66c Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Mon, 22 Jul 2024 16:53:12 -0500 Subject: [PATCH 063/499] Split the subfolders into num_workers and write out the separate text files --- tools/regression-tests/run_tests.py | 33 +++++++++++++++++------------ 1 file changed, 20 insertions(+), 13 deletions(-) diff --git a/tools/regression-tests/run_tests.py b/tools/regression-tests/run_tests.py index ce3645f166..e217dbb811 100644 --- a/tools/regression-tests/run_tests.py +++ b/tools/regression-tests/run_tests.py @@ -629,7 +629,8 @@ if __name__ == "__main__": lmp_binary = os.path.abspath(args.lmp_binary) configFileName = args.config_file output_file = args.output - num_workers = args.num_workers + if int(args.num_workers) > 0: + num_workers = int(args.num_workers) list_input = args.list_input # example_toplevel is where all the examples subfolders reside @@ -701,31 +702,37 @@ if __name__ == "__main__": p = subprocess.run(cmd_str, shell=True, text=True, capture_output=True) input_list = p.stdout.split('\n') input_list.remove("") - - # find out which folder to cd into to run the input script - for input in input_list: - folder = input.rsplit('/', 1)[0] - example_subfolders.append(folder) print(f"There are {len(input_list)} input scripts in total under the {example_toplevel} folder.") - # divide the list of input scripts into num_workers chunks - sublists = divide_into_N(input_list, num_workers) - - # get the input file list, for now the first in the sublist + # get the input file list # TODO: generate a list of tuples, each tuple contains a folder list for a worker, # then use multiprocessing.Pool starmap() folder_list = [] - for input in sublists[0]: + for input in input_list: folder = input.rsplit('/', 1)[0] # unique folders in the list if folder not in folder_list: folder_list.append(folder) + # divide the list of folders into num_workers chunks + sublists = divide_into_N(folder_list, num_workers) + + # write each chunk to a file + idx = 0 + for list_input in sublists: + filename = f"input-list-{idx}.txt" + with open(filename, "w") as f: + for folder in list_input: + f.write(folder + '\n') + f.close() + idx = idx + 1 + + # working on all the folders for now example_subfolders = folder_list - # if a list of input files are provided + # if a list of subfolders are provided from a text file (list_input from the command-line argument) elif len(list_input) != 0: - print(f"List folders from file: {list_input} {len(list_input)}") + print(f"List of folders from {list_input}: {len(list_input)} folders") with open(list_input, "r") as f: all_subfolders = f.read().splitlines() f.close() From b3c2083ff1321bfcb1893bd5080a67fd06936056 Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Tue, 23 Jul 2024 08:53:42 -0500 Subject: [PATCH 064/499] Split the input list before quitting for dry run --- tools/regression-tests/run_tests.py | 9 ++++----- 1 file changed, 4 insertions(+), 5 deletions(-) diff --git a/tools/regression-tests/run_tests.py b/tools/regression-tests/run_tests.py index e217dbb811..1f8c98f8b5 100644 --- a/tools/regression-tests/run_tests.py +++ b/tools/regression-tests/run_tests.py @@ -683,10 +683,6 @@ if __name__ == "__main__": print("\nTop-level example folder:") print(example_toplevel) - # if only statistics, not running anything - if dry_run == True: - quit() - # Using in place input scripts inplace_input = True test_cases = [] @@ -732,7 +728,7 @@ if __name__ == "__main__": # if a list of subfolders are provided from a text file (list_input from the command-line argument) elif len(list_input) != 0: - print(f"List of folders from {list_input}: {len(list_input)} folders") + print(f"There are {len(list_input)} folders listed in {list_input}.") with open(list_input, "r") as f: all_subfolders = f.read().splitlines() f.close() @@ -743,6 +739,9 @@ if __name__ == "__main__": else: inplace_input = False + # if only statistics, not running any test + if dry_run == True: + quit() all_results = [] From dbc1582c86b37a673db384d63e22ce4e7a61dd39 Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Tue, 23 Jul 2024 09:37:01 -0500 Subject: [PATCH 065/499] Reformated the screen output --- tools/regression-tests/run_tests.py | 38 +++++++++++++++++------------ 1 file changed, 22 insertions(+), 16 deletions(-) diff --git a/tools/regression-tests/run_tests.py b/tools/regression-tests/run_tests.py index 1f8c98f8b5..0a11596bdf 100644 --- a/tools/regression-tests/run_tests.py +++ b/tools/regression-tests/run_tests.py @@ -200,7 +200,7 @@ def get_lammps_build_configuration(lmp_binary): def execute(lmp_binary, config, input_file_name, generate_ref_yaml=False): cmd_str = config['mpiexec'] + " " + config['mpiexec_numproc_flag'] + " " + config['nprocs'] + " " cmd_str += lmp_binary + " -in " + input_file_name + " " + config['args'] - print(f"Executing: {cmd_str}") + logger.info(f"Executing: {cmd_str}") p = subprocess.run(cmd_str, shell=True, text=True, capture_output=True) return cmd_str, p.stdout, p.stderr, p.returncode @@ -353,7 +353,7 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file continue - str_t = "\nRunning " + input + f" ({test_id+1}/{num_tests})" + str_t = " + " + input + f" ({test_id+1}/{num_tests})" result = TestResult(name=input, output="", time="", status="passed") @@ -375,12 +375,12 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file generate_markers(input, input_markers) process_markers(input_markers, input_test) - str_t = "\nRunning " + input_test + f" ({test_id+1}/{num_tests})" + str_t = "\n + " + input_test + f" ({test_id+1}/{num_tests})" else: input_test = input print(str_t) - print(f"-"*len(str_t)) + #print(f"-"*len(str_t)) logger.info(str_t) logger.info(f"-"*len(str_t)) @@ -467,7 +467,7 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file test_id = test_id + 1 continue - print(f"Comparing thermo output from log.lammps against the reference log file {thermo_ref_file}") + logger.info(f"Comparing thermo output from log.lammps against the reference log file {thermo_ref_file}") if num_runs != num_runs_ref: logger.info(f"ERROR: Number of runs in log.lammps ({num_runs}) is not the same as that in the reference log ({num_runs_ref})") result.status = "error" @@ -554,19 +554,25 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file "{abs_diff_check.rjust(20)} {rel_diff_check.rjust(20)}") if num_abs_failed > 0: - print(f"{num_abs_failed} absolute diff checks failed with the specified tolerances.") + msg = f" {num_abs_failed} abs diff checks failed." + print(msg) + logger.info(msg) result.status = "failed" if verbose == True: for i in failed_abs_output: print(f"- {i}") if num_rel_failed > 0: - print(f"{num_rel_failed} relative diff checks failed with the specified tolerances.") + msg = f" {num_rel_failed} rel diff checks failed." + print(msg) + logger.info(msg) result.status = "failed" if verbose == True: for i in failed_rel_output: print(f"- {i}") if num_abs_failed == 0 and num_rel_failed == 0: - print(f"All {num_checks} checks passed.") + msg = f" all {num_checks} checks passed." + print(msg) + logger.info(msg) result.status = "passed" num_passed = num_passed + 1 @@ -575,9 +581,9 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file progress.write(f"{input}: {{ folder: {input_folder}, status: completed }}\n") progress.close() - str_t = f"Completed " + input_test - print(str_t) - print("-"*(5*width+4)) + #str_t = f"Completed " + input_test + #print(str_t) + #print("-"*(5*width+4)) test_id = test_id + 1 # remove the annotated input script @@ -678,10 +684,10 @@ if __name__ == "__main__": if len(example_subfolders) > 0: print("\nExample folders to test:") - print(example_subfolders) + print(*example_subfolders, sep='\n') if example_toplevel != "": print("\nTop-level example folder:") - print(example_toplevel) + print(f" {example_toplevel}") # Using in place input scripts inplace_input = True @@ -764,7 +770,6 @@ if __name__ == "__main__": except Exception: print(f"Cannot open progress file {progress_file} to resume, rerun all the tests") - print("\nStart..") # default setting is to use inplace_input if inplace_input == True: @@ -785,7 +790,8 @@ if __name__ == "__main__": for directory in example_subfolders: # change to the directory where the input script and data files are located - print("\nEntering " + directory) + print("-"*80) + print("Entering " + directory) os.chdir(directory) cmd_str = "ls in.*" @@ -793,7 +799,7 @@ if __name__ == "__main__": input_list = p.stdout.split('\n') input_list.remove('') - print(f"List of {len(input_list)} input scripts: {input_list}") + print(f"{len(input_list)} input script(s): {input_list}") total_tests += len(input_list) # iterate through the input scripts From 1bde65c1f3b42f16a7ee69a393cdc7d7f374afe7 Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Tue, 23 Jul 2024 10:01:29 -0500 Subject: [PATCH 066/499] Updated README with example uses, added progress file option --- tools/regression-tests/README | 39 +++++++++++---------- tools/regression-tests/run_tests.py | 53 ++++++++++++++++++++--------- 2 files changed, 55 insertions(+), 37 deletions(-) diff --git a/tools/regression-tests/README b/tools/regression-tests/README index 347488b012..12535cc0b6 100644 --- a/tools/regression-tests/README +++ b/tools/regression-tests/README @@ -14,7 +14,7 @@ The output and error of any crashed runs are logged. A test with an input script is considered passed when the given LAMMPS binary produces thermo output quantities consistent with those in the reference log file -within the specified tolerances in the test configuration `.yaml` file. +within the specified tolerances in the test configuration `config.yaml` file. With the current features, users can: @@ -48,32 +48,31 @@ The following Python packages need to be installed into an activated environment Example uses: - 1) Simple use with the provided `tools/regression-tests/config.yaml` and the `examples/` folder at the top level: + 1) Simple use (using the provided tools/regression-tests/config.yaml and the examples/ folder at the top level) + python3 run_tests.py --lmp-bin=/path/to/lmp_binary - python3 run_tests.py --lmp-bin=/path/to/lmp_binary - 2) Use a custom testing configuration + python3 run_tests.py --lmp-bin=/path/to/lmp_binary --config-file=/path/to/config/file/config.yaml - python3 run_tests.py --lmp-bin=/path/to/lmp_binary --config-file=/path/to/config/file/config.yaml - - 3) Specify a list of example folders with a modified configuration (e.g. different tolerances) - - python3 run_tests.py --lmp-bin=/path/to/lmp_binary \ - --example-folders="/path/to/examples/folder1;/path/to/examples/folder2" \ - --config-file=/path/to/config/file/config.yaml + 3) Specify a list of example folders + python3 run_tests.py --lmp-bin=/path/to/lmp_binary --config-file=/path/to/config/file/config.yaml \ + --example-folders="/path/to/examples/folder1;/path/to/examples/folder2" + The example folders can also be loaded from a text file list_subfolders1.txt: + python3 run_tests.py --lmp-bin=/path/to/lmp_binary --config-file=/path/to/config/file/config.yaml \ + --list-input=list_subfolders1.txt --output-file=output1.txt --progress-file=progress1.yaml \ + --log-file=run1.log + 4) Test a LAMMPS binary with the whole top-level /examples folder in a LAMMPS source tree + python3 run_tests.py --lmp-bin=/path/to/lmp_binary --example-top-level=/path/to/lammps/examples - python3 run_tests.py --lmp-bin=/path/to/lmp_binary --example-top-level=/path/to/lammps/examples + 5) Analyze (dry run) the LAMMPS binary annd whole top-level /examples folder in a LAMMPS source tree + and generate separate input lists for 8 workers: + python3 run_tests.py --lmp-bin=/path/to/lmp_binary --example-top-level=/path/to/lammps/examples \ + --dry-run --num-workers=8 - 5) Specify a list of example folders from a text file to test, writing the results to output1.xml and - logging to run1.log - - python3 run_tests.py --lmp-bin=/path/to/lmp_binary --list-input=list_subfolders1.txt \ - --output=output1.xml --logfile=run1.log - - This is used for splitting the subfolders into separate input lists and launching - different instances of run_tests.py simultaneously. + This is used for splitting the subfolders into separate input lists and launching different instances + of run_tests.py simultaneously. An example of the test configuration `config.yaml` is given as below. diff --git a/tools/regression-tests/run_tests.py b/tools/regression-tests/run_tests.py index 0a11596bdf..5297b251c4 100644 --- a/tools/regression-tests/run_tests.py +++ b/tools/regression-tests/run_tests.py @@ -16,7 +16,7 @@ With the current features, users can: Limitations: - input scripts use thermo style multi (e.g., examples/peptide) do not work with the expected thermo output format - - input scripts that require partition runs (e.g. examples/neb) need a separate config file, e.g. "args: --partition 2x1" + - input scripts that require partition runs (e.g. examples/neb) need a separate config file, e.g. "args: --partition 3x1" - testing accelerator packages (GPU, INTEL, KOKKOS, OPENMP) need separate config files, "args: -sf omp -pk omp 4" TODO: @@ -32,16 +32,32 @@ The following Python packages need to be installed into an activated environment pip install numpy pyyaml junit_xml Example usage: + 1) Simple use (using the provided tools/regression-tests/config.yaml and the examples/ folder at the top level) - python3 run_tests.py --lmp-bin=/path/to/lmp_binary + python3 run_tests.py --lmp-bin=/path/to/lmp_binary + 2) Use a custom testing configuration - python3 run_tests.py --lmp-bin=/path/to/lmp_binary --config-file=/path/to/config/file/config.yaml - 3) Specify a list of example folders with a modifed configuration (e.g. different tolerances) - python3 run_tests.py --lmp-bin=/path/to/lmp_binary \ - --example-folders="/path/to/examples/folder1;/path/to/examples/folder2" \ - --config-file=/path/to/config/file/config.yaml + python3 run_tests.py --lmp-bin=/path/to/lmp_binary --config-file=/path/to/config/file/config.yaml + + 3) Specify a list of example folders + python3 run_tests.py --lmp-bin=/path/to/lmp_binary --config-file=/path/to/config/file/config.yaml \ + --example-folders="/path/to/examples/folder1;/path/to/examples/folder2" + + The example folders can also be loaded from a text file list_subfolders1.txt: + python3 run_tests.py --lmp-bin=/path/to/lmp_binary --config-file=/path/to/config/file/config.yaml \ + --list-input=list_subfolders1.txt --output-file=output1.txt --progress-file=progress1.yaml \ + --log-file=run1.log + 4) Test a LAMMPS binary with the whole top-level /examples folder in a LAMMPS source tree - python3 run_tests.py --lmp-bin=/path/to/lmp_binary --example-top-level=/path/to/lammps/examples + python3 run_tests.py --lmp-bin=/path/to/lmp_binary --example-top-level=/path/to/lammps/examples + + 5) Analyze (dry run) the LAMMPS binary annd whole top-level /examples folder in a LAMMPS source tree + and generate separate input lists for 8 workers: + python3 run_tests.py --lmp-bin=/path/to/lmp_binary --example-top-level=/path/to/lammps/examples \ + --dry-run --num-workers=8 + + This is used for splitting the subfolders into separate input lists and launching different instances + of run_tests.py simultaneously. ''' import os @@ -603,6 +619,7 @@ if __name__ == "__main__": genref = False verbose = False output_file = "output.xml" + progress_file = "progress.yaml" log_file = "run.log" list_input = "" dry_run = False @@ -625,8 +642,9 @@ if __name__ == "__main__": help="Verbose output") parser.add_argument("--resume",dest="resume", action='store_true', default=False, help="Resume the test run") - parser.add_argument("--output",dest="output", default=output_file, help="Output file") - parser.add_argument("--logfile",dest="logfile", default=log_file, help="Log file") + parser.add_argument("--output-file",dest="output", default=output_file, help="Output file") + parser.add_argument("--log-file",dest="logfile", default=log_file, help="Log file") + parser.add_argument("--progress-file",dest="progress_file", default=progress_file, help="Progress file") parser.add_argument("--dry-run",dest="dry_run", action='store_true', default=False, help="Only report statistics, not running the tests") @@ -650,6 +668,7 @@ if __name__ == "__main__": log_file = args.logfile dry_run = args.dry_run resume = args.resume + progress_file = args.progress_file # logging logger = logging.getLogger(__name__) @@ -757,18 +776,18 @@ if __name__ == "__main__": pwd = os.path.abspath(pwd) print("\nWorking directory: " + pwd) - progress_file = pwd + "/progress.yaml" + progress_file_abs = pwd + "/" + progress_file last_progress = {} if resume == False: - progress = open(progress_file, "w") + progress = open(progress_file_abs, "w") progress.close() else: try: - progress = open(progress_file, "r") + progress = open(progress_file_abs, "r") last_progress = yaml.load(progress, Loader=Loader) progress.close() except Exception: - print(f"Cannot open progress file {progress_file} to resume, rerun all the tests") + print(f"Cannot open progress file {progress_file_abs} to resume, rerun all the tests") # default setting is to use inplace_input if inplace_input == True: @@ -804,7 +823,7 @@ if __name__ == "__main__": # iterate through the input scripts results = [] - num_passed = iterate(lmp_binary, directory, input_list, config, results, progress_file, last_progress) + num_passed = iterate(lmp_binary, directory, input_list, config, results, progress_file_abs, last_progress) passed_tests += num_passed # append the results to the all_results list @@ -818,13 +837,13 @@ if __name__ == "__main__": input_list=['in.lj'] total_tests = len(input_list) results = [] - passed_tests = iterate(lmp_binary, pwd, input_list, config, results, progress_file) + passed_tests = iterate(lmp_binary, pwd, input_list, config, results, progress_file_abs) all_results.extend(results) # print out summary print("\nSummary:") - print(f" - {passed_tests} numerical tests passed / {total_tests} tests") + print(f" - {passed_tests} numerical tests passed / {total_tests} tests run") print(f" - Test results in JUnit XML format are given in {output_file}.") print(f" - Progress is given in {progress_file}.\n") From f254af2bab970b20c056a5c5a718658310195b4f Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Wed, 24 Jul 2024 23:11:54 -0500 Subject: [PATCH 067/499] Updated logger and output format --- tools/regression-tests/README | 4 +- tools/regression-tests/run_tests.py | 80 +++++++++++++++++++---------- 2 files changed, 56 insertions(+), 28 deletions(-) diff --git a/tools/regression-tests/README b/tools/regression-tests/README index 12535cc0b6..810b96e87c 100644 --- a/tools/regression-tests/README +++ b/tools/regression-tests/README @@ -64,11 +64,11 @@ Example uses: --log-file=run1.log 4) Test a LAMMPS binary with the whole top-level /examples folder in a LAMMPS source tree - python3 run_tests.py --lmp-bin=/path/to/lmp_binary --example-top-level=/path/to/lammps/examples + python3 run_tests.py --lmp-bin=/path/to/lmp_binary --examples-top-level=/path/to/lammps/examples 5) Analyze (dry run) the LAMMPS binary annd whole top-level /examples folder in a LAMMPS source tree and generate separate input lists for 8 workers: - python3 run_tests.py --lmp-bin=/path/to/lmp_binary --example-top-level=/path/to/lammps/examples \ + python3 run_tests.py --lmp-bin=/path/to/lmp_binary --examples-top-level=/path/to/lammps/examples \ --dry-run --num-workers=8 This is used for splitting the subfolders into separate input lists and launching different instances diff --git a/tools/regression-tests/run_tests.py b/tools/regression-tests/run_tests.py index 5297b251c4..562aa637c4 100644 --- a/tools/regression-tests/run_tests.py +++ b/tools/regression-tests/run_tests.py @@ -49,11 +49,11 @@ Example usage: --log-file=run1.log 4) Test a LAMMPS binary with the whole top-level /examples folder in a LAMMPS source tree - python3 run_tests.py --lmp-bin=/path/to/lmp_binary --example-top-level=/path/to/lammps/examples + python3 run_tests.py --lmp-bin=/path/to/lmp_binary --examples-top-level=/path/to/lammps/examples 5) Analyze (dry run) the LAMMPS binary annd whole top-level /examples folder in a LAMMPS source tree and generate separate input lists for 8 workers: - python3 run_tests.py --lmp-bin=/path/to/lmp_binary --example-top-level=/path/to/lammps/examples \ + python3 run_tests.py --lmp-bin=/path/to/lmp_binary --examples-top-level=/path/to/lammps/examples \ --dry-run --num-workers=8 This is used for splitting the subfolders into separate input lists and launching different instances @@ -153,16 +153,24 @@ def extract_data_to_yaml(inputFileName): # load the docs into a YAML data struture #print(docs) + thermo = {} try: yaml_struct = yaml.load_all(docs, Loader=Loader) thermo = list(yaml_struct) except yaml.YAMLError as exc: if hasattr(exc, 'problem_mark'): mark = exc.problem_mark - print(f"Error parsing {inputFileName} at line {mark.line}, column {mark.column+1}.") + msg = f"Error parsing {inputFileName} at line {mark.line}, column {mark.column+1}." + print(msg) + logger.info(msg) + logger.info(docs) + return thermo else: - print (f"Something went wrong while parsing {inputFileName}.") - print(docs) + msg = f"Something went wrong while parsing {inputFileName}." + print(msg) + logger.info(msg) + logger.info(docs) + return thermo return thermo ''' @@ -216,7 +224,7 @@ def get_lammps_build_configuration(lmp_binary): def execute(lmp_binary, config, input_file_name, generate_ref_yaml=False): cmd_str = config['mpiexec'] + " " + config['mpiexec_numproc_flag'] + " " + config['nprocs'] + " " cmd_str += lmp_binary + " -in " + input_file_name + " " + config['args'] - logger.info(f"Executing: {cmd_str}") + logger.info(f" Executing: {cmd_str}") p = subprocess.run(cmd_str, shell=True, text=True, capture_output=True) return cmd_str, p.stdout, p.stderr, p.returncode @@ -352,7 +360,9 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file # skip the input file if listed if 'skip' in config: if input in config['skip']: - logger.info(f"SKIPPED: {input} as specified in the configuration file {configFileName}") + msg = f"SKIPPED: {input} as specified in the configuration file {configFileName}" + print(msg) + logger.info(msg) progress.write(f"{input}: {{ folder: {input_folder}, status: skipped }}\n") progress.close() test_id = test_id + 1 @@ -362,11 +372,11 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file if input in last_progress: status = last_progress[input]['status'] if status == 'completed': - logger.info(f"SKIPPED: {input} marked as completed in the progress file {progress_file}") - print(f"SKIPPED: {input} marked as completed in the progress file {progress_file}") + msg = f"COMPLETED: {input} marked as completed in the progress file {progress_file}" + logger.info(msg) + print(msg) progress.close() test_id = test_id + 1 - continue str_t = " + " + input + f" ({test_id+1}/{num_tests})" @@ -395,10 +405,11 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file else: input_test = input - print(str_t) + #logger.info(f"-"*len(str_t)) #print(f"-"*len(str_t)) logger.info(str_t) - logger.info(f"-"*len(str_t)) + print(str_t) + # check if a log file exists in the current folder: log.DDMMMYY.basename.[nprocs] basename = input_test.replace('in.','') @@ -431,9 +442,17 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file if logfile_exist: thermo_ref = extract_data_to_yaml(thermo_ref_file) - num_runs_ref = len(thermo_ref) + if thermo_ref: + num_runs_ref = len(thermo_ref) + else: + logger.info(f"SKIPPED: Error parsing {thermo_ref_file}.") + result.status = "skipped due to parsing the log file" + results.append(result) + progress.write(f"{input}: {{ folder: {input_folder}, status: skipped, unsupported log file format}}\n") + progress.close() + test_id = test_id + 1 else: - logger.info(f"Cannot find a reference log file for {input_test}.") + logger.info(f" Cannot find a reference log file for {input_test}.") # try to read in the thermo yaml output from the working directory thermo_ref_file = 'thermo.' + input + '.yaml' file_exist = os.path.isfile(thermo_ref_file) @@ -444,7 +463,7 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file logger.info(f"SKIPPED: {thermo_ref_file} does not exist in the working directory.") result.status = "skipped due to missing the log file" results.append(result) - progress.write(f"{input}: {{ folder: {input_folder}, status: skipped }}\n") + progress.write(f"{input}: {{ folder: {input_folder}, status: skipped, missing log file }}\n") progress.close() test_id = test_id + 1 continue @@ -460,7 +479,7 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file logger.info(f"ERROR: No log.lammps generated with {input_test} with return code {returncode}. Check the {log_file} for the run output.\n") logger.info(f"\n{input_test}:") logger.info(f"\n{error}") - progress.write(f"{input}: {{ folder: {input_folder}, status: error }}\n") + progress.write(f"{input}: {{ folder: {input_folder}, status: error, no log.lammps }}\n") progress.close() test_id = test_id + 1 continue @@ -473,22 +492,24 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file logger.info(f"The run terminated with {input_test} gives the following output:\n") logger.info(f"\n{output}") if "Unrecognized" in output: - result.status = "unrecognized command" + result.status = "error, unrecognized command" + elif "Unknown" in output: + result.status = "error, unknown command" else: - result.status = "error" + result.status = "error, other reason" logger.info(f"ERROR: Failed with {input_test} due to {result.status}.\n") results.append(result) - progress.write(f"{input}: {{ folder: {input_folder}, status: error }}\n") + progress.write(f"{input}: {{ folder: {input_folder}, status: {result.status} }}\n") progress.close() test_id = test_id + 1 continue - logger.info(f"Comparing thermo output from log.lammps against the reference log file {thermo_ref_file}") + logger.info(f" Comparing thermo output from log.lammps against the reference log file {thermo_ref_file}") if num_runs != num_runs_ref: logger.info(f"ERROR: Number of runs in log.lammps ({num_runs}) is not the same as that in the reference log ({num_runs_ref})") - result.status = "error" + result.status = "error, incomplete runs" results.append(result) - progress.write(f"{input}: {{ folder: {input_folder}, status: error }}\n") + progress.write(f"{input}: {{ folder: {input_folder}, status: {result.status} }}\n") progress.close() test_id = test_id + 1 continue @@ -594,7 +615,13 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file results.append(result) - progress.write(f"{input}: {{ folder: {input_folder}, status: completed }}\n") + msg = "completed" + if "All heap blocks were free" in error: + msg += ", no memory leak" + else: + msg += ", memory leaks detected" + + progress.write(f"{input}: {{ folder: {input_folder}, status: {msg} }}\n") progress.close() #str_t = f"Completed " + input_test @@ -623,7 +650,7 @@ if __name__ == "__main__": log_file = "run.log" list_input = "" dry_run = False - + # distribute the total number of input scripts over the workers num_workers = 1 @@ -632,7 +659,7 @@ if __name__ == "__main__": parser.add_argument("--lmp-bin", dest="lmp_binary", default="", help="LAMMPS binary") parser.add_argument("--config-file", dest="config_file", default=configFileName, help="Configuration YAML file") - parser.add_argument("--example-top-level", dest="example_toplevel", default="", help="Example top-level") + parser.add_argument("--examples-top-level", dest="example_toplevel", default="", help="Examples top-level") parser.add_argument("--example-folders", dest="example_folders", default="", help="Example subfolders") parser.add_argument("--list-input", dest="list_input", default="", help="File that lists the subfolders") parser.add_argument("--num-workers", dest="num_workers", default=1, help="Number of workers") @@ -787,7 +814,7 @@ if __name__ == "__main__": last_progress = yaml.load(progress, Loader=Loader) progress.close() except Exception: - print(f"Cannot open progress file {progress_file_abs} to resume, rerun all the tests") + print(f" Cannot open progress file {progress_file_abs} to resume, rerun all the tests") # default setting is to use inplace_input if inplace_input == True: @@ -811,6 +838,7 @@ if __name__ == "__main__": # change to the directory where the input script and data files are located print("-"*80) print("Entering " + directory) + logger.info("Entering " + directory) os.chdir(directory) cmd_str = "ls in.*" From eb5f45dfe74ce9e1b27a4b08428e0bedbf9f75a1 Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Wed, 24 Jul 2024 23:50:18 -0500 Subject: [PATCH 068/499] Fixed bugs with progress file close --- tools/regression-tests/run_tests.py | 20 +++++++++++--------- 1 file changed, 11 insertions(+), 9 deletions(-) diff --git a/tools/regression-tests/run_tests.py b/tools/regression-tests/run_tests.py index 562aa637c4..1f35ae9574 100644 --- a/tools/regression-tests/run_tests.py +++ b/tools/regression-tests/run_tests.py @@ -160,13 +160,13 @@ def extract_data_to_yaml(inputFileName): except yaml.YAMLError as exc: if hasattr(exc, 'problem_mark'): mark = exc.problem_mark - msg = f"Error parsing {inputFileName} at line {mark.line}, column {mark.column+1}." + msg = f" Error parsing {inputFileName} at line {mark.line}, column {mark.column+1}." print(msg) logger.info(msg) logger.info(docs) return thermo else: - msg = f"Something went wrong while parsing {inputFileName}." + msg = f" Something went wrong while parsing {inputFileName}." print(msg) logger.info(msg) logger.info(docs) @@ -375,6 +375,7 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file msg = f"COMPLETED: {input} marked as completed in the progress file {progress_file}" logger.info(msg) print(msg) + progress.write(msg) progress.close() test_id = test_id + 1 continue @@ -451,6 +452,7 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file progress.write(f"{input}: {{ folder: {input_folder}, status: skipped, unsupported log file format}}\n") progress.close() test_id = test_id + 1 + continue else: logger.info(f" Cannot find a reference log file for {input_test}.") # try to read in the thermo yaml output from the working directory @@ -460,7 +462,7 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file thermo_ref = extract_thermo(thermo_ref_file) num_runs_ref = len(thermo_ref) else: - logger.info(f"SKIPPED: {thermo_ref_file} does not exist in the working directory.") + logger.info(f" SKIPPED: {thermo_ref_file} does not exist in the working directory.") result.status = "skipped due to missing the log file" results.append(result) progress.write(f"{input}: {{ folder: {input_folder}, status: skipped, missing log file }}\n") @@ -476,7 +478,7 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file # process error code from the run if os.path.isfile("log.lammps") == False: - logger.info(f"ERROR: No log.lammps generated with {input_test} with return code {returncode}. Check the {log_file} for the run output.\n") + logger.info(f" ERROR: No log.lammps generated with {input_test} with return code {returncode}. Check the {log_file} for the run output.\n") logger.info(f"\n{input_test}:") logger.info(f"\n{error}") progress.write(f"{input}: {{ folder: {input_folder}, status: error, no log.lammps }}\n") @@ -498,11 +500,11 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file else: result.status = "error, other reason" logger.info(f"ERROR: Failed with {input_test} due to {result.status}.\n") - results.append(result) - progress.write(f"{input}: {{ folder: {input_folder}, status: {result.status} }}\n") - progress.close() - test_id = test_id + 1 - continue + results.append(result) + progress.write(f"{input}: {{ folder: {input_folder}, status: {result.status} }}\n") + progress.close() + test_id = test_id + 1 + continue logger.info(f" Comparing thermo output from log.lammps against the reference log file {thermo_ref_file}") if num_runs != num_runs_ref: From f84b18170f8b8ade235aba95c93630b847b91ba1 Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Thu, 25 Jul 2024 12:19:00 -0500 Subject: [PATCH 069/499] Reported different outcomes for the test runs, priotized running the input first, then processing the output, mem leaks and finally numerical checks --- tools/regression-tests/run_tests.py | 124 +++++++++++++++++----------- 1 file changed, 76 insertions(+), 48 deletions(-) diff --git a/tools/regression-tests/run_tests.py b/tools/regression-tests/run_tests.py index 1f35ae9574..8dc9de1d09 100644 --- a/tools/regression-tests/run_tests.py +++ b/tools/regression-tests/run_tests.py @@ -343,7 +343,10 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file nugget = float(config['nugget']) num_tests = len(input_list) + num_completed = 0 num_passed = 0 + num_error = 0 + num_memleak = 0 test_id = 0 # using REG-commented input scripts, now turned off (False) @@ -430,10 +433,11 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file pattern = f'log.{date}.{basename}.*' if fnmatch.fnmatch(file, pattern): p = file.rsplit('.', 1) - if max_np < int(p[1]): - max_np = int(p[1]) - logfile_exist = True - thermo_ref_file = file + if p[1].isnumeric(): + if max_np < int(p[1]): + max_np = int(p[1]) + logfile_exist = True + thermo_ref_file = file # if the maximum number of procs is different from the value in the configuration file # then override the setting for this input script @@ -441,48 +445,20 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file if max_np != int(config['nprocs']): config['nprocs'] = str(max_np) - if logfile_exist: - thermo_ref = extract_data_to_yaml(thermo_ref_file) - if thermo_ref: - num_runs_ref = len(thermo_ref) - else: - logger.info(f"SKIPPED: Error parsing {thermo_ref_file}.") - result.status = "skipped due to parsing the log file" - results.append(result) - progress.write(f"{input}: {{ folder: {input_folder}, status: skipped, unsupported log file format}}\n") - progress.close() - test_id = test_id + 1 - continue - else: - logger.info(f" Cannot find a reference log file for {input_test}.") - # try to read in the thermo yaml output from the working directory - thermo_ref_file = 'thermo.' + input + '.yaml' - file_exist = os.path.isfile(thermo_ref_file) - if file_exist == True: - thermo_ref = extract_thermo(thermo_ref_file) - num_runs_ref = len(thermo_ref) - else: - logger.info(f" SKIPPED: {thermo_ref_file} does not exist in the working directory.") - result.status = "skipped due to missing the log file" - results.append(result) - progress.write(f"{input}: {{ folder: {input_folder}, status: skipped, missing log file }}\n") - progress.close() - test_id = test_id + 1 - continue - # or more customizable with config.yaml cmd_str, output, error, returncode = execute(lmp_binary, config, input_test) # restore the nprocs value in the configuration config['nprocs'] = saved_nprocs - # process error code from the run + # check if a log.lammps file exists in the current folder if os.path.isfile("log.lammps") == False: logger.info(f" ERROR: No log.lammps generated with {input_test} with return code {returncode}. Check the {log_file} for the run output.\n") logger.info(f"\n{input_test}:") logger.info(f"\n{error}") progress.write(f"{input}: {{ folder: {input_folder}, status: error, no log.lammps }}\n") progress.close() + num_error = num_error + 1 test_id = test_id + 1 continue @@ -494,15 +470,16 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file logger.info(f"The run terminated with {input_test} gives the following output:\n") logger.info(f"\n{output}") if "Unrecognized" in output: - result.status = "error, unrecognized command" + result.status = "error, unrecognized command, package not installed" elif "Unknown" in output: - result.status = "error, unknown command" + result.status = "error, unknown command, package not installed" else: result.status = "error, other reason" logger.info(f"ERROR: Failed with {input_test} due to {result.status}.\n") results.append(result) progress.write(f"{input}: {{ folder: {input_folder}, status: {result.status} }}\n") progress.close() + num_error = num_error + 1 test_id = test_id + 1 continue @@ -513,9 +490,41 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file results.append(result) progress.write(f"{input}: {{ folder: {input_folder}, status: {result.status} }}\n") progress.close() + num_error = num_error + 1 test_id = test_id + 1 continue + # At this point, the run completed without trivial errors + # check if there is a reference log file for this input + if logfile_exist: + thermo_ref = extract_data_to_yaml(thermo_ref_file) + if thermo_ref: + num_runs_ref = len(thermo_ref) + else: + logger.info(f"ERROR: Error parsing {thermo_ref_file}.") + result.status = "skipped numerical checks due to parsing the log file" + results.append(result) + progress.write(f"{input}: {{ folder: {input_folder}, status: numerical checks skipped, unsupported log file format}}\n") + progress.close() + test_id = test_id + 1 + continue + else: + logger.info(f" Cannot find the reference log file for {input_test} with the expected format log.[date].{basename}.[nprocs]") + # try to read in the thermo yaml output from the working directory + thermo_ref_file = 'thermo.' + input + '.yaml' + file_exist = os.path.isfile(thermo_ref_file) + if file_exist == True: + thermo_ref = extract_thermo(thermo_ref_file) + num_runs_ref = len(thermo_ref) + else: + logger.info(f" ERROR: {thermo_ref_file} does not exist in the working directory.") + result.status = "skipped due to missing the reference log file" + results.append(result) + progress.write(f"{input}: {{ folder: {input_folder}, status: numerical checks skipped, missing the reference log file }}\n") + progress.close() + test_id = test_id + 1 + continue + # comparing output vs reference values width = 20 if verbose == True: @@ -617,18 +626,19 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file results.append(result) + # check if memleak detects from valgrind run (need to replace "mpirun" -> valgrind --leak-check=yes mpirun") msg = "completed" if "All heap blocks were free" in error: msg += ", no memory leak" else: msg += ", memory leaks detected" + num_memleak = num_memleak + 1 progress.write(f"{input}: {{ folder: {input_folder}, status: {msg} }}\n") progress.close() - #str_t = f"Completed " + input_test - #print(str_t) - #print("-"*(5*width+4)) + # count the number of completed runs + num_completed = num_completed + 1 test_id = test_id + 1 # remove the annotated input script @@ -636,7 +646,7 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file cmd_str = "rm " + input_test os.system(cmd_str) - return num_passed + return num_completed, num_passed, num_error, num_memleak if __name__ == "__main__": @@ -818,6 +828,13 @@ if __name__ == "__main__": except Exception: print(f" Cannot open progress file {progress_file_abs} to resume, rerun all the tests") + # initialize all the counters + total_tests = 0 + completed_tests = 0 + passed_tests = 0 + error_tests = 0 + memleak_tests = 0 + # default setting is to use inplace_input if inplace_input == True: @@ -832,8 +849,7 @@ if __name__ == "__main__": with Pool(num_workers) as pool: results = pool.starmap(func, args) ''' - total_tests = 0 - passed_tests = 0 + for directory in example_subfolders: @@ -853,8 +869,12 @@ if __name__ == "__main__": # iterate through the input scripts results = [] - num_passed = iterate(lmp_binary, directory, input_list, config, results, progress_file_abs, last_progress) + num_completed, num_passed, num_error, num_memleak = iterate(lmp_binary, directory, input_list, config, results, progress_file_abs, last_progress) + + completed_tests += num_completed passed_tests += num_passed + error_tests += num_error + memleak_tests += num_memleak # append the results to the all_results list all_results.extend(results) @@ -867,15 +887,23 @@ if __name__ == "__main__": input_list=['in.lj'] total_tests = len(input_list) results = [] - passed_tests = iterate(lmp_binary, pwd, input_list, config, results, progress_file_abs) + completed_tests, passed_tests, error_tests, memleak_tests = iterate(lmp_binary, pwd, input_list, config, results, progress_file_abs) all_results.extend(results) # print out summary - print("\nSummary:") - print(f" - {passed_tests} numerical tests passed / {total_tests} tests run") - print(f" - Test results in JUnit XML format are given in {output_file}.") - print(f" - Progress is given in {progress_file}.\n") + msg = "\nSummary:\n" + msg += f" Total {total_tests} runs\n" + msg += f" - {completed_tests} runs completed\n" + msg += f" - {error_tests} runs failed with error\n" + msg += f" - {memleak_tests} runs with memory leak detected\n" + msg += f" - {passed_tests} numerical tests passed\n\n" + msg = "\nOutput:\n" + msg += f" - Test results in JUnit XML format: {output_file}\n" + msg += f" - Progress with the input list : {progress_file}\n" + msg += f" - Running log : {log_file}" + print(msg) + # optional: need to check if junit_xml packaged is already installed in the env # generate a JUnit XML file From 0c5b9175d6be3e070e7fdb3e13b71d8dcc4c0f15 Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Thu, 25 Jul 2024 13:26:47 -0500 Subject: [PATCH 070/499] Fixed an issue with num_ref_runs not specified before use --- tools/regression-tests/run_tests.py | 25 +++++++++++++------------ 1 file changed, 13 insertions(+), 12 deletions(-) diff --git a/tools/regression-tests/run_tests.py b/tools/regression-tests/run_tests.py index 8dc9de1d09..2b9b8c0431 100644 --- a/tools/regression-tests/run_tests.py +++ b/tools/regression-tests/run_tests.py @@ -483,17 +483,6 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file test_id = test_id + 1 continue - logger.info(f" Comparing thermo output from log.lammps against the reference log file {thermo_ref_file}") - if num_runs != num_runs_ref: - logger.info(f"ERROR: Number of runs in log.lammps ({num_runs}) is not the same as that in the reference log ({num_runs_ref})") - result.status = "error, incomplete runs" - results.append(result) - progress.write(f"{input}: {{ folder: {input_folder}, status: {result.status} }}\n") - progress.close() - num_error = num_error + 1 - test_id = test_id + 1 - continue - # At this point, the run completed without trivial errors # check if there is a reference log file for this input if logfile_exist: @@ -524,7 +513,19 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file progress.close() test_id = test_id + 1 continue - + + logger.info(f" Comparing thermo output from log.lammps against the reference log file {thermo_ref_file}") + # check if the number of runs matches with that in the reference log file + if num_runs != num_runs_ref: + logger.info(f"ERROR: Number of runs in log.lammps ({num_runs}) is not the same as that in the reference log ({num_runs_ref})") + result.status = "error, incomplete runs" + results.append(result) + progress.write(f"{input}: {{ folder: {input_folder}, status: {result.status} }}\n") + progress.close() + num_error = num_error + 1 + test_id = test_id + 1 + continue + # comparing output vs reference values width = 20 if verbose == True: From 1e41dfaeb99901b83285e8c7e870eaeb037fda4f Mon Sep 17 00:00:00 2001 From: jtclemm Date: Thu, 25 Jul 2024 15:18:45 -0600 Subject: [PATCH 071/499] Adding movie references to BPM/RHEO --- doc/src/Howto_bpm.rst | 2 ++ doc/src/Howto_rheo.rst | 3 ++- doc/src/Packages_details.rst | 2 ++ 3 files changed, 6 insertions(+), 1 deletion(-) diff --git a/doc/src/Howto_bpm.rst b/doc/src/Howto_bpm.rst index 5aa277275d..86e091fcef 100644 --- a/doc/src/Howto_bpm.rst +++ b/doc/src/Howto_bpm.rst @@ -17,6 +17,8 @@ producing fracture. The examples/bpm directory has sample input scripts for simulations of the fragmentation of an impacted plate and the pouring of extended, elastic bodies. See :ref:`(Clemmer) ` for more general information on the approach and the LAMMPS implementation. +Example movies illustrating some of these capabilities are found at +https://www.lammps.org/movies.html#bpmpackage. ---------- diff --git a/doc/src/Howto_rheo.rst b/doc/src/Howto_rheo.rst index 34c0f7b6a1..332a0aadb6 100644 --- a/doc/src/Howto_rheo.rst +++ b/doc/src/Howto_rheo.rst @@ -16,7 +16,8 @@ associated with calculating gradients, reproducing kernels, etc. are separated into distinctclasses to simplify the development of new integration schemes which can call these calculations. Additional numerical details can be found in :ref:`(Palermo) ` and -:ref:`(Clemmer) `. +:ref:`(Clemmer) `. Example movies illustrating some of these +capabilities are found at https://www.lammps.org/movies.html#rheopackage. Note, if you simply want to run a traditional SPH simulation, the :ref:`SPH package ` package is likely better suited for your application. It has fewer advanced diff --git a/doc/src/Packages_details.rst b/doc/src/Packages_details.rst index b812ddd26a..c0c2340402 100644 --- a/doc/src/Packages_details.rst +++ b/doc/src/Packages_details.rst @@ -350,6 +350,7 @@ models for mesoscale simulations of solids and fracture. See the * :doc:`compute nbond/atom ` * :doc:`fix nve/bpm/sphere ` * :doc:`pair_style bpm/spring ` +* https://www.lammps.org/movies.html#bpmpackage * examples/bpm ---------- @@ -2658,6 +2659,7 @@ Thomas C. O'Connor (Carnegie Mellon University) * :doc:`fix rheo/viscosity ` * :doc:`pair_style rheo ` * :doc:`pair_style rheo/solid ` +* https://www.lammps.org/movies.html#rheopackage * examples/rheo ---------- From 1a344853e0f380a8e5f76df5fd1e9cba5cab604f Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Thu, 25 Jul 2024 16:49:53 -0500 Subject: [PATCH 072/499] Added more info on the number of input scripts per subfolder --- tools/regression-tests/run_tests.py | 22 ++++++++++++++++------ 1 file changed, 16 insertions(+), 6 deletions(-) diff --git a/tools/regression-tests/run_tests.py b/tools/regression-tests/run_tests.py index 2b9b8c0431..d4ef7aa01f 100644 --- a/tools/regression-tests/run_tests.py +++ b/tools/regression-tests/run_tests.py @@ -763,7 +763,9 @@ if __name__ == "__main__": p = subprocess.run(cmd_str, shell=True, text=True, capture_output=True) input_list = p.stdout.split('\n') input_list.remove("") - print(f"There are {len(input_list)} input scripts in total under the {example_toplevel} folder.") + msg = f"\nThere are {len(input_list)} input scripts in total under the {example_toplevel} folder." + print(msg) + logger.info(msg) # get the input file list # TODO: generate a list of tuples, each tuple contains a folder list for a worker, @@ -784,7 +786,11 @@ if __name__ == "__main__": filename = f"input-list-{idx}.txt" with open(filename, "w") as f: for folder in list_input: - f.write(folder + '\n') + # count the number of input scripts in each folder + cmd_str = f"ls {folder}/in.* | wc -l" + p = subprocess.run(cmd_str, shell=True, text=True, capture_output=True) + num_input = p.stdout.split('\n')[0] + f.write(folder + ' ' + num_input + '\n') f.close() idx = idx + 1 @@ -793,14 +799,18 @@ if __name__ == "__main__": # if a list of subfolders are provided from a text file (list_input from the command-line argument) elif len(list_input) != 0: - print(f"There are {len(list_input)} folders listed in {list_input}.") + num_inputscripts = 0 with open(list_input, "r") as f: all_subfolders = f.read().splitlines() f.close() - for folder in all_subfolders: - if len(folder) > 0: + for line in all_subfolders: + if len(line) > 0: + folder = line.split()[0] example_subfolders.append(folder) - + num_inputscripts += int(line.split()[1]) + msg = f"\nThere are {len(example_subfolders)} folders with {num_inputscripts} input scripts in total listed in {list_input}." + print(msg) + logger.info(msg) else: inplace_input = False From 59ef4929828e7323aca4fe7396e78b779fd53ecc Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Fri, 26 Jul 2024 09:51:19 -0500 Subject: [PATCH 073/499] Handled a few cases with mismatched columns in thermo output --- tools/regression-tests/run_tests.py | 172 +++++++++++++++++----------- 1 file changed, 104 insertions(+), 68 deletions(-) diff --git a/tools/regression-tests/run_tests.py b/tools/regression-tests/run_tests.py index d4ef7aa01f..ab5558f2c9 100644 --- a/tools/regression-tests/run_tests.py +++ b/tools/regression-tests/run_tests.py @@ -51,10 +51,10 @@ Example usage: 4) Test a LAMMPS binary with the whole top-level /examples folder in a LAMMPS source tree python3 run_tests.py --lmp-bin=/path/to/lmp_binary --examples-top-level=/path/to/lammps/examples - 5) Analyze (dry run) the LAMMPS binary annd whole top-level /examples folder in a LAMMPS source tree + 5) Analyze the LAMMPS binary annd whole top-level /examples folder in a LAMMPS source tree and generate separate input lists for 8 workers: python3 run_tests.py --lmp-bin=/path/to/lmp_binary --examples-top-level=/path/to/lammps/examples \ - --dry-run --num-workers=8 + --analyze --num-workers=8 This is used for splitting the subfolders into separate input lists and launching different instances of run_tests.py simultaneously. @@ -363,24 +363,25 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file # skip the input file if listed if 'skip' in config: if input in config['skip']: - msg = f"SKIPPED: {input} as specified in the configuration file {configFileName}" + msg = " + " + input + f" ({test_id+1}/{num_tests}): skipped as specified in {configFileName}" print(msg) logger.info(msg) progress.write(f"{input}: {{ folder: {input_folder}, status: skipped }}\n") progress.close() - test_id = test_id + 1 + #test_id = test_id + 1 continue # also skip if the test already completed if input in last_progress: status = last_progress[input]['status'] if status == 'completed': - msg = f"COMPLETED: {input} marked as completed in the progress file {progress_file}" + #msg = f" COMPLETED: {input} marked as completed in the progress file {progress_file}" + msg = " + " + input + f" ({test_id+1}/{num_tests}): marked as completed in the progress file {progress_file}" logger.info(msg) print(msg) progress.write(msg) progress.close() - test_id = test_id + 1 + #test_id = test_id + 1 continue str_t = " + " + input + f" ({test_id+1}/{num_tests})" @@ -467,7 +468,7 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file num_runs = len(thermo) if num_runs == 0: - logger.info(f"The run terminated with {input_test} gives the following output:\n") + logger.info(f"The run terminated with {input_test} gives the following output:") logger.info(f"\n{output}") if "Unrecognized" in output: result.status = "error, unrecognized command, package not installed" @@ -515,9 +516,12 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file continue logger.info(f" Comparing thermo output from log.lammps against the reference log file {thermo_ref_file}") + # check if the number of runs matches with that in the reference log file if num_runs != num_runs_ref: - logger.info(f"ERROR: Number of runs in log.lammps ({num_runs}) is not the same as that in the reference log ({num_runs_ref})") + logger.info(f" ERROR: Number of runs in log.lammps ({num_runs}) is " + "different from that in the reference log ({num_runs_ref})." + "Check README in the folder, possibly due to the mpirun command.") result.status = "error, incomplete runs" results.append(result) progress.write(f"{input}: {{ folder: {input_folder}, status: {result.status} }}\n") @@ -526,6 +530,21 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file test_id = test_id + 1 continue + # check if the number of fields match with that in the reference log file in the first run for early exit + num_fields = len(thermo[0]['keywords']) + num_fields_ref = len(thermo_ref[0]['keywords']) + if num_fields != num_fields_ref: + logger.info(f" ERROR: Number of thermo colums in log.lammps ({num_fields}) is " + "different from that in the reference log ({num_fields_ref}) in run {irun}. " + "Check README in the folder, possibly due to the mpirun command.") + result.status = "error, mismatched columns in the log files" + results.append(result) + progress.write(f"{input}: {{ folder: {input_folder}, status: {result.status} }}\n") + progress.close() + num_error = num_error + 1 + test_id = test_id + 1 + continue + # comparing output vs reference values width = 20 if verbose == True: @@ -538,69 +557,84 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file if input_test in config['overrides']: overrides = config['overrides'][input_test] - # iterate through all num_runs + # iterate through num_runs num_abs_failed = 0 num_rel_failed = 0 failed_abs_output = [] failed_rel_output = [] num_checks = 0 + mismatched_columns = False for irun in range(num_runs): num_fields = len(thermo[irun]['keywords']) + num_fields_ref = len(thermo_ref[irun]['keywords']) + if num_fields != num_fields_ref: + logger.info(f" ERROR: Number of thermo columns in log.lammps ({num_fields}) is " + "different from that in the reference log ({num_fields_ref}) in run {irun}. " + "Check README in the example folder, possibly due to the mpirun command.") + mismatched_columns = True + continue - # get the total number of the thermo output lines - nthermo_steps = len(thermo[irun]['data']) + # get the total number of the thermo output lines + nthermo_steps = len(thermo[irun]['data']) - # get the output at the last timestep - thermo_step = nthermo_steps - 1 + # get the output at the last timestep + thermo_step = nthermo_steps - 1 - # iterate over the fields - for i in range(num_fields): - quantity = thermo[irun]['keywords'][i] + # iterate over the fields + for i in range(num_fields): + quantity = thermo[irun]['keywords'][i] - val = thermo[irun]['data'][thermo_step][i] - ref = thermo_ref[irun]['data'][thermo_step][i] - abs_diff = abs(float(val) - float(ref)) + val = thermo[irun]['data'][thermo_step][i] + ref = thermo_ref[irun]['data'][thermo_step][i] + abs_diff = abs(float(val) - float(ref)) - if abs(float(ref)) > EPSILON: - rel_diff = abs(float(val) - float(ref))/abs(float(ref)) - else: - rel_diff = abs(float(val) - float(ref))/abs(float(ref)+nugget) + if abs(float(ref)) > EPSILON: + rel_diff = abs(float(val) - float(ref))/abs(float(ref)) + else: + rel_diff = abs(float(val) - float(ref))/abs(float(ref)+nugget) - abs_diff_check = "PASSED" - rel_diff_check = "PASSED" - - if quantity in config['tolerance'] or quantity in overrides: + abs_diff_check = "PASSED" + rel_diff_check = "PASSED" + + if quantity in config['tolerance'] or quantity in overrides: - if quantity in config['tolerance']: - abs_tol = float(config['tolerance'][quantity]['abs']) - rel_tol = float(config['tolerance'][quantity]['rel']) + if quantity in config['tolerance']: + abs_tol = float(config['tolerance'][quantity]['abs']) + rel_tol = float(config['tolerance'][quantity]['rel']) - # overrides the global tolerance values if specified - if quantity in overrides: - abs_tol = float(overrides[quantity]['abs']) - rel_tol = float(overrides[quantity]['rel']) + # overrides the global tolerance values if specified + if quantity in overrides: + abs_tol = float(overrides[quantity]['abs']) + rel_tol = float(overrides[quantity]['rel']) - num_checks = num_checks + 2 - if abs_diff > abs_tol: - abs_diff_check = "FAILED" - reason = f"Run {irun}: {quantity}: actual ({abs_diff:0.2e}) > expected ({abs_tol:0.2e})" - failed_abs_output.append(f"{reason}") - num_abs_failed = num_abs_failed + 1 - if rel_diff > rel_tol: - rel_diff_check = "FAILED" - reason = f"Run {irun}: {quantity}: actual ({rel_diff:0.2e}) > expected ({rel_tol:0.2e})" - failed_rel_output.append(f"{reason}") - num_rel_failed = num_rel_failed + 1 - else: - # N/A means that tolerances are not defined in the config file - abs_diff_check = "N/A" - rel_diff_check = "N/A" + num_checks = num_checks + 2 + if abs_diff > abs_tol: + abs_diff_check = "FAILED" + reason = f"Run {irun}: {quantity}: actual ({abs_diff:0.2e}) > expected ({abs_tol:0.2e})" + failed_abs_output.append(f"{reason}") + num_abs_failed = num_abs_failed + 1 + if rel_diff > rel_tol: + rel_diff_check = "FAILED" + reason = f"Run {irun}: {quantity}: actual ({rel_diff:0.2e}) > expected ({rel_tol:0.2e})" + failed_rel_output.append(f"{reason}") + num_rel_failed = num_rel_failed + 1 + else: + # N/A means that tolerances are not defined in the config file + abs_diff_check = "N/A" + rel_diff_check = "N/A" - if verbose == True and abs_diff_check != "N/A" and rel_diff_check != "N/A": - print(f"{thermo[irun]['keywords'][i].ljust(width)} {str(val).rjust(20)} {str(ref).rjust(20)} " - "{abs_diff_check.rjust(20)} {rel_diff_check.rjust(20)}") + if verbose == True and abs_diff_check != "N/A" and rel_diff_check != "N/A": + print(f"{thermo[irun]['keywords'][i].ljust(width)} {str(val).rjust(20)} {str(ref).rjust(20)} " + "{abs_diff_check.rjust(20)} {rel_diff_check.rjust(20)}") + + # after all runs completed, or are interrupted in one of the runs (mismatched_columns = True) + if mismatched_columns == True: + msg = f" mismatched log file." + print(msg) + logger.info(msg) + result.status = "failed" if num_abs_failed > 0: msg = f" {num_abs_failed} abs diff checks failed." @@ -662,7 +696,7 @@ if __name__ == "__main__": progress_file = "progress.yaml" log_file = "run.log" list_input = "" - dry_run = False + analyze = False # distribute the total number of input scripts over the workers num_workers = 1 @@ -685,8 +719,8 @@ if __name__ == "__main__": parser.add_argument("--output-file",dest="output", default=output_file, help="Output file") parser.add_argument("--log-file",dest="logfile", default=log_file, help="Log file") parser.add_argument("--progress-file",dest="progress_file", default=progress_file, help="Progress file") - parser.add_argument("--dry-run",dest="dry_run", action='store_true', default=False, - help="Only report statistics, not running the tests") + parser.add_argument("--analyze",dest="analyze", action='store_true', default=False, + help="Analyze and report statistics, not running the tests") args = parser.parse_args() @@ -706,7 +740,7 @@ if __name__ == "__main__": genref = args.genref verbose = args.verbose log_file = args.logfile - dry_run = args.dry_run + analyze = args.analyze resume = args.resume progress_file = args.progress_file @@ -814,8 +848,8 @@ if __name__ == "__main__": else: inplace_input = False - # if only statistics, not running any test - if dry_run == True: + # if analyze the example folders (and split into separate lists for top-level examples), not running any test + if analyze == True: quit() all_results = [] @@ -904,17 +938,19 @@ if __name__ == "__main__": # print out summary msg = "\nSummary:\n" - msg += f" Total {total_tests} runs\n" - msg += f" - {completed_tests} runs completed\n" - msg += f" - {error_tests} runs failed with error\n" - msg += f" - {memleak_tests} runs with memory leak detected\n" - msg += f" - {passed_tests} numerical tests passed\n\n" - msg = "\nOutput:\n" - msg += f" - Test results in JUnit XML format: {output_file}\n" - msg += f" - Progress with the input list : {progress_file}\n" - msg += f" - Running log : {log_file}" - print(msg) + msg += f" Total tests: {total_tests}\n" + msg += f" - Failed : {error_tests}\n" + msg += f" - Completed: {completed_tests}\n" + if memleak_tests < completed_tests: + msg += f" - memory leak detected : {memleak_tests}\n" + if passed_tests < completed_tests: + msg += f" - numerical tests passed: {passed_tests}\n" + msg += "\nOutput:\n" + msg += f" - Running log with screen output: {log_file}\n" + msg += f" - Progress with the input list : {progress_file}\n" + msg += f" - Regression test results : {output_file}\n" + print(msg) # optional: need to check if junit_xml packaged is already installed in the env # generate a JUnit XML file From 5bcf124431bda798ddf71977161344c2ab2296e4 Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Fri, 26 Jul 2024 12:23:58 -0500 Subject: [PATCH 074/499] Converted the return results from iterate() into a dict, processed memory leaks if valgrind is used --- tools/regression-tests/run_tests.py | 108 +++++++++++++++++----------- 1 file changed, 67 insertions(+), 41 deletions(-) diff --git a/tools/regression-tests/run_tests.py b/tools/regression-tests/run_tests.py index ab5558f2c9..5b67ad6073 100644 --- a/tools/regression-tests/run_tests.py +++ b/tools/regression-tests/run_tests.py @@ -224,7 +224,7 @@ def get_lammps_build_configuration(lmp_binary): def execute(lmp_binary, config, input_file_name, generate_ref_yaml=False): cmd_str = config['mpiexec'] + " " + config['mpiexec_numproc_flag'] + " " + config['nprocs'] + " " cmd_str += lmp_binary + " -in " + input_file_name + " " + config['args'] - logger.info(f" Executing: {cmd_str}") + logger.info(f" Executing: {cmd_str}") p = subprocess.run(cmd_str, shell=True, text=True, capture_output=True) return cmd_str, p.stdout, p.stderr, p.returncode @@ -312,39 +312,45 @@ def has_markers(inputFileName): ''' Iterate over a list of input files using the given lmp_binary, the testing configuration - return test results, as a list of TestResult instances lmp_binary : full path to the LAMMPS binary input_folder : the absolute path to the input files input_list : list of the input scripts under the input_folder config : the dict that contains the test configuration - results : the list of TestResult objects - progress_file: yaml file that stores the tested input script and status - last_progress: the dict that show the status of the last tests + + removeAnnotatedInput: True if the annotated input script will be removed + output_buf: placeholder for storing the output of a given worker + + return + results : a list of TestResult objects + stat : a dictionary that lists the number of passed, skipped, failed tests + progress_file: yaml file that stores the tested input script and status + last_progress: the dictionary that shows the status of the last tests NOTE: To map a function to individual workers: - def func(input1, input2, output): + def func(input1, input2, output_buf): # do smth return result # args is a list of num_workers tuples, each tuple contains the arguments passed to the function executed by a worker args = [] for i in range(num_workers): - args.append((input1, input2, output)) + args.append((input1, input2, output_buf)) with Pool(num_workers) as pool: results = pool.starmap(func, args) ''' -def iterate(lmp_binary, input_folder, input_list, config, results, progress_file, last_progress=None, removeAnnotatedInput=False, output=None): +def iterate(lmp_binary, input_folder, input_list, config, results, progress_file, last_progress=None, output_buf=None, removeAnnotatedInput=False): EPSILON = np.float64(config['epsilon']) nugget = float(config['nugget']) num_tests = len(input_list) num_completed = 0 num_passed = 0 + num_skipped = 0 num_error = 0 num_memleak = 0 test_id = 0 @@ -363,31 +369,31 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file # skip the input file if listed if 'skip' in config: if input in config['skip']: - msg = " + " + input + f" ({test_id+1}/{num_tests}): skipped as specified in {configFileName}" + msg = " + " + input + f" ({test_id+1}/{num_tests}): skipped as specified in {configFileName}" print(msg) logger.info(msg) progress.write(f"{input}: {{ folder: {input_folder}, status: skipped }}\n") progress.close() - #test_id = test_id + 1 + num_skipped = num_skipped + 1 + test_id = test_id + 1 continue # also skip if the test already completed if input in last_progress: status = last_progress[input]['status'] if status == 'completed': - #msg = f" COMPLETED: {input} marked as completed in the progress file {progress_file}" msg = " + " + input + f" ({test_id+1}/{num_tests}): marked as completed in the progress file {progress_file}" logger.info(msg) print(msg) progress.write(msg) progress.close() - #test_id = test_id + 1 + num_skipped = num_skipped + 1 + test_id = test_id + 1 continue - str_t = " + " + input + f" ({test_id+1}/{num_tests})" - result = TestResult(name=input, output="", time="", status="passed") + # if annotating input scripts with REG markers is True if using_markers == True: input_test = 'test.' + input if os.path.isfile(input) == True: @@ -400,16 +406,16 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file # if the input file with the REG markers does not exist # attempt to plug in the REG markers before each run command if os.path.isfile(input_markers) == False: - cmd_str = "cp " + input + " " + input_markers os.system(cmd_str) generate_markers(input, input_markers) process_markers(input_markers, input_test) - str_t = "\n + " + input_test + f" ({test_id+1}/{num_tests})" else: + # else the same file name for testing input_test = input + str_t = " + " + input_test + f" ({test_id+1}/{num_tests})" #logger.info(f"-"*len(str_t)) #print(f"-"*len(str_t)) logger.info(str_t) @@ -475,7 +481,7 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file elif "Unknown" in output: result.status = "error, unknown command, package not installed" else: - result.status = "error, other reason" + result.status = "error, due to other reason. Check the {logfile} for more details." logger.info(f"ERROR: Failed with {input_test} due to {result.status}.\n") results.append(result) progress.write(f"{input}: {{ folder: {input_folder}, status: {result.status} }}\n") @@ -491,15 +497,18 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file if thermo_ref: num_runs_ref = len(thermo_ref) else: - logger.info(f"ERROR: Error parsing {thermo_ref_file}.") + logger.info(f" ERROR: Error parsing {thermo_ref_file}.") result.status = "skipped numerical checks due to parsing the log file" results.append(result) progress.write(f"{input}: {{ folder: {input_folder}, status: numerical checks skipped, unsupported log file format}}\n") progress.close() + num_error = num_error + 1 test_id = test_id + 1 continue else: - logger.info(f" Cannot find the reference log file for {input_test} with the expected format log.[date].{basename}.[nprocs]") + msg = f" Cannot find the reference log file for {input_test} with the expected format log.[date].{basename}.*.[nprocs]" + logger.info(msg) + print(msg) # try to read in the thermo yaml output from the working directory thermo_ref_file = 'thermo.' + input + '.yaml' file_exist = os.path.isfile(thermo_ref_file) @@ -507,15 +516,16 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file thermo_ref = extract_thermo(thermo_ref_file) num_runs_ref = len(thermo_ref) else: - logger.info(f" ERROR: {thermo_ref_file} does not exist in the working directory.") + logger.info(f" {thermo_ref_file} also does not exist in the working directory.") result.status = "skipped due to missing the reference log file" results.append(result) progress.write(f"{input}: {{ folder: {input_folder}, status: numerical checks skipped, missing the reference log file }}\n") progress.close() + num_error = num_error + 1 test_id = test_id + 1 continue - logger.info(f" Comparing thermo output from log.lammps against the reference log file {thermo_ref_file}") + logger.info(f" Comparing thermo output from log.lammps against the reference log file {thermo_ref_file}") # check if the number of runs matches with that in the reference log file if num_runs != num_runs_ref: @@ -631,13 +641,13 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file # after all runs completed, or are interrupted in one of the runs (mismatched_columns = True) if mismatched_columns == True: - msg = f" mismatched log file." + msg = f" mismatched log file." print(msg) logger.info(msg) result.status = "failed" if num_abs_failed > 0: - msg = f" {num_abs_failed} abs diff checks failed." + msg = f" {num_abs_failed} abs diff thermo checks failed." print(msg) logger.info(msg) result.status = "failed" @@ -645,7 +655,7 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file for i in failed_abs_output: print(f"- {i}") if num_rel_failed > 0: - msg = f" {num_rel_failed} rel diff checks failed." + msg = f" {num_rel_failed} rel diff thermo checks failed." print(msg) logger.info(msg) result.status = "failed" @@ -653,7 +663,7 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file for i in failed_rel_output: print(f"- {i}") if num_abs_failed == 0 and num_rel_failed == 0: - msg = f" all {num_checks} checks passed." + msg = f" all {num_checks} thermo checks passed." print(msg) logger.info(msg) result.status = "passed" @@ -663,11 +673,12 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file # check if memleak detects from valgrind run (need to replace "mpirun" -> valgrind --leak-check=yes mpirun") msg = "completed" - if "All heap blocks were free" in error: - msg += ", no memory leak" - else: - msg += ", memory leaks detected" - num_memleak = num_memleak + 1 + if 'valgrind' in config['mpiexec']: + if "All heap blocks were free" in error: + msg += ", no memory leak" + else: + msg += ", memory leaks detected" + num_memleak = num_memleak + 1 progress.write(f"{input}: {{ folder: {input_folder}, status: {msg} }}\n") progress.close() @@ -677,11 +688,17 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file test_id = test_id + 1 # remove the annotated input script - if removeAnnotatedInput == True: + if removeAnnotatedInput == True and inplace_input == False: cmd_str = "rm " + input_test os.system(cmd_str) - return num_completed, num_passed, num_error, num_memleak + stat = { 'num_completed': num_completed, + 'num_passed': num_passed, + 'num_skipped': num_skipped, + 'num_error': num_error, + 'num_memleak': num_memleak + } + return stat if __name__ == "__main__": @@ -877,6 +894,7 @@ if __name__ == "__main__": total_tests = 0 completed_tests = 0 passed_tests = 0 + skipped_tests = 0 error_tests = 0 memleak_tests = 0 @@ -914,12 +932,13 @@ if __name__ == "__main__": # iterate through the input scripts results = [] - num_completed, num_passed, num_error, num_memleak = iterate(lmp_binary, directory, input_list, config, results, progress_file_abs, last_progress) + stat = iterate(lmp_binary, directory, input_list, config, results, progress_file_abs, last_progress) - completed_tests += num_completed - passed_tests += num_passed - error_tests += num_error - memleak_tests += num_memleak + completed_tests += stat['num_completed'] + skipped_tests += stat['num_skipped'] + passed_tests += stat['num_passed'] + error_tests += stat['num_error'] + memleak_tests += stat['num_memleak'] # append the results to the all_results list all_results.extend(results) @@ -932,18 +951,25 @@ if __name__ == "__main__": input_list=['in.lj'] total_tests = len(input_list) results = [] - completed_tests, passed_tests, error_tests, memleak_tests = iterate(lmp_binary, pwd, input_list, config, results, progress_file_abs) + stat = iterate(lmp_binary, pwd, input_list, config, results, progress_file_abs) + + completed_tests = stat['num_completed'] + skipped_tests = stat['num_skipped'] + passed_tests = stat['num_passed'] + error_tests = stat['num_error'] + memleak_tests = stat['num_memleak'] all_results.extend(results) # print out summary msg = "\nSummary:\n" - msg += f" Total tests: {total_tests}\n" + msg += f" Total number of input scripts: {total_tests}\n" + msg += f" - Skipped : {skipped_tests}\n" msg += f" - Failed : {error_tests}\n" msg += f" - Completed: {completed_tests}\n" - if memleak_tests < completed_tests: + if memleak_tests < completed_tests and 'valgrind' in config['mpiexec']: msg += f" - memory leak detected : {memleak_tests}\n" - if passed_tests < completed_tests: + if passed_tests <= completed_tests: msg += f" - numerical tests passed: {passed_tests}\n" msg += "\nOutput:\n" msg += f" - Running log with screen output: {log_file}\n" From 90d98d9a9242be0e5d41a70582b56ae31bc2bae1 Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Fri, 26 Jul 2024 12:26:37 -0500 Subject: [PATCH 075/499] Added a config file for valgrind tests --- tools/regression-tests/config_valgrind.yaml | 44 +++++++++++++++++++++ 1 file changed, 44 insertions(+) create mode 100644 tools/regression-tests/config_valgrind.yaml diff --git a/tools/regression-tests/config_valgrind.yaml b/tools/regression-tests/config_valgrind.yaml new file mode 100644 index 0000000000..6b48b411b6 --- /dev/null +++ b/tools/regression-tests/config_valgrind.yaml @@ -0,0 +1,44 @@ +--- + lmp_binary: "" + nprocs: "4" + args: "-cite none" + mpiexec: "valgrind --leak-check=full mpirun" + mpiexec_numproc_flag: "-np" + tolerance: + PotEng: + abs: 1e-4 + rel: 1e-7 + TotEng: + abs: 1e-4 + rel: 1e-7 + Press: + abs: 1e-4 + rel: 1e-7 + Temp: + abs: 1e-4 + rel: 1e-7 + E_vdwl: + abs: 1e-3 + rel: 1e-7 + overrides: + in.rigid.tnr: + Temp: + abs: 1e-3 + rel: 1e-5 + Press: + abs: 1e-2 + rel: 1e-4 + skip: + [ in.rigid.poems3, + in.rigid.poems4, + in.rigid.poems5, + in.peptide, + in.voronoi, + in.voronoi.2d, + in.voronoi.data, + ] + + nugget: 1.0 + epsilon: 1e-16 + + From e0857ad558b338bb0190dfcff7eb6f7ed3cacad0 Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Fri, 26 Jul 2024 14:11:43 -0500 Subject: [PATCH 076/499] Handled more cases with ERROR in log.lammps --- tools/regression-tests/run_tests.py | 780 ++++++++++++++-------------- 1 file changed, 389 insertions(+), 391 deletions(-) diff --git a/tools/regression-tests/run_tests.py b/tools/regression-tests/run_tests.py index 5b67ad6073..dc7edaa71e 100644 --- a/tools/regression-tests/run_tests.py +++ b/tools/regression-tests/run_tests.py @@ -1,6 +1,6 @@ #!/usr/bin/env python3 ''' -UPDATE: July 21, 2024: +UPDATE: July 26, 2024: Launching the LAMMPS binary under testing using a configuration defined in a yaml file (e.g. config.yaml). Comparing the output thermo with that in the existing log file (with the same nprocs) + data in the log files are extracted and converted into yaml data structure @@ -90,7 +90,391 @@ class TestResult: self.checks = 0 self.status = status +''' + Iterate over a list of input folders and scripts using the given lmp_binary and the testing configuration + lmp_binary : full path to the LAMMPS binary + input_folder : the absolute path to the input files + input_list : list of the input scripts under the input_folder + config : the dict that contains the test configuration + + output_buf: placeholder for storing the output of a given worker + + return + results : a list of TestResult objects + stat : a dictionary that lists the number of passed, skipped, failed tests + progress_file: yaml file that stores the tested input script and status + last_progress: the dictionary that shows the status of the last tests + + NOTE: + To map a function to individual workers: + + def func(input1, input2, output_buf): + # do smth + return result + + # args is a list of num_workers tuples, each tuple contains the arguments passed to the function executed by a worker + args = [] + for i in range(num_workers): + args.append((input1, input2, output_buf)) + + with Pool(num_workers) as pool: + results = pool.starmap(func, args) + +''' +def iterate(lmp_binary, input_folder, input_list, config, results, progress_file, last_progress=None, output_buf=None): + + EPSILON = np.float64(config['epsilon']) + nugget = float(config['nugget']) + + num_tests = len(input_list) + num_completed = 0 + num_passed = 0 + num_skipped = 0 + num_error = 0 + num_memleak = 0 + test_id = 0 + + # using REG-commented input scripts, now turned off (False) + using_markers = False + + # iterate over the input scripts + for input in input_list: + + # check if the progress file exists to append or create a new one + if os.path.isfile(progress_file) == True: + progress = open(progress_file, "a") + else: + progress = open(progress_file, "w") + + # skip the input file if listed in the config file + if 'skip' in config: + if input in config['skip']: + msg = " + " + input + f" ({test_id+1}/{num_tests}): skipped as specified in {configFileName}" + print(msg) + logger.info(msg) + progress.write(f"{input}: {{ folder: {input_folder}, status: skipped }}\n") + progress.close() + num_skipped = num_skipped + 1 + test_id = test_id + 1 + continue + + # also skip if the test already completed as marked in the progress file + if input in last_progress: + status = last_progress[input]['status'] + if status == 'completed': + msg = " + " + input + f" ({test_id+1}/{num_tests}): marked as completed in the progress file {progress_file}" + logger.info(msg) + print(msg) + progress.write(msg) + progress.close() + num_skipped = num_skipped + 1 + test_id = test_id + 1 + continue + + # if annotating input scripts with REG markers is True + if using_markers == True: + input_test = 'test.' + input + if os.path.isfile(input) == True: + if has_markers(input): + process_markers(input, input_test) + + else: + print(f"WARNING: {input} does not have REG markers") + input_markers = input + '.markers' + # if the input file with the REG markers does not exist + # attempt to plug in the REG markers before each run command + if os.path.isfile(input_markers) == False: + cmd_str = "cp " + input + " " + input_markers + os.system(cmd_str) + generate_markers(input, input_markers) + process_markers(input_markers, input_test) + + else: + # else the same file name for testing + input_test = input + + str_t = " + " + input_test + f" ({test_id+1}/{num_tests})" + logger.info(str_t) + print(str_t) + + # check if a log file exists in the current folder: log.DDMMMYY.basename.[nprocs] + basename = input_test.replace('in.','') + logfile_exist = False + + # if there are multiple log files for different number of procs, pick the maximum number + cmd_str = "ls log.*" + p = subprocess.run(cmd_str, shell=True, text=True, capture_output=True) + logfile_list = p.stdout.split('\n') + logfile_list.remove('') + + max_np = 1 + for file in logfile_list: + # looks for pattern log.{date}.{basename}.g++.{nprocs} + # get the date from the log files + date = file.split('.',2)[1] + pattern = f'log.{date}.{basename}.*' + if fnmatch.fnmatch(file, pattern): + p = file.rsplit('.', 1) + if p[1].isnumeric(): + if max_np < int(p[1]): + max_np = int(p[1]) + logfile_exist = True + thermo_ref_file = file + + # if the maximum number of procs is different from the value in the configuration file + # then override the setting for this input script + saved_nprocs = config['nprocs'] + if max_np != int(config['nprocs']): + config['nprocs'] = str(max_np) + + result = TestResult(name=input, output="", time="", status="passed") + + # run the LAMMPS binary with the input script + cmd_str, output, error, returncode = execute(lmp_binary, config, input_test) + + # restore the nprocs value in the configuration + config['nprocs'] = saved_nprocs + + # check if a log.lammps file exists in the current folder + if os.path.isfile("log.lammps") == False: + logger.info(f" ERROR: No log.lammps generated with {input_test} with return code {returncode}. Check the {log_file} for the run output.\n") + logger.info(f"\n{input_test}:") + logger.info(f"\n{error}") + progress.write(f"{input}: {{ folder: {input_folder}, status: error, no log.lammps }}\n") + progress.close() + num_error = num_error + 1 + test_id = test_id + 1 + continue + + # process thermo output from the run + thermo = extract_data_to_yaml("log.lammps") + num_runs = len(thermo) + + if "ERROR" in output or num_runs == 0: + cmd_str = "grep ERROR log.lammps" + p = subprocess.run(cmd_str, shell=True, text=True, capture_output=True) + error_line = p.stdout.split('\n')[0] + logger.info(f" The run terminated with {input_test} gives the following output:") + logger.info(f" {error_line}") + if "Unrecognized" in output: + result.status = "error, unrecognized command, package not installed" + elif "Unknown" in output: + result.status = "error, unknown command, package not installed" + else: + result.status = f"error, due to {error_line}." + logger.info(f" Failed with {input_test}.\n") + results.append(result) + progress.write(f"{input}: {{ folder: {input_folder}, status: {result.status} }}\n") + progress.close() + num_error = num_error + 1 + test_id = test_id + 1 + continue + + # At this point, the run completed without trivial errors + # check if there is a reference log file for this input + if logfile_exist: + thermo_ref = extract_data_to_yaml(thermo_ref_file) + if thermo_ref: + num_runs_ref = len(thermo_ref) + else: + logger.info(f" ERROR: Error parsing {thermo_ref_file}.") + result.status = "skipped numerical checks due to parsing the log file" + results.append(result) + progress.write(f"{input}: {{ folder: {input_folder}, status: numerical checks skipped, unsupported log file format}}\n") + progress.close() + num_error = num_error + 1 + test_id = test_id + 1 + continue + else: + msg = f" Cannot find the reference log file for {input_test} with the expected format log.[date].{basename}.*.[nprocs]" + logger.info(msg) + print(msg) + # try to read in the thermo yaml output from the working directory + thermo_ref_file = 'thermo.' + input + '.yaml' + file_exist = os.path.isfile(thermo_ref_file) + if file_exist == True: + thermo_ref = extract_thermo(thermo_ref_file) + num_runs_ref = len(thermo_ref) + else: + logger.info(f" {thermo_ref_file} also does not exist in the working directory.") + result.status = "skipped due to missing the reference log file" + results.append(result) + progress.write(f"{input}: {{ folder: {input_folder}, status: numerical checks skipped, missing the reference log file }}\n") + progress.close() + num_error = num_error + 1 + test_id = test_id + 1 + continue + + logger.info(f" Comparing thermo output from log.lammps against the reference log file {thermo_ref_file}") + + # check if the number of runs matches with that in the reference log file + if num_runs != num_runs_ref: + logger.info(f" ERROR: Number of runs in log.lammps ({num_runs}) is different from that in the reference log ({num_runs_ref})." + "Check README in the folder, possibly due to the mpirun command.") + result.status = "error, incomplete runs" + results.append(result) + progress.write(f"{input}: {{ folder: {input_folder}, status: {result.status} }}\n") + progress.close() + num_error = num_error + 1 + test_id = test_id + 1 + continue + + # check if the number of fields match with that in the reference log file in the first run for early exit + num_fields = len(thermo[0]['keywords']) + num_fields_ref = len(thermo_ref[0]['keywords']) + if num_fields != num_fields_ref: + logger.info(f" ERROR: Number of thermo colums in log.lammps ({num_fields}) is different from that in the reference log ({num_fields_ref}) in run {irun}. " + "Check README in the folder, possibly due to the mpirun command.") + result.status = "error, mismatched columns in the log files" + results.append(result) + progress.write(f"{input}: {{ folder: {input_folder}, status: {result.status} }}\n") + progress.close() + num_error = num_error + 1 + test_id = test_id + 1 + continue + + # comparing output vs reference values + width = 20 + if verbose == True: + print("Quantities".ljust(width) + "Output".center(width) + "Reference".center(width) + + "Abs Diff Check".center(width) + "Rel Diff Check".center(width)) + + # check if overrides for this input scipt is specified + overrides = {} + if 'overrides' in config: + if input_test in config['overrides']: + overrides = config['overrides'][input_test] + + # iterate through num_runs + + num_abs_failed = 0 + num_rel_failed = 0 + failed_abs_output = [] + failed_rel_output = [] + num_checks = 0 + mismatched_columns = False + + for irun in range(num_runs): + num_fields = len(thermo[irun]['keywords']) + num_fields_ref = len(thermo_ref[irun]['keywords']) + if num_fields != num_fields_ref: + logger.info(f" ERROR: Number of thermo columns in log.lammps ({num_fields}) is " + "different from that in the reference log ({num_fields_ref}) in run {irun}. " + "Check README in the example folder, possibly due to the mpirun command.") + mismatched_columns = True + continue + + # get the total number of the thermo output lines + nthermo_steps = len(thermo[irun]['data']) + + # get the output at the last timestep + thermo_step = nthermo_steps - 1 + + # iterate over the fields + for i in range(num_fields): + quantity = thermo[irun]['keywords'][i] + + val = thermo[irun]['data'][thermo_step][i] + ref = thermo_ref[irun]['data'][thermo_step][i] + abs_diff = abs(float(val) - float(ref)) + + if abs(float(ref)) > EPSILON: + rel_diff = abs(float(val) - float(ref))/abs(float(ref)) + else: + rel_diff = abs(float(val) - float(ref))/abs(float(ref)+nugget) + + abs_diff_check = "PASSED" + rel_diff_check = "PASSED" + + if quantity in config['tolerance'] or quantity in overrides: + + if quantity in config['tolerance']: + abs_tol = float(config['tolerance'][quantity]['abs']) + rel_tol = float(config['tolerance'][quantity]['rel']) + + # overrides the global tolerance values if specified + if quantity in overrides: + abs_tol = float(overrides[quantity]['abs']) + rel_tol = float(overrides[quantity]['rel']) + + num_checks = num_checks + 2 + if abs_diff > abs_tol: + abs_diff_check = "FAILED" + reason = f"Run {irun}: {quantity}: actual ({abs_diff:0.2e}) > expected ({abs_tol:0.2e})" + failed_abs_output.append(f"{reason}") + num_abs_failed = num_abs_failed + 1 + if rel_diff > rel_tol: + rel_diff_check = "FAILED" + reason = f"Run {irun}: {quantity}: actual ({rel_diff:0.2e}) > expected ({rel_tol:0.2e})" + failed_rel_output.append(f"{reason}") + num_rel_failed = num_rel_failed + 1 + else: + # N/A means that tolerances are not defined in the config file + abs_diff_check = "N/A" + rel_diff_check = "N/A" + + if verbose == True and abs_diff_check != "N/A" and rel_diff_check != "N/A": + print(f"{thermo[irun]['keywords'][i].ljust(width)} {str(val).rjust(20)} {str(ref).rjust(20)} " + "{abs_diff_check.rjust(20)} {rel_diff_check.rjust(20)}") + + # after all runs completed, or are interrupted in one of the runs (mismatched_columns = True) + if mismatched_columns == True: + msg = f" mismatched log file." + print(msg) + logger.info(msg) + result.status = "failed" + + if num_abs_failed > 0: + msg = f" {num_abs_failed} abs diff thermo checks failed." + print(msg) + logger.info(msg) + result.status = "failed" + if verbose == True: + for i in failed_abs_output: + print(f"- {i}") + if num_rel_failed > 0: + msg = f" {num_rel_failed} rel diff thermo checks failed." + print(msg) + logger.info(msg) + result.status = "failed" + if verbose == True: + for i in failed_rel_output: + print(f"- {i}") + if num_abs_failed == 0 and num_rel_failed == 0: + msg = f" all {num_checks} thermo checks passed." + print(msg) + logger.info(msg) + result.status = "passed" + num_passed = num_passed + 1 + + results.append(result) + + # check if memleak detects from valgrind run (need to replace "mpirun" -> valgrind --leak-check=yes mpirun") + msg = "completed" + if 'valgrind' in config['mpiexec']: + if "All heap blocks were free" in error: + msg += ", no memory leak" + else: + msg += ", memory leaks detected" + num_memleak = num_memleak + 1 + + progress.write(f"{input}: {{ folder: {input_folder}, status: {msg} }}\n") + progress.close() + + # count the number of completed runs + num_completed = num_completed + 1 + test_id = test_id + 1 + + stat = { 'num_completed': num_completed, + 'num_passed': num_passed, + 'num_skipped': num_skipped, + 'num_error': num_error, + 'num_memleak': num_memleak, + } + return stat + +# HELPER FUNCTIONS ''' get the thermo output from a log file with thermo style yaml @@ -310,396 +694,10 @@ def has_markers(inputFileName): return True return False -''' - Iterate over a list of input files using the given lmp_binary, the testing configuration - - lmp_binary : full path to the LAMMPS binary - input_folder : the absolute path to the input files - input_list : list of the input scripts under the input_folder - config : the dict that contains the test configuration - - removeAnnotatedInput: True if the annotated input script will be removed - output_buf: placeholder for storing the output of a given worker - - return - results : a list of TestResult objects - stat : a dictionary that lists the number of passed, skipped, failed tests - progress_file: yaml file that stores the tested input script and status - last_progress: the dictionary that shows the status of the last tests - - NOTE: - To map a function to individual workers: - - def func(input1, input2, output_buf): - # do smth - return result - - # args is a list of num_workers tuples, each tuple contains the arguments passed to the function executed by a worker - args = [] - for i in range(num_workers): - args.append((input1, input2, output_buf)) - - with Pool(num_workers) as pool: - results = pool.starmap(func, args) ''' -def iterate(lmp_binary, input_folder, input_list, config, results, progress_file, last_progress=None, output_buf=None, removeAnnotatedInput=False): - EPSILON = np.float64(config['epsilon']) - nugget = float(config['nugget']) - - num_tests = len(input_list) - num_completed = 0 - num_passed = 0 - num_skipped = 0 - num_error = 0 - num_memleak = 0 - test_id = 0 - - # using REG-commented input scripts, now turned off (False) - using_markers = False - - # iterate over the input scripts - for input in input_list: - - if os.path.isfile(progress_file) == True: - progress = open(progress_file, "a") - else: - progress = open(progress_file, "w") - - # skip the input file if listed - if 'skip' in config: - if input in config['skip']: - msg = " + " + input + f" ({test_id+1}/{num_tests}): skipped as specified in {configFileName}" - print(msg) - logger.info(msg) - progress.write(f"{input}: {{ folder: {input_folder}, status: skipped }}\n") - progress.close() - num_skipped = num_skipped + 1 - test_id = test_id + 1 - continue - - # also skip if the test already completed - if input in last_progress: - status = last_progress[input]['status'] - if status == 'completed': - msg = " + " + input + f" ({test_id+1}/{num_tests}): marked as completed in the progress file {progress_file}" - logger.info(msg) - print(msg) - progress.write(msg) - progress.close() - num_skipped = num_skipped + 1 - test_id = test_id + 1 - continue - - result = TestResult(name=input, output="", time="", status="passed") - - # if annotating input scripts with REG markers is True - if using_markers == True: - input_test = 'test.' + input - if os.path.isfile(input) == True: - if has_markers(input): - process_markers(input, input_test) - - else: - print(f"WARNING: {input} does not have REG markers") - input_markers = input + '.markers' - # if the input file with the REG markers does not exist - # attempt to plug in the REG markers before each run command - if os.path.isfile(input_markers) == False: - cmd_str = "cp " + input + " " + input_markers - os.system(cmd_str) - generate_markers(input, input_markers) - process_markers(input_markers, input_test) - - else: - # else the same file name for testing - input_test = input - - str_t = " + " + input_test + f" ({test_id+1}/{num_tests})" - #logger.info(f"-"*len(str_t)) - #print(f"-"*len(str_t)) - logger.info(str_t) - print(str_t) - - - # check if a log file exists in the current folder: log.DDMMMYY.basename.[nprocs] - basename = input_test.replace('in.','') - logfile_exist = False - - # if there are multiple log files for different number of procs, pick the maximum number - cmd_str = "ls log.*" - p = subprocess.run(cmd_str, shell=True, text=True, capture_output=True) - logfile_list = p.stdout.split('\n') - logfile_list.remove('') - - max_np = 1 - for file in logfile_list: - # looks for pattern log.{date}.{basename}.g++.{nprocs} - # get the date from the log files - date = file.split('.',2)[1] - pattern = f'log.{date}.{basename}.*' - if fnmatch.fnmatch(file, pattern): - p = file.rsplit('.', 1) - if p[1].isnumeric(): - if max_np < int(p[1]): - max_np = int(p[1]) - logfile_exist = True - thermo_ref_file = file - - # if the maximum number of procs is different from the value in the configuration file - # then override the setting for this input script - saved_nprocs = config['nprocs'] - if max_np != int(config['nprocs']): - config['nprocs'] = str(max_np) - - # or more customizable with config.yaml - cmd_str, output, error, returncode = execute(lmp_binary, config, input_test) - - # restore the nprocs value in the configuration - config['nprocs'] = saved_nprocs - - # check if a log.lammps file exists in the current folder - if os.path.isfile("log.lammps") == False: - logger.info(f" ERROR: No log.lammps generated with {input_test} with return code {returncode}. Check the {log_file} for the run output.\n") - logger.info(f"\n{input_test}:") - logger.info(f"\n{error}") - progress.write(f"{input}: {{ folder: {input_folder}, status: error, no log.lammps }}\n") - progress.close() - num_error = num_error + 1 - test_id = test_id + 1 - continue - - # process thermo output from the run - thermo = extract_data_to_yaml("log.lammps") - - num_runs = len(thermo) - if num_runs == 0: - logger.info(f"The run terminated with {input_test} gives the following output:") - logger.info(f"\n{output}") - if "Unrecognized" in output: - result.status = "error, unrecognized command, package not installed" - elif "Unknown" in output: - result.status = "error, unknown command, package not installed" - else: - result.status = "error, due to other reason. Check the {logfile} for more details." - logger.info(f"ERROR: Failed with {input_test} due to {result.status}.\n") - results.append(result) - progress.write(f"{input}: {{ folder: {input_folder}, status: {result.status} }}\n") - progress.close() - num_error = num_error + 1 - test_id = test_id + 1 - continue - - # At this point, the run completed without trivial errors - # check if there is a reference log file for this input - if logfile_exist: - thermo_ref = extract_data_to_yaml(thermo_ref_file) - if thermo_ref: - num_runs_ref = len(thermo_ref) - else: - logger.info(f" ERROR: Error parsing {thermo_ref_file}.") - result.status = "skipped numerical checks due to parsing the log file" - results.append(result) - progress.write(f"{input}: {{ folder: {input_folder}, status: numerical checks skipped, unsupported log file format}}\n") - progress.close() - num_error = num_error + 1 - test_id = test_id + 1 - continue - else: - msg = f" Cannot find the reference log file for {input_test} with the expected format log.[date].{basename}.*.[nprocs]" - logger.info(msg) - print(msg) - # try to read in the thermo yaml output from the working directory - thermo_ref_file = 'thermo.' + input + '.yaml' - file_exist = os.path.isfile(thermo_ref_file) - if file_exist == True: - thermo_ref = extract_thermo(thermo_ref_file) - num_runs_ref = len(thermo_ref) - else: - logger.info(f" {thermo_ref_file} also does not exist in the working directory.") - result.status = "skipped due to missing the reference log file" - results.append(result) - progress.write(f"{input}: {{ folder: {input_folder}, status: numerical checks skipped, missing the reference log file }}\n") - progress.close() - num_error = num_error + 1 - test_id = test_id + 1 - continue - - logger.info(f" Comparing thermo output from log.lammps against the reference log file {thermo_ref_file}") - - # check if the number of runs matches with that in the reference log file - if num_runs != num_runs_ref: - logger.info(f" ERROR: Number of runs in log.lammps ({num_runs}) is " - "different from that in the reference log ({num_runs_ref})." - "Check README in the folder, possibly due to the mpirun command.") - result.status = "error, incomplete runs" - results.append(result) - progress.write(f"{input}: {{ folder: {input_folder}, status: {result.status} }}\n") - progress.close() - num_error = num_error + 1 - test_id = test_id + 1 - continue - - # check if the number of fields match with that in the reference log file in the first run for early exit - num_fields = len(thermo[0]['keywords']) - num_fields_ref = len(thermo_ref[0]['keywords']) - if num_fields != num_fields_ref: - logger.info(f" ERROR: Number of thermo colums in log.lammps ({num_fields}) is " - "different from that in the reference log ({num_fields_ref}) in run {irun}. " - "Check README in the folder, possibly due to the mpirun command.") - result.status = "error, mismatched columns in the log files" - results.append(result) - progress.write(f"{input}: {{ folder: {input_folder}, status: {result.status} }}\n") - progress.close() - num_error = num_error + 1 - test_id = test_id + 1 - continue - - # comparing output vs reference values - width = 20 - if verbose == True: - print("Quantities".ljust(width) + "Output".center(width) + "Reference".center(width) + - "Abs Diff Check".center(width) + "Rel Diff Check".center(width)) - - # check if overrides for this input scipt is specified - overrides = {} - if 'overrides' in config: - if input_test in config['overrides']: - overrides = config['overrides'][input_test] - - # iterate through num_runs - - num_abs_failed = 0 - num_rel_failed = 0 - failed_abs_output = [] - failed_rel_output = [] - num_checks = 0 - mismatched_columns = False - - for irun in range(num_runs): - num_fields = len(thermo[irun]['keywords']) - num_fields_ref = len(thermo_ref[irun]['keywords']) - if num_fields != num_fields_ref: - logger.info(f" ERROR: Number of thermo columns in log.lammps ({num_fields}) is " - "different from that in the reference log ({num_fields_ref}) in run {irun}. " - "Check README in the example folder, possibly due to the mpirun command.") - mismatched_columns = True - continue - - # get the total number of the thermo output lines - nthermo_steps = len(thermo[irun]['data']) - - # get the output at the last timestep - thermo_step = nthermo_steps - 1 - - # iterate over the fields - for i in range(num_fields): - quantity = thermo[irun]['keywords'][i] - - val = thermo[irun]['data'][thermo_step][i] - ref = thermo_ref[irun]['data'][thermo_step][i] - abs_diff = abs(float(val) - float(ref)) - - if abs(float(ref)) > EPSILON: - rel_diff = abs(float(val) - float(ref))/abs(float(ref)) - else: - rel_diff = abs(float(val) - float(ref))/abs(float(ref)+nugget) - - abs_diff_check = "PASSED" - rel_diff_check = "PASSED" - - if quantity in config['tolerance'] or quantity in overrides: - - if quantity in config['tolerance']: - abs_tol = float(config['tolerance'][quantity]['abs']) - rel_tol = float(config['tolerance'][quantity]['rel']) - - # overrides the global tolerance values if specified - if quantity in overrides: - abs_tol = float(overrides[quantity]['abs']) - rel_tol = float(overrides[quantity]['rel']) - - num_checks = num_checks + 2 - if abs_diff > abs_tol: - abs_diff_check = "FAILED" - reason = f"Run {irun}: {quantity}: actual ({abs_diff:0.2e}) > expected ({abs_tol:0.2e})" - failed_abs_output.append(f"{reason}") - num_abs_failed = num_abs_failed + 1 - if rel_diff > rel_tol: - rel_diff_check = "FAILED" - reason = f"Run {irun}: {quantity}: actual ({rel_diff:0.2e}) > expected ({rel_tol:0.2e})" - failed_rel_output.append(f"{reason}") - num_rel_failed = num_rel_failed + 1 - else: - # N/A means that tolerances are not defined in the config file - abs_diff_check = "N/A" - rel_diff_check = "N/A" - - if verbose == True and abs_diff_check != "N/A" and rel_diff_check != "N/A": - print(f"{thermo[irun]['keywords'][i].ljust(width)} {str(val).rjust(20)} {str(ref).rjust(20)} " - "{abs_diff_check.rjust(20)} {rel_diff_check.rjust(20)}") - - # after all runs completed, or are interrupted in one of the runs (mismatched_columns = True) - if mismatched_columns == True: - msg = f" mismatched log file." - print(msg) - logger.info(msg) - result.status = "failed" - - if num_abs_failed > 0: - msg = f" {num_abs_failed} abs diff thermo checks failed." - print(msg) - logger.info(msg) - result.status = "failed" - if verbose == True: - for i in failed_abs_output: - print(f"- {i}") - if num_rel_failed > 0: - msg = f" {num_rel_failed} rel diff thermo checks failed." - print(msg) - logger.info(msg) - result.status = "failed" - if verbose == True: - for i in failed_rel_output: - print(f"- {i}") - if num_abs_failed == 0 and num_rel_failed == 0: - msg = f" all {num_checks} thermo checks passed." - print(msg) - logger.info(msg) - result.status = "passed" - num_passed = num_passed + 1 - - results.append(result) - - # check if memleak detects from valgrind run (need to replace "mpirun" -> valgrind --leak-check=yes mpirun") - msg = "completed" - if 'valgrind' in config['mpiexec']: - if "All heap blocks were free" in error: - msg += ", no memory leak" - else: - msg += ", memory leaks detected" - num_memleak = num_memleak + 1 - - progress.write(f"{input}: {{ folder: {input_folder}, status: {msg} }}\n") - progress.close() - - # count the number of completed runs - num_completed = num_completed + 1 - test_id = test_id + 1 - - # remove the annotated input script - if removeAnnotatedInput == True and inplace_input == False: - cmd_str = "rm " + input_test - os.system(cmd_str) - - stat = { 'num_completed': num_completed, - 'num_passed': num_passed, - 'num_skipped': num_skipped, - 'num_error': num_error, - 'num_memleak': num_memleak - } - return stat - + Main entry +''' if __name__ == "__main__": # default values @@ -737,7 +735,7 @@ if __name__ == "__main__": parser.add_argument("--log-file",dest="logfile", default=log_file, help="Log file") parser.add_argument("--progress-file",dest="progress_file", default=progress_file, help="Progress file") parser.add_argument("--analyze",dest="analyze", action='store_true', default=False, - help="Analyze and report statistics, not running the tests") + help="Analyze the testing folders and report statistics, not running the tests") args = parser.parse_args() @@ -901,7 +899,7 @@ if __name__ == "__main__": # default setting is to use inplace_input if inplace_input == True: - # change dir to a folder under examples/, need to use os.chdir() + # change dir to a folder under examples/ # TODO: loop through the subfolders under examples/, depending on the installed packages ''' From 50bf022946f795c31461870f9ff66bb30a938a32 Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Fri, 26 Jul 2024 15:19:01 -0500 Subject: [PATCH 077/499] Improved error messages in the log files --- tools/regression-tests/run_tests.py | 16 +++++++++------- 1 file changed, 9 insertions(+), 7 deletions(-) diff --git a/tools/regression-tests/run_tests.py b/tools/regression-tests/run_tests.py index dc7edaa71e..ab084aef47 100644 --- a/tools/regression-tests/run_tests.py +++ b/tools/regression-tests/run_tests.py @@ -256,7 +256,10 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file p = subprocess.run(cmd_str, shell=True, text=True, capture_output=True) error_line = p.stdout.split('\n')[0] logger.info(f" The run terminated with {input_test} gives the following output:") - logger.info(f" {error_line}") + if len(error_line) > 0: + logger.info(f" {error_line}") + else: + logger.info(f" {output}") if "Unrecognized" in output: result.status = "error, unrecognized command, package not installed" elif "Unknown" in output: @@ -310,7 +313,7 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file # check if the number of runs matches with that in the reference log file if num_runs != num_runs_ref: - logger.info(f" ERROR: Number of runs in log.lammps ({num_runs}) is different from that in the reference log ({num_runs_ref})." + logger.info(f" ERROR: Number of runs in log.lammps ({num_runs}) is different from that in the reference log ({num_runs_ref})." "Check README in the folder, possibly due to the mpirun command.") result.status = "error, incomplete runs" results.append(result) @@ -324,8 +327,8 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file num_fields = len(thermo[0]['keywords']) num_fields_ref = len(thermo_ref[0]['keywords']) if num_fields != num_fields_ref: - logger.info(f" ERROR: Number of thermo colums in log.lammps ({num_fields}) is different from that in the reference log ({num_fields_ref}) in run {irun}. " - "Check README in the folder, possibly due to the mpirun command.") + logger.info(f" ERROR: Number of thermo colums in log.lammps ({num_fields}) is different from that in the reference log ({num_fields_ref}) in run {irun}.") + logger.info(f" Check README in the folder for the proper mpirun command") result.status = "error, mismatched columns in the log files" results.append(result) progress.write(f"{input}: {{ folder: {input_folder}, status: {result.status} }}\n") @@ -359,9 +362,8 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file num_fields = len(thermo[irun]['keywords']) num_fields_ref = len(thermo_ref[irun]['keywords']) if num_fields != num_fields_ref: - logger.info(f" ERROR: Number of thermo columns in log.lammps ({num_fields}) is " - "different from that in the reference log ({num_fields_ref}) in run {irun}. " - "Check README in the example folder, possibly due to the mpirun command.") + logger.info(f" ERROR: Number of thermo columns in log.lammps ({num_fields}) is different from that in the reference log ({num_fields_ref}) in run {irun}.") + logger.info(f" Check README in the folder for the proper mpirun command") mismatched_columns = True continue From ab0da442a43484df0f2ebefb66866e4519cfeb30 Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Fri, 26 Jul 2024 23:51:23 -0500 Subject: [PATCH 078/499] Handled cases where log files have different thermo ouput columns than the reference log file (in.hyper.local) in subsequent runs --- tools/regression-tests/run_tests.py | 10 +++++----- 1 file changed, 5 insertions(+), 5 deletions(-) diff --git a/tools/regression-tests/run_tests.py b/tools/regression-tests/run_tests.py index ab084aef47..28215220af 100644 --- a/tools/regression-tests/run_tests.py +++ b/tools/regression-tests/run_tests.py @@ -250,11 +250,12 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file # process thermo output from the run thermo = extract_data_to_yaml("log.lammps") num_runs = len(thermo) - + if "ERROR" in output or num_runs == 0: cmd_str = "grep ERROR log.lammps" p = subprocess.run(cmd_str, shell=True, text=True, capture_output=True) error_line = p.stdout.split('\n')[0] + logger.info(f" The run terminated with {input_test} gives the following output:") if len(error_line) > 0: logger.info(f" {error_line}") @@ -327,8 +328,8 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file num_fields = len(thermo[0]['keywords']) num_fields_ref = len(thermo_ref[0]['keywords']) if num_fields != num_fields_ref: - logger.info(f" ERROR: Number of thermo colums in log.lammps ({num_fields}) is different from that in the reference log ({num_fields_ref}) in run {irun}.") - logger.info(f" Check README in the folder for the proper mpirun command") + logger.info(f" ERROR: Number of thermo colums in log.lammps ({num_fields}) is different from that in the reference log ({num_fields_ref}) in the first run.") + logger.info(f" Check both log files for more details.") result.status = "error, mismatched columns in the log files" results.append(result) progress.write(f"{input}: {{ folder: {input_folder}, status: {result.status} }}\n") @@ -363,7 +364,6 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file num_fields_ref = len(thermo_ref[irun]['keywords']) if num_fields != num_fields_ref: logger.info(f" ERROR: Number of thermo columns in log.lammps ({num_fields}) is different from that in the reference log ({num_fields_ref}) in run {irun}.") - logger.info(f" Check README in the folder for the proper mpirun command") mismatched_columns = True continue @@ -422,7 +422,7 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file # after all runs completed, or are interrupted in one of the runs (mismatched_columns = True) if mismatched_columns == True: - msg = f" mismatched log file." + msg = f" mismatched log files after the first run. Check both log files for more details." print(msg) logger.info(msg) result.status = "failed" From aa32273aa1fbd11065f41c830f1e2e62d8fd2fea Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Sat, 27 Jul 2024 17:10:23 -0500 Subject: [PATCH 079/499] Allowed to skip input scripts whose name matches patterns, handled cases where runs completed but log.lammps has irregular format (multi, in.tmd) --- tools/regression-tests/config.yaml | 2 + tools/regression-tests/run_tests.py | 64 +++++++++++++++++++++-------- 2 files changed, 50 insertions(+), 16 deletions(-) diff --git a/tools/regression-tests/config.yaml b/tools/regression-tests/config.yaml index e72c98a3fa..24f1ab0d67 100644 --- a/tools/regression-tests/config.yaml +++ b/tools/regression-tests/config.yaml @@ -36,6 +36,8 @@ in.voronoi, in.voronoi.2d, in.voronoi.data, + in.*_imd*, + in.bucky-plus-cnt*, ] nugget: 1.0 diff --git a/tools/regression-tests/run_tests.py b/tools/regression-tests/run_tests.py index 28215220af..ae1becdd82 100644 --- a/tools/regression-tests/run_tests.py +++ b/tools/regression-tests/run_tests.py @@ -124,9 +124,6 @@ class TestResult: ''' def iterate(lmp_binary, input_folder, input_list, config, results, progress_file, last_progress=None, output_buf=None): - EPSILON = np.float64(config['epsilon']) - nugget = float(config['nugget']) - num_tests = len(input_list) num_completed = 0 num_passed = 0 @@ -137,6 +134,8 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file # using REG-commented input scripts, now turned off (False) using_markers = False + EPSILON = np.float64(config['epsilon']) + nugget = float(config['nugget']) # iterate over the input scripts for input in input_list: @@ -147,7 +146,7 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file else: progress = open(progress_file, "w") - # skip the input file if listed in the config file + # skip the input file if listed in the config file or matched with a pattern if 'skip' in config: if input in config['skip']: msg = " + " + input + f" ({test_id+1}/{num_tests}): skipped as specified in {configFileName}" @@ -159,6 +158,23 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file test_id = test_id + 1 continue + matched_pattern = False + for skipped_files in config['skip']: + if '*' in skipped_files: + if fnmatch.fnmatch(input, skipped_files): + matched_pattern = True + break + + if matched_pattern == True: + msg = " + " + input + f" ({test_id+1}/{num_tests}): skipped as specified in {configFileName}" + print(msg) + logger.info(msg) + progress.write(f"{input}: {{ folder: {input_folder}, status: skipped }}\n") + progress.close() + num_skipped = num_skipped + 1 + test_id = test_id + 1 + continue + # also skip if the test already completed as marked in the progress file if input in last_progress: status = last_progress[input]['status'] @@ -247,31 +263,47 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file test_id = test_id + 1 continue - # process thermo output from the run - thermo = extract_data_to_yaml("log.lammps") - num_runs = len(thermo) - - if "ERROR" in output or num_runs == 0: + # check if the output contains ERROR + if "ERROR" in output: cmd_str = "grep ERROR log.lammps" p = subprocess.run(cmd_str, shell=True, text=True, capture_output=True) error_line = p.stdout.split('\n')[0] - logger.info(f" The run terminated with {input_test} gives the following output:") - if len(error_line) > 0: - logger.info(f" {error_line}") - else: - logger.info(f" {output}") + logger.info(f" {error_line}") if "Unrecognized" in output: result.status = "error, unrecognized command, package not installed" elif "Unknown" in output: result.status = "error, unknown command, package not installed" + elif num_runs == 0: + result.status = f"num runs being {num_runs}." else: - result.status = f"error, due to {error_line}." + result.status = f"error, due to num runs being {num_runs}." + + logger.info(f" {output}") logger.info(f" Failed with {input_test}.\n") + num_error = num_error + 1 + results.append(result) progress.write(f"{input}: {{ folder: {input_folder}, status: {result.status} }}\n") progress.close() - num_error = num_error + 1 + + test_id = test_id + 1 + continue + + # process thermo output in log.lammps from the run + thermo = extract_data_to_yaml("log.lammps") + num_runs = len(thermo) + + # the run completed normally but log.lammps is not friendly for parsing into YAML format + if num_runs == 0: + logger.info(f" The run terminated with {input_test} gives the following output:") + logger.info(f" {output}") + result.status = "completed, error parsing log.lammps into YAML" + results.append(result) + progress.write(f"{input}: {{ folder: {input_folder}, status: {result.status} }}\n") + progress.close() + + num_completed = num_completed + 1 test_id = test_id + 1 continue From d101fecf4d24ca5589329078f46d075b27ddc159 Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Sun, 28 Jul 2024 16:47:56 -0500 Subject: [PATCH 080/499] Fixed bugs with num_runs undefined --- tools/regression-tests/run_tests.py | 4 +--- 1 file changed, 1 insertion(+), 3 deletions(-) diff --git a/tools/regression-tests/run_tests.py b/tools/regression-tests/run_tests.py index ae1becdd82..0da904c61c 100644 --- a/tools/regression-tests/run_tests.py +++ b/tools/regression-tests/run_tests.py @@ -274,10 +274,8 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file result.status = "error, unrecognized command, package not installed" elif "Unknown" in output: result.status = "error, unknown command, package not installed" - elif num_runs == 0: - result.status = f"num runs being {num_runs}." else: - result.status = f"error, due to num runs being {num_runs}." + result.status = f"error, see output." logger.info(f" {output}") logger.info(f" Failed with {input_test}.\n") From 3155b6f361d2d7240597e9f8197bfaa2016eda35 Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Mon, 29 Jul 2024 09:41:13 -0500 Subject: [PATCH 081/499] Avoided rewriting progress with completed runs, improved parsing log.lammps to yaml --- tools/regression-tests/run_tests.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/tools/regression-tests/run_tests.py b/tools/regression-tests/run_tests.py index 0da904c61c..b8456bb133 100644 --- a/tools/regression-tests/run_tests.py +++ b/tools/regression-tests/run_tests.py @@ -182,7 +182,7 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file msg = " + " + input + f" ({test_id+1}/{num_tests}): marked as completed in the progress file {progress_file}" logger.info(msg) print(msg) - progress.write(msg) + # No need to write to progress again that the run is completed progress.close() num_skipped = num_skipped + 1 test_id = test_id + 1 @@ -541,7 +541,7 @@ def extract_data_to_yaml(inputFileName): docs = "" num_thermo_cols = 0 for line in lines: - if "Step" in line: + if "Step" in line and line[0] != '#': line.strip() keywords = line.split() num_thermo_cols = len(keywords) From e870217507841a8718168b56b3daf1b391d374f9 Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Mon, 29 Jul 2024 11:45:22 -0500 Subject: [PATCH 082/499] Handled cases to skip when resuming from last progress --- tools/regression-tests/run_tests.py | 18 ++++++++++++++---- 1 file changed, 14 insertions(+), 4 deletions(-) diff --git a/tools/regression-tests/run_tests.py b/tools/regression-tests/run_tests.py index b8456bb133..b17a73c9db 100644 --- a/tools/regression-tests/run_tests.py +++ b/tools/regression-tests/run_tests.py @@ -178,8 +178,8 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file # also skip if the test already completed as marked in the progress file if input in last_progress: status = last_progress[input]['status'] - if status == 'completed': - msg = " + " + input + f" ({test_id+1}/{num_tests}): marked as completed in the progress file {progress_file}" + if 'completed' in status or 'numerical checks skipped' in status: + msg = " + " + input + f" ({test_id+1}/{num_tests}): marked as completed or numerical checks skipped (see {progress_file})" logger.info(msg) print(msg) # No need to write to progress again that the run is completed @@ -188,6 +188,16 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file test_id = test_id + 1 continue + if 'packaged not installed' in status: + msg = " + " + input + f" ({test_id+1}/{num_tests}): due to package not installed (see {progress_file})" + logger.info(msg) + print(msg) + # No need to write to progress again that the run gets error due to missing packages + progress.close() + num_skipped = num_skipped + 1 + test_id = test_id + 1 + continue + # if annotating input scripts with REG markers is True if using_markers == True: input_test = 'test.' + input @@ -315,7 +325,7 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file logger.info(f" ERROR: Error parsing {thermo_ref_file}.") result.status = "skipped numerical checks due to parsing the log file" results.append(result) - progress.write(f"{input}: {{ folder: {input_folder}, status: numerical checks skipped, unsupported log file format}}\n") + progress.write(f"{input}: {{ folder: {input_folder}, status: completed, numerical checks skipped, unsupported log file format}}\n") progress.close() num_error = num_error + 1 test_id = test_id + 1 @@ -334,7 +344,7 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file logger.info(f" {thermo_ref_file} also does not exist in the working directory.") result.status = "skipped due to missing the reference log file" results.append(result) - progress.write(f"{input}: {{ folder: {input_folder}, status: numerical checks skipped, missing the reference log file }}\n") + progress.write(f"{input}: {{ folder: {input_folder}, status: completed, numerical checks skipped, missing the reference log file }}\n") progress.close() num_error = num_error + 1 test_id = test_id + 1 From 0b4dad1335af5d0d1a5fd6ddbae43904f377f94b Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Mon, 29 Jul 2024 12:12:23 -0500 Subject: [PATCH 083/499] Made progress status as a whole string --- tools/regression-tests/run_tests.py | 20 ++++++++++---------- 1 file changed, 10 insertions(+), 10 deletions(-) diff --git a/tools/regression-tests/run_tests.py b/tools/regression-tests/run_tests.py index b17a73c9db..259e797e3e 100644 --- a/tools/regression-tests/run_tests.py +++ b/tools/regression-tests/run_tests.py @@ -152,7 +152,7 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file msg = " + " + input + f" ({test_id+1}/{num_tests}): skipped as specified in {configFileName}" print(msg) logger.info(msg) - progress.write(f"{input}: {{ folder: {input_folder}, status: skipped }}\n") + progress.write(f"{input}: {{ folder: {input_folder}, status: \"skipped\" }}\n") progress.close() num_skipped = num_skipped + 1 test_id = test_id + 1 @@ -169,7 +169,7 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file msg = " + " + input + f" ({test_id+1}/{num_tests}): skipped as specified in {configFileName}" print(msg) logger.info(msg) - progress.write(f"{input}: {{ folder: {input_folder}, status: skipped }}\n") + progress.write(f"{input}: {{ folder: {input_folder}, status: \"skipped\" }}\n") progress.close() num_skipped = num_skipped + 1 test_id = test_id + 1 @@ -267,7 +267,7 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file logger.info(f" ERROR: No log.lammps generated with {input_test} with return code {returncode}. Check the {log_file} for the run output.\n") logger.info(f"\n{input_test}:") logger.info(f"\n{error}") - progress.write(f"{input}: {{ folder: {input_folder}, status: error, no log.lammps }}\n") + progress.write(f"{input}: {{ folder: {input_folder}, status: \"error, no log.lammps\" }}\n") progress.close() num_error = num_error + 1 test_id = test_id + 1 @@ -292,7 +292,7 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file num_error = num_error + 1 results.append(result) - progress.write(f"{input}: {{ folder: {input_folder}, status: {result.status} }}\n") + progress.write(f"{input}: {{ folder: {input_folder}, status: \"{result.status}\" }}\n") progress.close() test_id = test_id + 1 @@ -308,7 +308,7 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file logger.info(f" {output}") result.status = "completed, error parsing log.lammps into YAML" results.append(result) - progress.write(f"{input}: {{ folder: {input_folder}, status: {result.status} }}\n") + progress.write(f"{input}: {{ folder: {input_folder}, status: \"{result.status}\" }}\n") progress.close() num_completed = num_completed + 1 @@ -325,7 +325,7 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file logger.info(f" ERROR: Error parsing {thermo_ref_file}.") result.status = "skipped numerical checks due to parsing the log file" results.append(result) - progress.write(f"{input}: {{ folder: {input_folder}, status: completed, numerical checks skipped, unsupported log file format}}\n") + progress.write(f"{input}: {{ folder: {input_folder}, status: \"completed, numerical checks skipped, unsupported log file format\" }}\n") progress.close() num_error = num_error + 1 test_id = test_id + 1 @@ -344,7 +344,7 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file logger.info(f" {thermo_ref_file} also does not exist in the working directory.") result.status = "skipped due to missing the reference log file" results.append(result) - progress.write(f"{input}: {{ folder: {input_folder}, status: completed, numerical checks skipped, missing the reference log file }}\n") + progress.write(f"{input}: {{ folder: {input_folder}, status: \"completed, numerical checks skipped, missing the reference log file\" }}\n") progress.close() num_error = num_error + 1 test_id = test_id + 1 @@ -358,7 +358,7 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file "Check README in the folder, possibly due to the mpirun command.") result.status = "error, incomplete runs" results.append(result) - progress.write(f"{input}: {{ folder: {input_folder}, status: {result.status} }}\n") + progress.write(f"{input}: {{ folder: {input_folder}, status: \"{result.status}\" }}\n") progress.close() num_error = num_error + 1 test_id = test_id + 1 @@ -372,7 +372,7 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file logger.info(f" Check both log files for more details.") result.status = "error, mismatched columns in the log files" results.append(result) - progress.write(f"{input}: {{ folder: {input_folder}, status: {result.status} }}\n") + progress.write(f"{input}: {{ folder: {input_folder}, status: \"{result.status}\" }}\n") progress.close() num_error = num_error + 1 test_id = test_id + 1 @@ -501,7 +501,7 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file msg += ", memory leaks detected" num_memleak = num_memleak + 1 - progress.write(f"{input}: {{ folder: {input_folder}, status: {msg} }}\n") + progress.write(f"{input}: {{ folder: {input_folder}, status: \"{msg}\" }}\n") progress.close() # count the number of completed runs From 7decc333273597a043ceee51adaf2b1c1658bbae Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Tue, 30 Jul 2024 12:05:47 -0500 Subject: [PATCH 084/499] Fixed mpiexec valgrind command line, enforced a single proc run --- tools/regression-tests/config_valgrind.yaml | 13 ++----------- tools/regression-tests/run_tests.py | 9 ++++++++- 2 files changed, 10 insertions(+), 12 deletions(-) diff --git a/tools/regression-tests/config_valgrind.yaml b/tools/regression-tests/config_valgrind.yaml index 6b48b411b6..2948897b71 100644 --- a/tools/regression-tests/config_valgrind.yaml +++ b/tools/regression-tests/config_valgrind.yaml @@ -1,8 +1,8 @@ --- lmp_binary: "" - nprocs: "4" + nprocs: "1" args: "-cite none" - mpiexec: "valgrind --leak-check=full mpirun" + mpiexec: "mpirun valgrind --leak-check=full --show-leak-kinds=all --track-origin=yes" mpiexec_numproc_flag: "-np" tolerance: PotEng: @@ -28,15 +28,6 @@ Press: abs: 1e-2 rel: 1e-4 - skip: - [ in.rigid.poems3, - in.rigid.poems4, - in.rigid.poems5, - in.peptide, - in.voronoi, - in.voronoi.2d, - in.voronoi.data, - ] nugget: 1.0 epsilon: 1e-16 diff --git a/tools/regression-tests/run_tests.py b/tools/regression-tests/run_tests.py index 259e797e3e..654d570b84 100644 --- a/tools/regression-tests/run_tests.py +++ b/tools/regression-tests/run_tests.py @@ -252,7 +252,14 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file # then override the setting for this input script saved_nprocs = config['nprocs'] if max_np != int(config['nprocs']): - config['nprocs'] = str(max_np) + config['nprocs'] = "str(max_np)" + + # if valgrind is used for mem check, the run command will be + # mpirun valgrind --leak-check=full --show-leak-kinds=all --track-origin=yes /path/to/lmp_binary -in in.txt + # so both mpiexec_numproc_flag and nprocs are empty + if 'valgrind' in config['mpiexec']: + config['nprocs'] = "" + config['mpiexec_numproc_flag'] = "" result = TestResult(name=input, output="", time="", status="passed") From d68bc9f628a8984f4925fe1d435d9d110e86d12c Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 30 Jul 2024 21:02:55 -0400 Subject: [PATCH 085/499] replace remaining calls to atof() with std::stod() --- src/DPD-REACT/fix_eos_table_rx.cpp | 18 +++++++++--------- src/DPD-REACT/fix_rx.cpp | 8 ++++---- src/DPD-REACT/pair_exp6_rx.cpp | 6 +++--- src/DPD-REACT/pair_multi_lucy.cpp | 8 ++++---- src/DPD-REACT/pair_multi_lucy_rx.cpp | 8 ++++---- src/KOKKOS/pair_exp6_rx_kokkos.cpp | 6 +++--- src/MGPT/mgpt_readpot.cpp | 2 +- 7 files changed, 28 insertions(+), 28 deletions(-) diff --git a/src/DPD-REACT/fix_eos_table_rx.cpp b/src/DPD-REACT/fix_eos_table_rx.cpp index bf71b502f0..d53ba91a50 100644 --- a/src/DPD-REACT/fix_eos_table_rx.cpp +++ b/src/DPD-REACT/fix_eos_table_rx.cpp @@ -134,11 +134,11 @@ FixEOStableRX::FixEOStableRX(LAMMPS *lmp, int narg, char **arg) : } if (rx_flag) read_file(arg[7]); - else dHf[0] = atof(arg[7]); + else dHf[0] = std::stod(arg[7]); if (narg==10) { - energyCorr[0] = atof(arg[8]); - tempCorrCoeff[0] = atof(arg[9]); + energyCorr[0] = std::stod(arg[8]); + tempCorrCoeff[0] = std::stod(arg[9]); } comm_forward = 3; @@ -373,11 +373,11 @@ void FixEOStableRX::read_file(char *file) if (strcmp(words[0],&atom->dvname[ispecies][0]) == 0) break; if (ispecies < nspecies) { - dHf[ispecies] = atof(words[1]); + dHf[ispecies] = std::stod(words[1]); if (nwords > min_params_per_line+1) { - energyCorr[ispecies] = atof(words[2]); - tempCorrCoeff[ispecies] = atof(words[3]); - moleculeCorrCoeff[ispecies] = atof(words[4]); + energyCorr[ispecies] = std::stod(words[2]); + tempCorrCoeff[ispecies] = std::stod(words[3]); + moleculeCorrCoeff[ispecies] = std::stod(words[4]); } } } @@ -482,7 +482,7 @@ void FixEOStableRX::read_table(Table *tb, Table *tb2, char *file, char *keyword) word = strtok(line," \t\n\r\f"); word = strtok(nullptr," \t\n\r\f"); - rtmp = atof(word); + rtmp = std::stod(word); for (int icolumn=0; icolumn < ncolumn; icolumn++) { ispecies = eosSpecies[icolumn]; @@ -491,7 +491,7 @@ void FixEOStableRX::read_table(Table *tb, Table *tb2, char *file, char *keyword) Table *tbl2 = &tables2[ispecies]; word = strtok(nullptr," \t\n\r\f"); - tmpE = atof(word); + tmpE = std::stod(word); tbl->rfile[i] = rtmp; tbl->efile[i] = tmpE; diff --git a/src/DPD-REACT/fix_rx.cpp b/src/DPD-REACT/fix_rx.cpp index a7e9e4ea77..fe7538bd10 100644 --- a/src/DPD-REACT/fix_rx.cpp +++ b/src/DPD-REACT/fix_rx.cpp @@ -863,7 +863,7 @@ void FixRX::read_file(char *file) word = strtok(line," \t\n\r\f"); while (word != nullptr) { - tmpStoich = atof(word); + tmpStoich = std::stod(word); word = strtok(nullptr, " \t\n\r\f"); for (ispecies = 0; ispecies < nspecies; ispecies++) { if (strcmp(word,&atom->dvname[ispecies][0]) == 0) { @@ -886,13 +886,13 @@ void FixRX::read_file(char *file) if (strcmp(word,"=") == 0) sign = 1.0; if (strcmp(word,"+") != 0 && strcmp(word,"=") != 0) { if (word==nullptr) error->all(FLERR,"Missing parameters in reaction kinetic equation"); - Arr[nreactions] = atof(word); + Arr[nreactions] = std::stod(word); word = strtok(nullptr, " \t\n\r\f"); if (word==nullptr) error->all(FLERR,"Missing parameters in reaction kinetic equation"); - nArr[nreactions] = atof(word); + nArr[nreactions] = std::stod(word); word = strtok(nullptr, " \t\n\r\f"); if (word==nullptr) error->all(FLERR,"Missing parameters in reaction kinetic equation"); - Ea[nreactions] = atof(word); + Ea[nreactions] = std::stod(word); sign = -1.0; break; } diff --git a/src/DPD-REACT/pair_exp6_rx.cpp b/src/DPD-REACT/pair_exp6_rx.cpp index e0ac9c0b27..0cd9dd3a05 100644 --- a/src/DPD-REACT/pair_exp6_rx.cpp +++ b/src/DPD-REACT/pair_exp6_rx.cpp @@ -889,15 +889,15 @@ void PairExp6rx::read_file2(char *file) if (strcmp(words[0],"alpha") == 0) { for (int ii=1; iirflag = RLINEAR; else if (strcmp(word,"RSQ") == 0) tb->rflag = RSQ; word = strtok(nullptr," \t\n\r\f"); - tb->rlo = atof(word); + tb->rlo = std::stod(word); word = strtok(nullptr," \t\n\r\f"); - tb->rhi = atof(word); + tb->rhi = std::stod(word); } else if (strcmp(word,"FP") == 0) { tb->fpflag = 1; word = strtok(nullptr," \t\n\r\f"); - tb->fplo = atof(word); + tb->fplo = std::stod(word); word = strtok(nullptr," \t\n\r\f"); - tb->fphi = atof(word); + tb->fphi = std::stod(word); } else { printf("WORD: %s\n",word); error->one(FLERR,"Invalid keyword in pair table parameters"); diff --git a/src/DPD-REACT/pair_multi_lucy_rx.cpp b/src/DPD-REACT/pair_multi_lucy_rx.cpp index c248d92694..5acf40c72f 100644 --- a/src/DPD-REACT/pair_multi_lucy_rx.cpp +++ b/src/DPD-REACT/pair_multi_lucy_rx.cpp @@ -617,15 +617,15 @@ void PairMultiLucyRX::param_extract(Table *tb, char *line) if (strcmp(word,"R") == 0) tb->rflag = RLINEAR; else if (strcmp(word,"RSQ") == 0) tb->rflag = RSQ; word = strtok(nullptr," \t\n\r\f"); - tb->rlo = atof(word); + tb->rlo = std::stod(word); word = strtok(nullptr," \t\n\r\f"); - tb->rhi = atof(word); + tb->rhi = std::stod(word); } else if (strcmp(word,"FP") == 0) { tb->fpflag = 1; word = strtok(nullptr," \t\n\r\f"); - tb->fplo = atof(word); + tb->fplo = std::stod(word); word = strtok(nullptr," \t\n\r\f"); - tb->fphi = atof(word); + tb->fphi = std::stod(word); } else { printf("WORD: %s\n",word); error->one(FLERR,"Invalid keyword in pair table parameters"); diff --git a/src/KOKKOS/pair_exp6_rx_kokkos.cpp b/src/KOKKOS/pair_exp6_rx_kokkos.cpp index dad7413669..7eddd7527e 100644 --- a/src/KOKKOS/pair_exp6_rx_kokkos.cpp +++ b/src/KOKKOS/pair_exp6_rx_kokkos.cpp @@ -1771,9 +1771,9 @@ void PairExp6rxKokkos::read_file(char *file) params[nparams].potential = utils::strdup(words[1]); if (strcmp(params[nparams].potential,"exp6") == 0) { - params[nparams].alpha = atof(words[2]); - params[nparams].epsilon = atof(words[3]); - params[nparams].rm = atof(words[4]); + params[nparams].alpha = std::stod(words[2]); + params[nparams].epsilon = std::stod(words[3]); + params[nparams].rm = std::stod(words[4]); if (params[nparams].epsilon <= 0.0 || params[nparams].rm <= 0.0 || params[nparams].alpha < 0.0) error->all(FLERR,"Illegal exp6/rx parameters. Rm and Epsilon must be greater than zero. Alpha cannot be negative."); diff --git a/src/MGPT/mgpt_readpot.cpp b/src/MGPT/mgpt_readpot.cpp index 3cc5d5d693..3bb39ab353 100644 --- a/src/MGPT/mgpt_readpot.cpp +++ b/src/MGPT/mgpt_readpot.cpp @@ -531,7 +531,7 @@ void potdata::readpot(const char *parmin_file,const char *potin_file,const doubl /* int main(int argc,char *argv[]) { - double vol = atof(argv[3]); + double vol = std::stod(argv[3]); int n = 25,i; printf("%% parmin = %s\n%% potin = %s\n%% vol = %15.5e\n", From cc1e0ac9c53bb5a81155d0fb9c3c74af814b5c88 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 30 Jul 2024 21:50:44 -0400 Subject: [PATCH 086/499] replace atoi() with std::stoi() --- src/DPD-REACT/fix_eos_table.cpp | 4 ++-- src/DPD-REACT/fix_eos_table_rx.cpp | 2 +- src/DPD-REACT/pair_multi_lucy.cpp | 2 +- src/DPD-REACT/pair_multi_lucy_rx.cpp | 2 +- src/H5MD/dump_h5md.cpp | 2 +- src/INTEL/fix_intel.cpp | 14 +++++++------- src/KIM/kim_param.cpp | 6 +++--- src/KIM/pair_kim.cpp | 6 +++--- src/KOKKOS/kokkos.cpp | 12 ++++++------ src/MANYBODY/pair_extep.cpp | 2 +- src/MOLFILE/reader_molfile.cpp | 2 +- src/reader_xyz.cpp | 2 +- 12 files changed, 28 insertions(+), 28 deletions(-) diff --git a/src/DPD-REACT/fix_eos_table.cpp b/src/DPD-REACT/fix_eos_table.cpp index 42567119df..b287a6b0dd 100644 --- a/src/DPD-REACT/fix_eos_table.cpp +++ b/src/DPD-REACT/fix_eos_table.cpp @@ -307,8 +307,8 @@ void FixEOStable::param_extract(Table *tb, Table *tb2, char *line) while (word) { if (strcmp(word,"N") == 0) { word = strtok(nullptr," \t\n\r\f"); - tb->ninput = atoi(word); - tb2->ninput = atoi(word); + tb->ninput = std::stoi(word); + tb2->ninput = std::stoi(word); } else { error->one(FLERR,"Invalid keyword in fix eos/table parameters"); } diff --git a/src/DPD-REACT/fix_eos_table_rx.cpp b/src/DPD-REACT/fix_eos_table_rx.cpp index d53ba91a50..bd7f4bd8cc 100644 --- a/src/DPD-REACT/fix_eos_table_rx.cpp +++ b/src/DPD-REACT/fix_eos_table_rx.cpp @@ -574,7 +574,7 @@ void FixEOStableRX::param_extract(Table *tb, char *line) char *word = strtok(line," \t\n\r\f"); if (strcmp(word,"N") == 0) { word = strtok(nullptr," \t\n\r\f"); - tb->ninput = atoi(word); + tb->ninput = std::stoi(word); } else error->one(FLERR,"Invalid keyword in fix eos/table/rx parameters"); word = strtok(nullptr," \t\n\r\f"); diff --git a/src/DPD-REACT/pair_multi_lucy.cpp b/src/DPD-REACT/pair_multi_lucy.cpp index 772008b3d4..cb9ab92694 100644 --- a/src/DPD-REACT/pair_multi_lucy.cpp +++ b/src/DPD-REACT/pair_multi_lucy.cpp @@ -481,7 +481,7 @@ void PairMultiLucy::param_extract(Table *tb, char *line) while (word) { if (strcmp(word,"N") == 0) { word = strtok(nullptr," \t\n\r\f"); - tb->ninput = atoi(word); + tb->ninput = std::stoi(word); } else if (strcmp(word,"R") == 0 || strcmp(word,"RSQ") == 0) { if (strcmp(word,"R") == 0) tb->rflag = RLINEAR; else if (strcmp(word,"RSQ") == 0) tb->rflag = RSQ; diff --git a/src/DPD-REACT/pair_multi_lucy_rx.cpp b/src/DPD-REACT/pair_multi_lucy_rx.cpp index 5acf40c72f..178b5c3b85 100644 --- a/src/DPD-REACT/pair_multi_lucy_rx.cpp +++ b/src/DPD-REACT/pair_multi_lucy_rx.cpp @@ -612,7 +612,7 @@ void PairMultiLucyRX::param_extract(Table *tb, char *line) while (word) { if (strcmp(word,"N") == 0) { word = strtok(nullptr," \t\n\r\f"); - tb->ninput = atoi(word); + tb->ninput = std::stoi(word); } else if (strcmp(word,"R") == 0 || strcmp(word,"RSQ") == 0) { if (strcmp(word,"R") == 0) tb->rflag = RLINEAR; else if (strcmp(word,"RSQ") == 0) tb->rflag = RSQ; diff --git a/src/H5MD/dump_h5md.cpp b/src/H5MD/dump_h5md.cpp index 21c02bfc23..f8b7ecfbd4 100644 --- a/src/H5MD/dump_h5md.cpp +++ b/src/H5MD/dump_h5md.cpp @@ -47,7 +47,7 @@ static int element_args(int narg, char **arg, int *every) while (iarg narg) error->all(FLERR,"Illegal package intel command"); - _offload_tpc = atoi(arg[iarg+1]); + _offload_tpc = std::stoi(arg[iarg+1]); iarg += 2; } else if (strcmp(arg[iarg],"tptask") == 0) { if (iarg+2 > narg) error->all(FLERR,"Illegal package intel command"); - _offload_threads = atoi(arg[iarg+1]); + _offload_threads = std::stoi(arg[iarg+1]); iarg += 2; } else if (strcmp(arg[iarg],"no_affinity") == 0) { no_affinity = 1; @@ -150,7 +150,7 @@ FixIntel::FixIntel(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) iarg++; } else if (strcmp(arg[iarg],"buffers") == 0) { if (iarg+2 > narg) error->all(FLERR,"Illegal package intel command"); - _allow_separate_buffers = atoi(arg[iarg+1]); + _allow_separate_buffers = std::stoi(arg[iarg+1]); iarg += 2; } else error->all(FLERR,"Illegal package intel command"); } @@ -1198,7 +1198,7 @@ int FixIntel::set_host_affinity(const int nomp) if (p == nullptr) return -1; ncores = 0; while (fgets(readbuf, 512, p)) { - proc_list[ncores] = atoi(readbuf); + proc_list[ncores] = std::stoi(readbuf); ncores++; } pclose(p); @@ -1218,7 +1218,7 @@ int FixIntel::set_host_affinity(const int nomp) if (nthreads == 0) { estring = getenv("OMP_NUM_THREADS"); if (estring != nullptr) { - nthreads = atoi(estring); + nthreads = std::stoi(estring); if (nthreads < 2) nthreads = 1; } else nthreads = 1; @@ -1251,7 +1251,7 @@ int FixIntel::set_host_affinity(const int nomp) if (p == nullptr) return -1; while (fgets(readbuf, 512, p)) { - lwp = atoi(readbuf); + lwp = std::stoi(readbuf); int first = coi_cores + node_rank * mpi_cores; CPU_ZERO(&cpuset); for (int i = first; i < first + mpi_cores; i++) @@ -1287,7 +1287,7 @@ int FixIntel::set_host_affinity(const int nomp) if (p == nullptr) return -1; while (fgets(readbuf, 512, p)) { - lwp = atoi(readbuf); + lwp = std::stoi(readbuf); nlwp++; if (nlwp <= plwp) continue; diff --git a/src/KIM/kim_param.cpp b/src/KIM/kim_param.cpp index c50474fe67..7f2c891507 100644 --- a/src/KIM/kim_param.cpp +++ b/src/KIM/kim_param.cpp @@ -204,14 +204,14 @@ void KimParam::command(int narg, char **arg) if (npos != std::string::npos) { argtostr[npos] = ' '; auto words = utils::split_words(argtostr); - nlbound = atoi(words[0].c_str()); - nubound = atoi(words[1].c_str()); + nlbound = std::stoi(words[0]); + nubound = std::stoi(words[1]); if ((nubound < 1) || (nubound > extent) || (nlbound < 1) || (nlbound > nubound)) error->all(FLERR, "Illegal index_range '{}-{}' for '{}' parameter with the " "extent of '{}'",nlbound, nubound, paramname, extent); } else { - nlbound = atoi(argtostr.c_str()); + nlbound = std::stoi(argtostr); if (nlbound < 1 || nlbound > extent) error->all(FLERR, "Illegal index '{}' for '{}' parameter with the extent of '{}'", diff --git a/src/KIM/pair_kim.cpp b/src/KIM/pair_kim.cpp index e0fc90ea46..ded7221d76 100644 --- a/src/KIM/pair_kim.cpp +++ b/src/KIM/pair_kim.cpp @@ -491,14 +491,14 @@ void PairKIM::coeff(int narg, char **arg) if (npos != std::string::npos) { argtostr[npos] = ' '; auto words = utils::split_words(argtostr); - nlbound = atoi(words[0].c_str()); - nubound = atoi(words[1].c_str()); + nlbound = std::stoi(words[0]); + nubound = std::stoi(words[1]); if ((nubound < 1) || (nubound > extent) || (nlbound < 1) || (nlbound > nubound)) error->all(FLERR,"Illegal index_range '{}-{}' for '{}' parameter with the extent " "of '{}'", nlbound, nubound, paramname, extent); } else { - nlbound = atoi(argtostr.c_str()); + nlbound = std::stoi(argtostr); if ((nlbound < 1) || (nlbound > extent)) error->all(FLERR,"Illegal index '{}' for '{}' parameter with the extent of '{}'", diff --git a/src/KOKKOS/kokkos.cpp b/src/KOKKOS/kokkos.cpp index 58b9436af6..f4ba967c9a 100644 --- a/src/KOKKOS/kokkos.cpp +++ b/src/KOKKOS/kokkos.cpp @@ -104,14 +104,14 @@ KokkosLMP::KokkosLMP(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp) int set_flag = 0; char *str; if ((str = getenv("SLURM_LOCALID"))) { - int local_rank = atoi(str); + int local_rank = std::stoi(str); device = local_rank % ngpus; if (device >= skip_gpu) device++; set_flag = 1; } if ((str = getenv("FLUX_TASK_LOCAL_ID"))) { if (ngpus > 0) { - int local_rank = atoi(str); + int local_rank = std::stoi(str); device = local_rank % ngpus; if (device >= skip_gpu) device++; set_flag = 1; @@ -119,7 +119,7 @@ KokkosLMP::KokkosLMP(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp) } if ((str = getenv("MPT_LRANK"))) { if (ngpus > 0) { - int local_rank = atoi(str); + int local_rank = std::stoi(str); device = local_rank % ngpus; if (device >= skip_gpu) device++; set_flag = 1; @@ -127,7 +127,7 @@ KokkosLMP::KokkosLMP(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp) } if ((str = getenv("MV2_COMM_WORLD_LOCAL_RANK"))) { if (ngpus > 0) { - int local_rank = atoi(str); + int local_rank = std::stoi(str); device = local_rank % ngpus; if (device >= skip_gpu) device++; set_flag = 1; @@ -135,7 +135,7 @@ KokkosLMP::KokkosLMP(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp) } if ((str = getenv("OMPI_COMM_WORLD_LOCAL_RANK"))) { if (ngpus > 0) { - int local_rank = atoi(str); + int local_rank = std::stoi(str); device = local_rank % ngpus; if (device >= skip_gpu) device++; set_flag = 1; @@ -143,7 +143,7 @@ KokkosLMP::KokkosLMP(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp) } if ((str = getenv("PMI_LOCAL_RANK"))) { if (ngpus > 0) { - int local_rank = atoi(str); + int local_rank = std::stoi(str); device = local_rank % ngpus; if (device >= skip_gpu) device++; set_flag = 1; diff --git a/src/MANYBODY/pair_extep.cpp b/src/MANYBODY/pair_extep.cpp index 7ed65f0f71..607106b4ce 100644 --- a/src/MANYBODY/pair_extep.cpp +++ b/src/MANYBODY/pair_extep.cpp @@ -640,7 +640,7 @@ void PairExTeP::read_file(char *file) if (!utils::is_integer(kname)) continue; - int Ni = atoi(kname.c_str()); + int Ni = std::stoi(kname); int Nj = values.next_int(); double spline_val = values.next_double(); double spline_derx = values.next_double(); diff --git a/src/MOLFILE/reader_molfile.cpp b/src/MOLFILE/reader_molfile.cpp index 43154d658b..81f2fa3d10 100644 --- a/src/MOLFILE/reader_molfile.cpp +++ b/src/MOLFILE/reader_molfile.cpp @@ -322,7 +322,7 @@ void ReaderMolfile::read_atoms(int n, int nfield, double **fields) ++nid; if (mf->property(MFI::P_TYPE,nid-1,buf) != MFI::P_NONE) { - mytype = atoi(buf); + mytype = std::stoi(buf); } else mytype = 0; for (m = 0; m < nfield; m++) { diff --git a/src/reader_xyz.cpp b/src/reader_xyz.cpp index 22b6df0cb9..385682533c 100644 --- a/src/reader_xyz.cpp +++ b/src/reader_xyz.cpp @@ -182,7 +182,7 @@ void ReaderXYZ::read_atoms(int n, int nfield, double **fields) // XXX: we could insert an element2type translation here // XXX: for now we flag unrecognized types as type 0, // XXX: which should trigger an error, if LAMMPS uses it. - mytype = atoi(line); + mytype = std::stoi(line); for (m = 0; m < nfield; m++) { switch (fieldindex[m]) { From 7e3d613c80b33a2c1f223a3b35ae2f8bb864acc6 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 30 Jul 2024 22:23:55 -0400 Subject: [PATCH 087/499] set to zero on underflow to avoid std::stod() throwing an out-of-range exception --- src/variable.cpp | 6 ++++++ 1 file changed, 6 insertions(+) diff --git a/src/variable.cpp b/src/variable.cpp index d4b2e390d6..12ae516983 100644 --- a/src/variable.cpp +++ b/src/variable.cpp @@ -46,6 +46,7 @@ #include #include #include +#include #include using namespace LAMMPS_NS; @@ -1013,6 +1014,8 @@ char *Variable::retrieve(const char *name) } else if (style[ivar] == EQUAL) { double answer = evaluate(data[ivar][0],nullptr,ivar); + // round to zero on underflow + if (fabs(answer) < std::numeric_limits::min()) answer = 0.0; delete[] data[ivar][1]; data[ivar][1] = utils::strdup(fmt::format("{:.15g}",answer)); str = data[ivar][1]; @@ -1122,6 +1125,8 @@ double Variable::compute_equal(int ivar) } } + // round to zero on underflow + if (fabs(value) < std::numeric_limits::min()) value = 0.0; eval_in_progress[ivar] = 0; return value; } @@ -1136,6 +1141,7 @@ double Variable::compute_equal(const std::string &str) { char *ptr = utils::strdup(str); double val = evaluate(ptr,nullptr,-1); + if (fabs(val) < std::numeric_limits::min()) val = 0.0; delete[] ptr; return val; } From c540252d8b3d21bfc7ccf4aa7a3adac1234525b4 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 30 Jul 2024 22:31:20 -0400 Subject: [PATCH 088/499] sphinx 7.4.x is the last series of versions compatible with current breathe --- doc/utils/requirements.txt | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/doc/utils/requirements.txt b/doc/utils/requirements.txt index 83d4999dd7..6787b9d682 100644 --- a/doc/utils/requirements.txt +++ b/doc/utils/requirements.txt @@ -1,4 +1,4 @@ -Sphinx >= 5.3.0, <8.0 +Sphinx >= 5.3.0, <7.5 sphinxcontrib-spelling sphinxcontrib-jquery sphinx-design From 5dff36aa43a513a2b7afa47c88860ba5dd94e136 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 31 Jul 2024 06:49:55 -0400 Subject: [PATCH 089/499] apply clang-format --- src/AMOEBA/amoeba_convolution.h | 14 +- src/ELECTRODE/electrode_vector.cpp | 3 +- src/ELECTRODE/fix_electrode_conp.cpp | 3 +- src/neighbor.h | 1 - src/read_data.cpp | 47 ++++--- src/region_cone.cpp | 3 +- src/thermo.cpp | 195 +++++++++++++++++---------- src/update.cpp | 1 - 8 files changed, 156 insertions(+), 111 deletions(-) diff --git a/src/AMOEBA/amoeba_convolution.h b/src/AMOEBA/amoeba_convolution.h index 60825bb8b6..c89d214cc5 100644 --- a/src/AMOEBA/amoeba_convolution.h +++ b/src/AMOEBA/amoeba_convolution.h @@ -14,8 +14,8 @@ #ifndef LMP_AMOEBA_CONVOLUTION_H #define LMP_AMOEBA_CONVOLUTION_H -#include "pointers.h" #include "lmpfftsettings.h" +#include "pointers.h" namespace LAMMPS_NS { @@ -27,7 +27,7 @@ class AmoebaConvolution : protected Pointers { int nxlo_in, nxhi_in, nylo_in, nyhi_in, nzlo_in, nzhi_in; int nxlo_out, nxhi_out, nylo_out, nyhi_out, nzlo_out, nzhi_out; int nxlo_fft, nxhi_fft, nylo_fft, nyhi_fft, nzlo_fft, nzhi_fft; - bigint nfft_global; // nx * ny * nz + bigint nfft_global; // nx * ny * nz FFT_SCALAR *grid_brick_start; // lower left corner of (c)grid_brick data AmoebaConvolution(class LAMMPS *, class Pair *, int, int, int, int, int); @@ -40,11 +40,11 @@ class AmoebaConvolution : protected Pointers { double time_fft; protected: - int which; // caller name for convolution being performed - int flag3d; // 1 if using 3d grid_brick, 0 for 4d cgrid_brick - int nbrick_owned; // owned grid points in brick decomp - int nbrick_ghosts; // owned + ghost brick grid points - int ngrid_either; // max of nbrick_owned or nfft_owned + int which; // caller name for convolution being performed + int flag3d; // 1 if using 3d grid_brick, 0 for 4d cgrid_brick + int nbrick_owned; // owned grid points in brick decomp + int nbrick_ghosts; // owned + ghost brick grid points + int ngrid_either; // max of nbrick_owned or nfft_owned class Pair *amoeba; class FFT3d *fft1, *fft2; diff --git a/src/ELECTRODE/electrode_vector.cpp b/src/ELECTRODE/electrode_vector.cpp index fc2cca5e46..1ffd8c1317 100644 --- a/src/ELECTRODE/electrode_vector.cpp +++ b/src/ELECTRODE/electrode_vector.cpp @@ -37,8 +37,7 @@ using namespace LAMMPS_NS; using namespace MathConst; ElectrodeVector::ElectrodeVector(LAMMPS *lmp, int sensor_group, int source_group, double eta, - bool invert_source) : - Pointers(lmp) + bool invert_source) : Pointers(lmp) { igroup = sensor_group; // group of all atoms at which we calculate potential this->source_group = source_group; // group of all atoms influencing potential diff --git a/src/ELECTRODE/fix_electrode_conp.cpp b/src/ELECTRODE/fix_electrode_conp.cpp index 5e92af7a82..565a750af5 100644 --- a/src/ELECTRODE/fix_electrode_conp.cpp +++ b/src/ELECTRODE/fix_electrode_conp.cpp @@ -931,7 +931,8 @@ void FixElectrodeConp::update_charges() dot_old = dot_new; } recompute_potential(std::move(b), q_local); - if ((delta > cg_threshold) && (comm->me == 0)) error->warning(FLERR, "CG threshold not reached"); + if ((delta > cg_threshold) && (comm->me == 0)) + error->warning(FLERR, "CG threshold not reached"); } else { error->all(FLERR, "This algorithm is not implemented, yet"); } diff --git a/src/neighbor.h b/src/neighbor.h index cec6ae45c1..5ac40635b5 100644 --- a/src/neighbor.h +++ b/src/neighbor.h @@ -212,7 +212,6 @@ class Neighbor : protected Pointers { int npair_perpetual; // # of perpetual NeighPair classes int *slist; // indices of them in neigh_stencil int *plist; // indices of them in neigh_pair - int npair_occasional; // # of occasional NeighPair classes int *olist; // indices of them in neigh_pair diff --git a/src/read_data.cpp b/src/read_data.cpp index d83456e985..29696bd62d 100644 --- a/src/read_data.cpp +++ b/src/read_data.cpp @@ -535,7 +535,7 @@ void ReadData::command(int narg, char **arg) if (domain->dimension == 2) { if (triclinic_general == 0) { if (boxlo[2] >= 0.0 || boxhi[2] <= 0.0) - error->all(FLERR,"Read_data zlo/zhi for 2d simulation must straddle 0.0"); + error->all(FLERR, "Read_data zlo/zhi for 2d simulation must straddle 0.0"); } else if (triclinic_general == 1) { if (cvec[0] != 0.0 || cvec[1] != 0.0 || cvec[2] != 1.0 || abc_origin[2] != -0.5) error->all(FLERR,"Read_data cvec and/or abc_origin is invalid for " @@ -594,12 +594,12 @@ void ReadData::command(int narg, char **arg) domain->yz = yz; } - // general triclinic box - // define_general_triclinic() converts - // ABC edge vectors + abc_origin to restricted triclinic + // general triclinic box + // define_general_triclinic() converts + // ABC edge vectors + abc_origin to restricted triclinic } else if (triclinic_general) { - domain->define_general_triclinic(avec,bvec,cvec,abc_origin); + domain->define_general_triclinic(avec, bvec, cvec, abc_origin); } } @@ -615,7 +615,7 @@ void ReadData::command(int narg, char **arg) if (triclinic_general) { if (!domain->triclinic_general) - error->all(FLERR,"Read_data subsequent file cannot switch to general triclinic"); + error->all(FLERR, "Read_data subsequent file cannot switch to general triclinic"); int errflag = 0; if (avec[0] != domain->avec[0] || avec[1] != domain->avec[1] || avec[2] != domain->avec[2]) errflag = 1; @@ -627,22 +627,22 @@ void ReadData::command(int narg, char **arg) abc_origin[2] != domain->boxlo[2]) errflag = 1; if (errflag) - error->all(FLERR,"Read_data subsequent file ABC vectors must be same as first file"); + error->all(FLERR, "Read_data subsequent file ABC vectors must be same as first file"); if (shift[0] != 0.0 || shift[1] != 0.0 || shift[2] != 0.0) - error->all(FLERR,"Read_data subsequent file with ABC vectors cannot define shift"); + error->all(FLERR, "Read_data subsequent file with ABC vectors cannot define shift"); - // restricted triclinic - // tilt factors must match first data file + // restricted triclinic + // tilt factors must match first data file } else if (triclinic) { if (!domain->triclinic || domain->triclinic_general) - error->all(FLERR,"Read_data subsequent file cannot switch to restricted triclinic"); + error->all(FLERR, "Read_data subsequent file cannot switch to restricted triclinic"); if (xy != domain->xy || xz != domain->xz || yz != domain->yz) - error->all(FLERR,"Read_data subsequent file tilt factors must be same as first file"); + error->all(FLERR, "Read_data subsequent file tilt factors must be same as first file"); } else { if (domain->triclinic) - error->all(FLERR,"Read_data subsequent file cannot switch to orthogonal"); + error->all(FLERR, "Read_data subsequent file cannot switch to orthogonal"); } double oldboxlo[3] = {domain->boxlo[0], domain->boxlo[1], domain->boxlo[2]}; @@ -1068,8 +1068,7 @@ void ReadData::command(int narg, char **arg) // if general triclinic, perform general to restricted rotation operation // on any quantities read from data file which require it - if (triclinic_general) - atom->avec->read_data_general_to_restricted(nlocal_previous, atom->nlocal); + if (triclinic_general) atom->avec->read_data_general_to_restricted(nlocal_previous, atom->nlocal); // init per-atom fix/compute/variable values for created atoms @@ -1371,7 +1370,7 @@ void ReadData::header(int firstpass) else if (firstpass) atom->nimpropers += nimpropers; - // Atom class type settings are only set by first data file + // Atom class type settings are only set by first data file } else if (utils::strmatch(line, "^\\s*\\d+\\s+atom\\s+types\\s")) { ntypes = utils::inumeric(FLERR, words[0], false, lmp); @@ -1393,10 +1392,10 @@ void ReadData::header(int firstpass) nimpropertypes = utils::inumeric(FLERR, words[0], false, lmp); if (addflag == NONE) atom->nimpropertypes = nimpropertypes + extra_improper_types; - // these settings only used by first data file - // NOTE: these are now obsolete, we parse them to maintain backward compatibility - // the recommended way is to set them via command keywords in the input script - // if these flags are set both ways, the larger of the two values is used + // these settings only used by first data file + // NOTE: these are now obsolete, we parse them to maintain backward compatibility + // the recommended way is to set them via command keywords in the input script + // if these flags are set both ways, the larger of the two values is used } else if (strstr(line, "extra bond per atom")) { if (addflag == NONE) extra_flag_value = utils::inumeric(FLERR, words[0], false, lmp); @@ -1414,8 +1413,8 @@ void ReadData::header(int firstpass) if (addflag == NONE) extra_flag_value = utils::inumeric(FLERR, words[0], false, lmp); force->special_extra = MAX(force->special_extra, extra_flag_value); - // local copy of box info - // so can treat differently for first vs subsequent data files + // local copy of box info + // so can treat differently for first vs subsequent data files } else if (utils::strmatch(line, "^\\s*\\f+\\s+\\f+\\s+xlo\\s+xhi\\s")) { xloxhi_flag = 1; @@ -1527,8 +1526,8 @@ void ReadData::atoms() if (eof) error->all(FLERR, "Unexpected end of data file"); if (tlabelflag && !lmap->is_complete(Atom::ATOM)) error->all(FLERR, "Label map is incomplete: all types must be assigned a unique type label"); - atom->data_atoms(nchunk, buffer, id_offset, mol_offset, toffset, - shiftflag, shift, tlabelflag, lmap->lmap2lmap.atom, triclinic_general); + atom->data_atoms(nchunk, buffer, id_offset, mol_offset, toffset, shiftflag, shift, tlabelflag, + lmap->lmap2lmap.atom, triclinic_general); nread += nchunk; } diff --git a/src/region_cone.cpp b/src/region_cone.cpp index c0cb2dbee6..dc37eeefe3 100644 --- a/src/region_cone.cpp +++ b/src/region_cone.cpp @@ -779,8 +779,7 @@ void RegCone::shape_update() if (lostyle == VARIABLE) lo = input->variable->compute_equal(lovar); if (histyle == VARIABLE) hi = input->variable->compute_equal(hivar); - if (radiuslo == 0.0 && radiushi == 0.0) - error->all(FLERR, "dtion in region gave bad value"); + if (radiuslo == 0.0 && radiushi == 0.0) error->all(FLERR, "dtion in region gave bad value"); if (axis == 'x') { if (c1style == VARIABLE) c1 *= yscale; diff --git a/src/thermo.cpp b/src/thermo.cpp index 892de240b2..b2e4f7f934 100644 --- a/src/thermo.cpp +++ b/src/thermo.cpp @@ -575,9 +575,9 @@ void Thermo::modify_params(int narg, char **arg) iarg += 2; - } else if (strcmp(arg[iarg],"triclinic/general") == 0) { - if (iarg + 2 > narg) error->all(FLERR,"Illegal thermo_modify command"); - triclinic_general = utils::logical(FLERR,arg[iarg+1],false,lmp); + } else if (strcmp(arg[iarg], "triclinic/general") == 0) { + if (iarg + 2 > narg) error->all(FLERR, "Illegal thermo_modify command"); + triclinic_general = utils::logical(FLERR, arg[iarg + 1], false, lmp); if (triclinic_general && !domain->triclinic_general) error->all(FLERR,"Thermo_modify triclinic/general cannot be used " "if simulation box is not general triclinic"); @@ -987,31 +987,35 @@ void Thermo::parse_fields(const std::string &str) } else if (word == "pxx") { if (triclinic_general) addfield("Pxx", &Thermo::compute_pxx_triclinic_general, FLOAT); - else addfield("Pxx", &Thermo::compute_pxx, FLOAT); + else + addfield("Pxx", &Thermo::compute_pxx, FLOAT); index_press_vector = add_compute(id_press, VECTOR); } else if (word == "pyy") { if (triclinic_general) addfield("Pyy", &Thermo::compute_pyy_triclinic_general, FLOAT); - else addfield("Pyy", &Thermo::compute_pyy, FLOAT); + else + addfield("Pyy", &Thermo::compute_pyy, FLOAT); index_press_vector = add_compute(id_press, VECTOR); } else if (word == "pzz") { if (triclinic_general) addfield("Pzz", &Thermo::compute_pzz_triclinic_general, FLOAT); - else addfield("Pzz", &Thermo::compute_pzz, FLOAT); + else + addfield("Pzz", &Thermo::compute_pzz, FLOAT); index_press_vector = add_compute(id_press, VECTOR); } else if (word == "pxy") { if (triclinic_general) addfield("Pxy", &Thermo::compute_pxy_triclinic_general, FLOAT); - else addfield("Pxy", &Thermo::compute_pxy, FLOAT); + else + addfield("Pxy", &Thermo::compute_pxy, FLOAT); index_press_vector = add_compute(id_press, VECTOR); } else if (word == "pxz") { if (triclinic_general) addfield("Pxz", &Thermo::compute_pxz_triclinic_general, FLOAT); - else addfield("Pxz", &Thermo::compute_pxz, FLOAT); + else + addfield("Pxz", &Thermo::compute_pxz, FLOAT); index_press_vector = add_compute(id_press, VECTOR); } else if (word == "pyz") { - if (triclinic_general) - addfield("Pyz", &Thermo::compute_pyz_triclinic_general, FLOAT); + if (triclinic_general) addfield("Pyz", &Thermo::compute_pyz_triclinic_general, FLOAT); addfield("Pyz", &Thermo::compute_pyz, FLOAT); index_press_vector = add_compute(id_press, VECTOR); @@ -1486,33 +1490,45 @@ int Thermo::evaluate_keyword(const std::string &word, double *answer) else if (word == "pxx") { check_press_vector(word); - if (triclinic_general) compute_pxx_triclinic_general(); - else compute_pxx(); + if (triclinic_general) + compute_pxx_triclinic_general(); + else + compute_pxx(); } else if (word == "pyy") { check_press_vector(word); - if (triclinic_general) compute_pyy_triclinic_general(); - else compute_pyy(); + if (triclinic_general) + compute_pyy_triclinic_general(); + else + compute_pyy(); } else if (word == "pzz") { check_press_vector(word); - if (triclinic_general) compute_pzz_triclinic_general(); - else compute_pzz(); + if (triclinic_general) + compute_pzz_triclinic_general(); + else + compute_pzz(); } else if (word == "pxy") { check_press_vector(word); - if (triclinic_general) compute_pxy_triclinic_general(); - else compute_pxy(); + if (triclinic_general) + compute_pxy_triclinic_general(); + else + compute_pxy(); } else if (word == "pxz") { check_press_vector(word); - if (triclinic_general) compute_pxz_triclinic_general(); - else compute_pxz(); + if (triclinic_general) + compute_pxz_triclinic_general(); + else + compute_pxz(); } else if (word == "pyz") { check_press_vector(word); - if (triclinic_general) compute_pyz_triclinic_general(); - else compute_pyz(); + if (triclinic_general) + compute_pyz_triclinic_general(); + else + compute_pyz(); } else if (word == "bonds") { compute_bonds(); @@ -1603,8 +1619,10 @@ void Thermo::compute_fix() // if index exceeds variable vector length, use a zero value // this can be useful if vector length is not known a priori - if (fix->size_vector_variable && argindex1[ifield] > fix->size_vector) dvalue = 0.0; - else dvalue = fix->compute_vector(argindex1[ifield] - 1); + if (fix->size_vector_variable && argindex1[ifield] > fix->size_vector) + dvalue = 0.0; + else + dvalue = fix->compute_vector(argindex1[ifield] - 1); if (normflag) { if (fix->extvector == 0) return; @@ -1618,8 +1636,10 @@ void Thermo::compute_fix() // if index exceeds variable array rows, use a zero value // this can be useful if array size is not known a priori - if (fix->size_array_rows_variable && argindex1[ifield] > fix->size_array_rows) dvalue = 0.0; - else dvalue = fix->compute_array(argindex1[ifield] - 1, argindex2[ifield] - 1); + if (fix->size_array_rows_variable && argindex1[ifield] > fix->size_array_rows) + dvalue = 0.0; + else + dvalue = fix->compute_array(argindex1[ifield] - 1, argindex2[ifield] - 1); if (normflag && fix->extarray) dvalue /= natoms; } } @@ -1639,8 +1659,10 @@ void Thermo::compute_variable() else { double *varvec; int nvec = input->variable->compute_vector(variables[field2index[ifield]], &varvec); - if (iarg > nvec) dvalue = 0.0; - else dvalue = varvec[iarg - 1]; + if (iarg > nvec) + dvalue = 0.0; + else + dvalue = varvec[iarg - 1]; } } @@ -2087,79 +2109,106 @@ void Thermo::compute_yz() void Thermo::compute_avecx() { - if (!domain->triclinic) dvalue = domain->xprd; - else if (triclinic_general) dvalue = domain->avec[0]; - else dvalue = domain->xprd; + if (!domain->triclinic) + dvalue = domain->xprd; + else if (triclinic_general) + dvalue = domain->avec[0]; + else + dvalue = domain->xprd; } /* ---------------------------------------------------------------------- */ void Thermo::compute_avecy() { - if (!domain->triclinic) dvalue = 0.0; - else if (triclinic_general) dvalue = domain->avec[1]; - else dvalue = 0.0; + if (!domain->triclinic) + dvalue = 0.0; + else if (triclinic_general) + dvalue = domain->avec[1]; + else + dvalue = 0.0; } /* ---------------------------------------------------------------------- */ void Thermo::compute_avecz() { - if (!domain->triclinic) dvalue = 0.0; - else if (triclinic_general) dvalue = domain->avec[2]; - else dvalue = 0.0; + if (!domain->triclinic) + dvalue = 0.0; + else if (triclinic_general) + dvalue = domain->avec[2]; + else + dvalue = 0.0; } /* ---------------------------------------------------------------------- */ void Thermo::compute_bvecx() { - if (!domain->triclinic) dvalue = 0.0; - else if (triclinic_general) dvalue = domain->bvec[0]; - else dvalue = domain->xy; + if (!domain->triclinic) + dvalue = 0.0; + else if (triclinic_general) + dvalue = domain->bvec[0]; + else + dvalue = domain->xy; } /* ---------------------------------------------------------------------- */ void Thermo::compute_bvecy() { - if (!domain->triclinic) dvalue = domain->yprd; - else if (triclinic_general) dvalue = domain->bvec[1]; - else dvalue = domain->yprd; + if (!domain->triclinic) + dvalue = domain->yprd; + else if (triclinic_general) + dvalue = domain->bvec[1]; + else + dvalue = domain->yprd; } /* ---------------------------------------------------------------------- */ void Thermo::compute_bvecz() { - if (!domain->triclinic) dvalue = 0.0; - else if (triclinic_general) dvalue = domain->bvec[2]; - else dvalue = 0.0; + if (!domain->triclinic) + dvalue = 0.0; + else if (triclinic_general) + dvalue = domain->bvec[2]; + else + dvalue = 0.0; } /* ---------------------------------------------------------------------- */ void Thermo::compute_cvecx() { - if (!domain->triclinic) dvalue = 0.0; - else if (triclinic_general) dvalue = domain->cvec[0]; - else dvalue = domain->xz; + if (!domain->triclinic) + dvalue = 0.0; + else if (triclinic_general) + dvalue = domain->cvec[0]; + else + dvalue = domain->xz; } /* ---------------------------------------------------------------------- */ void Thermo::compute_cvecy() { - if (!domain->triclinic) dvalue = 0.0; - else if (triclinic_general) dvalue = domain->cvec[1]; - else dvalue = domain->yz; + if (!domain->triclinic) + dvalue = 0.0; + else if (triclinic_general) + dvalue = domain->cvec[1]; + else + dvalue = domain->yz; } /* ---------------------------------------------------------------------- */ void Thermo::compute_cvecz() { - if (!domain->triclinic) dvalue = domain->zprd; - else if (triclinic_general) dvalue = domain->cvec[2]; - else dvalue = domain->zprd; + if (!domain->triclinic) + dvalue = domain->zprd; + else if (triclinic_general) + dvalue = domain->cvec[2]; + else + dvalue = domain->zprd; } /* ---------------------------------------------------------------------- */ @@ -2309,9 +2358,9 @@ void Thermo::compute_pyz() void Thermo::compute_pxx_triclinic_general() { - double middle[3][3],final[3][3]; - MathExtra::times3(domain->rotate_r2g,press_tensor,middle); - MathExtra::times3(middle,domain->rotate_g2r,final); + double middle[3][3], final[3][3]; + MathExtra::times3(domain->rotate_r2g, press_tensor, middle); + MathExtra::times3(middle, domain->rotate_g2r, final); dvalue = final[0][0]; } @@ -2319,9 +2368,9 @@ void Thermo::compute_pxx_triclinic_general() void Thermo::compute_pyy_triclinic_general() { - double middle[3][3],final[3][3]; - MathExtra::times3(domain->rotate_r2g,press_tensor,middle); - MathExtra::times3(middle,domain->rotate_g2r,final); + double middle[3][3], final[3][3]; + MathExtra::times3(domain->rotate_r2g, press_tensor, middle); + MathExtra::times3(middle, domain->rotate_g2r, final); dvalue = final[1][1]; } @@ -2329,9 +2378,9 @@ void Thermo::compute_pyy_triclinic_general() void Thermo::compute_pzz_triclinic_general() { - double middle[3][3],final[3][3]; - MathExtra::times3(domain->rotate_r2g,press_tensor,middle); - MathExtra::times3(middle,domain->rotate_g2r,final); + double middle[3][3], final[3][3]; + MathExtra::times3(domain->rotate_r2g, press_tensor, middle); + MathExtra::times3(middle, domain->rotate_g2r, final); dvalue = final[2][2]; } @@ -2339,9 +2388,9 @@ void Thermo::compute_pzz_triclinic_general() void Thermo::compute_pxy_triclinic_general() { - double middle[3][3],final[3][3]; - MathExtra::times3(domain->rotate_r2g,press_tensor,middle); - MathExtra::times3(middle,domain->rotate_g2r,final); + double middle[3][3], final[3][3]; + MathExtra::times3(domain->rotate_r2g, press_tensor, middle); + MathExtra::times3(middle, domain->rotate_g2r, final); dvalue = final[0][1]; } @@ -2349,9 +2398,9 @@ void Thermo::compute_pxy_triclinic_general() void Thermo::compute_pxz_triclinic_general() { - double middle[3][3],final[3][3]; - MathExtra::times3(domain->rotate_r2g,press_tensor,middle); - MathExtra::times3(middle,domain->rotate_g2r,final); + double middle[3][3], final[3][3]; + MathExtra::times3(domain->rotate_r2g, press_tensor, middle); + MathExtra::times3(middle, domain->rotate_g2r, final); dvalue = final[0][2]; } @@ -2359,9 +2408,9 @@ void Thermo::compute_pxz_triclinic_general() void Thermo::compute_pyz_triclinic_general() { - double middle[3][3],final[3][3]; - MathExtra::times3(domain->rotate_r2g,press_tensor,middle); - MathExtra::times3(middle,domain->rotate_g2r,final); + double middle[3][3], final[3][3]; + MathExtra::times3(domain->rotate_r2g, press_tensor, middle); + MathExtra::times3(middle, domain->rotate_g2r, final); dvalue = final[1][2]; } diff --git a/src/update.cpp b/src/update.cpp index c9e57f9621..9494629221 100644 --- a/src/update.cpp +++ b/src/update.cpp @@ -404,7 +404,6 @@ void Update::create_minimize(int narg, char **arg, int trysuffix) minimize_style = utils::strdup(arg[0]); minimize = nullptr; - int sflag; new_minimize(arg[0], narg - 1, &arg[1], trysuffix, sflag); From 9c9fac49d721e61a8da78fd2ce146d56036c7028 Mon Sep 17 00:00:00 2001 From: k-harris27 <120191386+k-harris27@users.noreply.github.com> Date: Wed, 31 Jul 2024 10:02:04 +0100 Subject: [PATCH 090/499] Fix reading empty type label string in restart --- src/label_map.cpp | 10 +++++----- 1 file changed, 5 insertions(+), 5 deletions(-) diff --git a/src/label_map.cpp b/src/label_map.cpp index a9ffd60877..174f16a7ec 100644 --- a/src/label_map.cpp +++ b/src/label_map.cpp @@ -369,35 +369,35 @@ void LabelMap::read_restart(FILE *fp) for (int i = 0; i < natomtypes; i++) { charlabel = read_string(fp); typelabel[i] = charlabel; - typelabel_map[charlabel] = i + 1; + if (strlen(charlabel) > 0) typelabel_map[charlabel] = i + 1; delete[] charlabel; } for (int i = 0; i < nbondtypes; i++) { charlabel = read_string(fp); btypelabel[i] = charlabel; - btypelabel_map[charlabel] = i + 1; + if (strlen(charlabel) > 0) btypelabel_map[charlabel] = i + 1; delete[] charlabel; } for (int i = 0; i < nangletypes; i++) { charlabel = read_string(fp); atypelabel[i] = charlabel; - atypelabel_map[charlabel] = i + 1; + if (strlen(charlabel) > 0) atypelabel_map[charlabel] = i + 1; delete[] charlabel; } for (int i = 0; i < ndihedraltypes; i++) { charlabel = read_string(fp); dtypelabel[i] = charlabel; - dtypelabel_map[charlabel] = i + 1; + if (strlen(charlabel) > 0) dtypelabel_map[charlabel] = i + 1; delete[] charlabel; } for (int i = 0; i < nimpropertypes; i++) { charlabel = read_string(fp); itypelabel[i] = charlabel; - itypelabel_map[charlabel] = i + 1; + if (strlen(charlabel) > 0) itypelabel_map[charlabel] = i + 1; delete[] charlabel; } } From 8bc38709a4b295a263cfad48d8124727fc9709d8 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 31 Jul 2024 06:58:42 -0400 Subject: [PATCH 091/499] raise minimum required version of clang-format and extend search to newer versions --- cmake/CMakeLists.txt | 2 +- cmake/Modules/FindClangFormat.cmake | 3 +++ 2 files changed, 4 insertions(+), 1 deletion(-) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index 224dc5cf9d..eac2cc87c2 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -887,7 +887,7 @@ endif() include(Testing) include(CodeCoverage) include(CodingStandard) -find_package(ClangFormat 8.0) +find_package(ClangFormat 11.0) if(ClangFormat_FOUND) add_custom_target(format-src diff --git a/cmake/Modules/FindClangFormat.cmake b/cmake/Modules/FindClangFormat.cmake index 3f0257f34f..24fad5b6a8 100644 --- a/cmake/Modules/FindClangFormat.cmake +++ b/cmake/Modules/FindClangFormat.cmake @@ -1,5 +1,8 @@ # Find clang-format find_program(ClangFormat_EXECUTABLE NAMES clang-format + clang-format-20.0 + clang-format-19.0 + clang-format-18.0 clang-format-17.0 clang-format-16.0 clang-format-15.0 From 252c8483c3284f08c1cdcd80935e080f49593224 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 1 Aug 2024 03:45:45 -0400 Subject: [PATCH 092/499] make LAMMPS python module compatible with mpi4py 4.x.x --- python/lammps/core.py | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/python/lammps/core.py b/python/lammps/core.py index 97bcb5157d..42e8652fef 100644 --- a/python/lammps/core.py +++ b/python/lammps/core.py @@ -342,8 +342,8 @@ class lammps(object): if self.has_mpi_support: try: from mpi4py import __version__ as mpi4py_version - # tested to work with mpi4py versions 2 and 3 - self.has_mpi4py = mpi4py_version.split('.')[0] in ['2','3'] + # tested to work with mpi4py versions 2, 3, and 4 + self.has_mpi4py = mpi4py_version.split('.')[0] in ['2','3','4'] except ImportError: # ignore failing import pass @@ -369,7 +369,7 @@ class lammps(object): if not self.has_mpi_support: raise Exception('LAMMPS not compiled with real MPI library') if not self.has_mpi4py: - raise Exception('Python mpi4py version is not 2 or 3') + raise Exception('Python mpi4py version is not 2, 3, or 4') if self.MPI._sizeof(self.MPI.Comm) == sizeof(c_int): MPI_Comm = c_int else: From a41d20e41261c71b38bbcd6203d147af14c488d5 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 1 Aug 2024 09:41:38 -0400 Subject: [PATCH 093/499] make sure a dump with ID WRITE_DUMP does not exist (e.g. as a leftover from a previous crash) --- src/write_dump.cpp | 12 +++++++++--- 1 file changed, 9 insertions(+), 3 deletions(-) diff --git a/src/write_dump.cpp b/src/write_dump.cpp index 8cd7dec88e..4bc640e084 100644 --- a/src/write_dump.cpp +++ b/src/write_dump.cpp @@ -50,15 +50,21 @@ void WriteDump::command(int narg, char **arg) int dumpfreq = MAX(1, update->nsteps); dumpfreq += update->ntimestep % dumpfreq; + std::string dump_id = "WRITE_DUMP"; auto dumpargs = new char *[modindex + 2]; - dumpargs[0] = (char *) "WRITE_DUMP"; // dump id + dumpargs[0] = (char *) dump_id.c_str(); // dump id dumpargs[1] = arg[0]; // group dumpargs[2] = arg[1]; // dump style dumpargs[3] = utils::strdup(std::to_string(dumpfreq)); // dump frequency + // delete existing dump with same ID to avoid re-use of dump-ID error + + auto *dump = output->get_dump_by_id(dump_id); + if (dump) output->delete_dump(dump_id); + for (int i = 2; i < modindex; ++i) dumpargs[i + 2] = arg[i]; - Dump *dump = output->add_dump(modindex + 2, dumpargs); + dump = output->add_dump(modindex + 2, dumpargs); if (modindex < narg) dump->modify_params(narg - modindex - 1, &arg[modindex + 1]); // write out one frame and then delete the dump again @@ -74,7 +80,7 @@ void WriteDump::command(int narg, char **arg) // delete the Dump instance and local storage - output->delete_dump(dumpargs[0]); + output->delete_dump(dump_id); delete[] dumpargs[3]; delete[] dumpargs; } From a775cf4136199a044b67ce86d3b08b04d59ada48 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 1 Aug 2024 10:02:42 -0400 Subject: [PATCH 094/499] avoid error in image creation when sigma is zero --- tools/lammps-gui/imageviewer.cpp | 11 ++++++++--- 1 file changed, 8 insertions(+), 3 deletions(-) diff --git a/tools/lammps-gui/imageviewer.cpp b/tools/lammps-gui/imageviewer.cpp index 0894855a02..af7e22128a 100644 --- a/tools/lammps-gui/imageviewer.cpp +++ b/tools/lammps-gui/imageviewer.cpp @@ -508,12 +508,14 @@ void ImageViewer::createImage() // use Lennard-Jones sigma for radius, if available usesigma = false; const char *pair_style = (const char *)lammps->extract_global("pair_style"); - if (!useelements && pair_style && (strncmp(pair_style, "lj/", 3) == 0)) { + if (!useelements && !usediameter && pair_style && (strncmp(pair_style, "lj/", 3) == 0)) { double **sigma = (double **)lammps->extract_pair("sigma"); if (sigma) { usesigma = true; - for (int i = 1; i <= ntypes; ++i) - adiams += QString("adiam %1 %2 ").arg(i).arg(vdwfactor * sigma[i][i]); + for (int i = 1; i <= ntypes; ++i) { + if (sigma[i][i] > 0.0) + adiams += QString("adiam %1 %2 ").arg(i).arg(vdwfactor * sigma[i][i]); + } } } // adjust pushbutton state and clear adiams string to disable VDW display, if needed @@ -526,10 +528,13 @@ void ImageViewer::createImage() if (button) button->setEnabled(false); } + // color if (useelements) dumpcmd += blank + "element"; else dumpcmd += blank + settings.value("color", "type").toString(); + + // diameter if (usediameter && (vdwfactor > 1.0)) dumpcmd += blank + "diameter"; else From db230cd89efc60a33c664827a564c90b579eff30 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 1 Aug 2024 10:17:16 -0400 Subject: [PATCH 095/499] step LAMMPS-GUI patch level --- tools/lammps-gui/CMakeLists.txt | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/tools/lammps-gui/CMakeLists.txt b/tools/lammps-gui/CMakeLists.txt index 7abf8f1e67..4ed0b014e9 100644 --- a/tools/lammps-gui/CMakeLists.txt +++ b/tools/lammps-gui/CMakeLists.txt @@ -1,6 +1,6 @@ cmake_minimum_required(VERSION 3.16) -project(lammps-gui VERSION 1.6.5 LANGUAGES CXX) +project(lammps-gui VERSION 1.6.6 LANGUAGES CXX) set(CMAKE_AUTOUIC ON) set(CMAKE_AUTOMOC ON) From 7a3ba6027b29d98add56693ec8b43012b83263b9 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 1 Aug 2024 17:38:12 -0400 Subject: [PATCH 096/499] add option to skip death tests for use with valgrind checking of unit tests --- doc/src/Build_development.rst | 7 ++++++- unittest/CMakeLists.txt | 5 +++++ unittest/testing/core.h | 7 +++++++ 3 files changed, 18 insertions(+), 1 deletion(-) diff --git a/doc/src/Build_development.rst b/doc/src/Build_development.rst index 8e103b089a..8dd4a6f874 100644 --- a/doc/src/Build_development.rst +++ b/doc/src/Build_development.rst @@ -153,7 +153,12 @@ development headers to compile (if those are not found locally a recent version of that library will be downloaded and compiled along with LAMMPS and the test programs) and will download and compile a specific version of the `GoogleTest `_ C++ -test framework that is used to implement the tests. +test framework that is used to implement the tests. Those unit tests +may be combined with memory access and leak checking with valgrind +(see below for how to enabled it). In that case, running so-called +death tests will create a lot of false positives and thus they can be +disabled by configuring compilation with the additional setting +``-D SKIP_DEATH_TESTS=on``. .. admonition:: Software version and LAMMPS configuration requirements :class: note diff --git a/unittest/CMakeLists.txt b/unittest/CMakeLists.txt index bf4c6b50a8..7c94cad4e3 100644 --- a/unittest/CMakeLists.txt +++ b/unittest/CMakeLists.txt @@ -28,6 +28,11 @@ add_library(GTest::GMock ALIAS gmock) add_library(GTest::GTestMain ALIAS gtest_main) add_library(GTest::GMockMain ALIAS gmock_main) +option(SKIP_DEATH_TESTS "Do not run 'death tests' to reduce false positives in valgrind" OFF) +mark_as_advanced(SKIP_DEATH_TESTS) +if(SKIP_DEATH_TESTS) + add_compile_definitions(LAMMPS_SKIP_DEATH_TESTS) +endif() # import foreach(_FLAG ${CMAKE_TUNE_FLAGS}) add_compile_options(${_FLAG}) diff --git a/unittest/testing/core.h b/unittest/testing/core.h index 79a2560fae..a6687003b5 100644 --- a/unittest/testing/core.h +++ b/unittest/testing/core.h @@ -32,6 +32,12 @@ using LAMMPS_NS::LAMMPSException; using ::testing::ContainsRegex; +#if defined(LAMMPS_SKIP_DEATH_TESTS) +#define TEST_FAILURE(errmsg, ...) \ + { \ + ; \ + } +#else #define TEST_FAILURE(errmsg, ...) \ { \ ::testing::internal::CaptureStdout(); \ @@ -39,6 +45,7 @@ using ::testing::ContainsRegex; auto mesg = ::testing::internal::GetCapturedStdout(); \ ASSERT_THAT(mesg, ContainsRegex(errmsg)); \ } +#endif // whether to print verbose output (i.e. not capturing LAMMPS screen output). extern bool verbose; From 742bb3aae286ed778c379c32e1e665c431af2d0f Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 1 Aug 2024 18:46:48 -0400 Subject: [PATCH 097/499] silence warnings --- src/GRANULAR/fix_add_heat.cpp | 2 +- src/ML-POD/pair_pod.cpp | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/src/GRANULAR/fix_add_heat.cpp b/src/GRANULAR/fix_add_heat.cpp index 01bc22cdf4..642ea806e8 100644 --- a/src/GRANULAR/fix_add_heat.cpp +++ b/src/GRANULAR/fix_add_heat.cpp @@ -142,7 +142,7 @@ void FixAddHeat::post_force(int /*vflag*/) if (mask[i] & groupbit) heatflow[i] = 0.0; - double vtmp, dt; + double vtmp = 0.0; if (vstyle == CONSTANT) vtmp = value; if (vstyle == EQUAL) vtmp = input->variable->compute_equal(var); for (int i = 0; i < atom->nlocal; i++) { diff --git a/src/ML-POD/pair_pod.cpp b/src/ML-POD/pair_pod.cpp index ee70d39df4..991ab6855c 100644 --- a/src/ML-POD/pair_pod.cpp +++ b/src/ML-POD/pair_pod.cpp @@ -890,7 +890,7 @@ void PairPOD::angularbasis(double *tm, double *tmu, double *tmv, double *tmw, in double tmvm = abfy[mj]; double tmwm = abfz[mj]; - double tmn, tmun, tmvn, tmwn; + double tmn = 0.0, tmun = 0.0, tmvn = 0.0, tmwn = 0.0; // Calculate angular basis function and its derivatives using recursion relation if (d==1) { tmn = tmm*u; From 6b9e9ae5d8600faca7071ee2c1120510519739bc Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 1 Aug 2024 21:48:16 -0400 Subject: [PATCH 098/499] remove commented out code --- src/ML-POD/fitpod_command.cpp | 2 -- 1 file changed, 2 deletions(-) diff --git a/src/ML-POD/fitpod_command.cpp b/src/ML-POD/fitpod_command.cpp index ba7ffeba3a..fbe9ecd396 100644 --- a/src/ML-POD/fitpod_command.cpp +++ b/src/ML-POD/fitpod_command.cpp @@ -1492,8 +1492,6 @@ void FitPOD::environment_cluster_calculation(const datastruct &data) &beta, A, &Mdesc); MPI_Allreduce(MPI_IN_PLACE, A, Mdesc * Mdesc, MPI_DOUBLE, MPI_SUM, world); - //if (comm->me == 0) print_matrix("A", Mdesc, Mdesc, A, Mdesc); - if ((comm->me == 0) && (save == 1)) savematrix2binfile(data.filenametag + "_covariance_matrix_elem" + std::to_string(elem + 1) + ".bin", From 9e1bf782019b204906395197e19211e04411c8de Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 1 Aug 2024 22:12:18 -0400 Subject: [PATCH 099/499] enforce initialization --- src/update.cpp | 1 + 1 file changed, 1 insertion(+) diff --git a/src/update.cpp b/src/update.cpp index 9494629221..08f9147b5d 100644 --- a/src/update.cpp +++ b/src/update.cpp @@ -63,6 +63,7 @@ Update::Update(LAMMPS *lmp) : restrict_output = 0; setupflag = 0; multireplica = 0; + nsteps = 0; eflag_global = vflag_global = -1; eflag_atom = vflag_atom = 0; From 38611afebaf95e0736a430bbc936afe3840af20a Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 2 Aug 2024 03:15:55 -0400 Subject: [PATCH 100/499] add support for building LAMMPS-GUI as flatpak --- tools/lammps-gui/CMakeLists.txt | 1 + tools/lammps-gui/flatpak/.gitignore | 2 + .../flatpak/build-lammps-gui-flatpak.sh | 3 + .../flatpak/org.lammps.lammps-gui.yml | 109 ++++++++++++++++++ tools/lammps-gui/lammps-gui.appdata.xml | 59 ++++++++++ 5 files changed, 174 insertions(+) create mode 100644 tools/lammps-gui/flatpak/.gitignore create mode 100644 tools/lammps-gui/flatpak/build-lammps-gui-flatpak.sh create mode 100644 tools/lammps-gui/flatpak/org.lammps.lammps-gui.yml create mode 100644 tools/lammps-gui/lammps-gui.appdata.xml diff --git a/tools/lammps-gui/CMakeLists.txt b/tools/lammps-gui/CMakeLists.txt index 4ed0b014e9..544dc9d3e8 100644 --- a/tools/lammps-gui/CMakeLists.txt +++ b/tools/lammps-gui/CMakeLists.txt @@ -284,6 +284,7 @@ elseif((CMAKE_SYSTEM_NAME STREQUAL "Windows") AND CMAKE_CROSSCOMPILING) elseif((CMAKE_SYSTEM_NAME STREQUAL "Linux") AND NOT LAMMPS_GUI_USE_PLUGIN) install(TARGETS lammps-gui DESTINATION ${CMAKE_INSTALL_BINDIR}) install(FILES ${CMAKE_CURRENT_SOURCE_DIR}/lammps-gui.desktop DESTINATION ${CMAKE_INSTALL_DATADIR}/applications/) + install(FILES ${CMAKE_CURRENT_SOURCE_DIR}/lammps-gui.appdata.xml DESTINATION ${CMAKE_INSTALL_DATADIR}/appdata/) install(FILES ${CMAKE_CURRENT_SOURCE_DIR}/lammps-input.xml DESTINATION ${CMAKE_INSTALL_DATADIR}/mime/packages/) install(FILES ${CMAKE_CURRENT_SOURCE_DIR}/lammps-input.xml DESTINATION ${CMAKE_INSTALL_DATADIR}/mime/text/x-application-lammps.xml) install(DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR}/icons/hicolor DESTINATION ${CMAKE_INSTALL_DATADIR}/icons/) diff --git a/tools/lammps-gui/flatpak/.gitignore b/tools/lammps-gui/flatpak/.gitignore new file mode 100644 index 0000000000..414a817d37 --- /dev/null +++ b/tools/lammps-gui/flatpak/.gitignore @@ -0,0 +1,2 @@ +/builddir +/.flatpak-builder diff --git a/tools/lammps-gui/flatpak/build-lammps-gui-flatpak.sh b/tools/lammps-gui/flatpak/build-lammps-gui-flatpak.sh new file mode 100644 index 0000000000..5044641cb7 --- /dev/null +++ b/tools/lammps-gui/flatpak/build-lammps-gui-flatpak.sh @@ -0,0 +1,3 @@ +#!/bin/sh +flatpak-builder --force-clean --user --install-deps-from=flathub --repo=repo --install builddir org.lammps.lammps-gui.yml +flatpak build-bundle repo lammps-gui.flatpak org.lammps.lammps-gui --runtime-repo=https://flathub.org/repo/flathub.flatpakrepo diff --git a/tools/lammps-gui/flatpak/org.lammps.lammps-gui.yml b/tools/lammps-gui/flatpak/org.lammps.lammps-gui.yml new file mode 100644 index 0000000000..a2fdfa0dd6 --- /dev/null +++ b/tools/lammps-gui/flatpak/org.lammps.lammps-gui.yml @@ -0,0 +1,109 @@ +id: org.lammps.lammps-gui +runtime: org.kde.Platform +runtime-version: "5.15-23.08" +sdk: org.kde.Sdk +command: lammps-gui +finish-args: + - --share=ipc + - --socket=fallback-x11 + - --socket=wayland + - --filesystem=xdg-documents + - --filesystem=host +build-options: + build-args: + - --share=network +rename-desktop-file: lammps-gui.desktop +rename-appdata-file: lammps.org.appdata.xml +rename-icon: lammps +rename-mime-file: lammps-input.xml +modules: + - name: lammps-gui + buildsystem: cmake-ninja + builddir: true + subdir: cmake + config-opts: + - -D PKG_AMOEBA=yes + - -D PKG_ASPHERE=yes + - -D PKG_AWPMD=yes + - -D PKG_BOCS=yes + - -D PKG_BODY=yes + - -D PKG_BPM=yes + - -D PKG_BROWNIAN=yes + - -D PKG_CG-DNA=yes + - -D PKG_CG-SPICA=yes + - -D PKG_CLASS2=yes + - -D PKG_COLLOID=yes + - -D PKG_COLVARS=yes + - -D PKG_COMPRESS=yes + - -D PKG_CORESHELL=yes + - -D PKG_DIELECTRIC=yes + - -D PKG_DIFFRACTION=yes + - -D PKG_DIPOLE=yes + - -D PKG_DPD-BASIC=yes + - -D PKG_DPD-MESO=yes + - -D PKG_DPD-REACT=yes + - -D PKG_DPD-SMOOTH=yes + - -D PKG_DRUDE=yes + - -D PKG_EFF=yes + - -D PKG_ELECTRODE=yes + - -D PKG_EXTRA-COMMAND=yes + - -D PKG_EXTRA-COMPUTE=yes + - -D PKG_EXTRA-DUMP=yes + - -D PKG_EXTRA-FIX=yes + - -D PKG_EXTRA-MOLECULE=yes + - -D PKG_EXTRA-PAIR=yes + - -D PKG_FEP=yes + - -D PKG_GRANULAR=yes + - -D PKG_INTERLAYER=yes + - -D PKG_KSPACE=yes + - -D PKG_LEPTON=yes + - -D PKG_MACHDYN=yes + - -D PKG_MANYBODY=yes + - -D PKG_MANIFOLD=yes + - -D PKG_MC=yes + - -D PKG_MEAM=yes + - -D PKG_MESONT=yes + - -D PKG_MGPT=yes + - -D PKG_MISC=yes + - -D PKG_ML-IAP=yes + - -D PKG_ML-PACE=yes + - -D PKG_ML-POD=yes + - -D PKG_ML-RANN=yes + - -D PKG_ML-SNAP=yes + - -D PKG_ML-UF3=yes + - -D PKG_MOFFF=yes + - -D PKG_MOLECULE=yes + - -D PKG_OPENMP=yes + - -D PKG_OPT=yes + - -D PKG_ORIENT=yes + - -D PKG_PERI=yes + - -D PKG_PHONON=yes + - -D PKG_PLUGIN=yes + - -D PKG_POEMS=yes + - -D PKG_PTM=yes + - -D PKG_PYTHON=yes + - -D PKG_QEQ=yes + - -D PKG_QTB=yes + - -D PKG_REACTION=yes + - -D PKG_REAXFF=yes + - -D PKG_RIGID=yes + - -D PKG_SHOCK=yes + - -D PKG_SMTBQ=yes + - -D PKG_SPH=yes + - -D PKG_SPIN=yes + - -D PKG_SRD=yes + - -D PKG_TALLY=yes + - -D PKG_UEF=yes + - -D PKG_VORONOI=yes + - -D PKG_YAFF=yes + - -D BUILD_LAMMPS_GUI=yes + - -D BUILD_SHARED_LIBS=yes + - -D CMAKE_CXX_COMPILER=g++ + - -D CMAKE_C_COMPILER=gcc + - -D CMAKE_Fortran_COMPILER=gfortran + - -D CMAKE_BUILD_TYPE=Release + - -D DOWNLOAD_POTENTIALS=no + sources: + - type: git + url: https://github.com/akohlmey/lammps.git + branch: collected-small-changes diff --git a/tools/lammps-gui/lammps-gui.appdata.xml b/tools/lammps-gui/lammps-gui.appdata.xml new file mode 100644 index 0000000000..04fb566d15 --- /dev/null +++ b/tools/lammps-gui/lammps-gui.appdata.xml @@ -0,0 +1,59 @@ + + + lammps-gui.desktop + CC-BY-3.0 + GPL-2.0 + LAMMPS-GUI + Graphical interface to edit, run, plot, and visualize simulations with the LAMMPS MD code + + +

LAMMPS-GUI is an editor customized for editing input files for the LAMMPS MD simulation software. It also includes LAMMPS and thus can run it directly from the GUI. Furthermore it has facilities to create or view and animate snapshot images, monitor and plot thermodynamic properties and show the console output of the running simulation.

+ + + + https://docs.lammps.org/_images/lammps-gui-main.png + LAMMPS-GUI main editor window + + + https://docs.lammps.org/_images/lammps-gui-log.png + LAMMPS-GUI output window + + + https://docs.lammps.org/_images/lammps-gui-chart.png + LAMMPS-GUI chart window + + + https://docs.lammps.org/_images/lammps-gui-slideshow.png + LAMMPS-GUI slideshow window + + + https://docs.lammps.org/_images/lammps-gui-image.png + LAMMPS-GUI snapshot image window + + + https://www.lammps.org/ + https://github.com/lammps/lammps/issues + https://docs.lammps.org/stable/ + + packages@lammps.org + Axel Kohlmeyer + LAMMPS + + Molecular Dynamics + Physics + Editor + + + + lammps-gui + lmp + + + + + + First version packaged in flatpak format + + + + From d903026bd2706e7eb49a7871f6f80a8bf9eb77f7 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 2 Aug 2024 04:16:05 -0400 Subject: [PATCH 101/499] small updates and corrections --- tools/lammps-gui/flatpak/.gitignore | 2 ++ tools/lammps-gui/flatpak/build-lammps-gui-flatpak.sh | 2 +- tools/lammps-gui/flatpak/lammps-gui.appdata.xml | 1 + tools/lammps-gui/flatpak/org.lammps.lammps-gui.yml | 6 ++++-- tools/lammps-gui/lammps-gui.appdata.xml | 7 +++++-- 5 files changed, 13 insertions(+), 5 deletions(-) create mode 120000 tools/lammps-gui/flatpak/lammps-gui.appdata.xml diff --git a/tools/lammps-gui/flatpak/.gitignore b/tools/lammps-gui/flatpak/.gitignore index 414a817d37..fdd6168222 100644 --- a/tools/lammps-gui/flatpak/.gitignore +++ b/tools/lammps-gui/flatpak/.gitignore @@ -1,2 +1,4 @@ /builddir /.flatpak-builder +/repo +lammps-gui*.flatpak diff --git a/tools/lammps-gui/flatpak/build-lammps-gui-flatpak.sh b/tools/lammps-gui/flatpak/build-lammps-gui-flatpak.sh index 5044641cb7..149c691599 100644 --- a/tools/lammps-gui/flatpak/build-lammps-gui-flatpak.sh +++ b/tools/lammps-gui/flatpak/build-lammps-gui-flatpak.sh @@ -1,3 +1,3 @@ #!/bin/sh -flatpak-builder --force-clean --user --install-deps-from=flathub --repo=repo --install builddir org.lammps.lammps-gui.yml +flatpak-builder --gpg-sign=EEA103764C6C633EDC8AC428D9B44E93BF0C375A --force-clean --user --install-deps-from=flathub --repo=repo --install builddir org.lammps.lammps-gui.yml flatpak build-bundle repo lammps-gui.flatpak org.lammps.lammps-gui --runtime-repo=https://flathub.org/repo/flathub.flatpakrepo diff --git a/tools/lammps-gui/flatpak/lammps-gui.appdata.xml b/tools/lammps-gui/flatpak/lammps-gui.appdata.xml new file mode 120000 index 0000000000..465c532267 --- /dev/null +++ b/tools/lammps-gui/flatpak/lammps-gui.appdata.xml @@ -0,0 +1 @@ +../lammps-gui.appdata.xml \ No newline at end of file diff --git a/tools/lammps-gui/flatpak/org.lammps.lammps-gui.yml b/tools/lammps-gui/flatpak/org.lammps.lammps-gui.yml index a2fdfa0dd6..6ae14d2b68 100644 --- a/tools/lammps-gui/flatpak/org.lammps.lammps-gui.yml +++ b/tools/lammps-gui/flatpak/org.lammps.lammps-gui.yml @@ -1,8 +1,10 @@ id: org.lammps.lammps-gui +default-branch: 1.6.6 runtime: org.kde.Platform runtime-version: "5.15-23.08" sdk: org.kde.Sdk command: lammps-gui +metadata: lammps-gui.appdata.xml finish-args: - --share=ipc - --socket=fallback-x11 @@ -12,9 +14,9 @@ finish-args: build-options: build-args: - --share=network -rename-desktop-file: lammps-gui.desktop -rename-appdata-file: lammps.org.appdata.xml rename-icon: lammps +rename-desktop-file: lammps-gui.desktop +rename-appdata-file: lammps-gui.appdata.xml rename-mime-file: lammps-input.xml modules: - name: lammps-gui diff --git a/tools/lammps-gui/lammps-gui.appdata.xml b/tools/lammps-gui/lammps-gui.appdata.xml index 04fb566d15..4864f7284d 100644 --- a/tools/lammps-gui/lammps-gui.appdata.xml +++ b/tools/lammps-gui/lammps-gui.appdata.xml @@ -4,7 +4,9 @@ CC-BY-3.0 GPL-2.0 LAMMPS-GUI - Graphical interface to edit, run, plot, and visualize simulations with the LAMMPS MD code + + Graphical interface to edit, run, plot, and visualize simulations with the LAMMPS MD code +

LAMMPS-GUI is an editor customized for editing input files for the LAMMPS MD simulation software. It also includes LAMMPS and thus can run it directly from the GUI. Furthermore it has facilities to create or view and animate snapshot images, monitor and plot thermodynamic properties and show the console output of the running simulation.

@@ -31,11 +33,12 @@ LAMMPS-GUI snapshot image window + https://www.lammps.org/ https://github.com/lammps/lammps/issues https://docs.lammps.org/stable/ - packages@lammps.org + packages@lammps.org Axel Kohlmeyer LAMMPS From 36a691e42e58aad3bdb6820d6c7cd6fabc7dbac3 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 2 Aug 2024 04:31:15 -0400 Subject: [PATCH 102/499] more small tweaks --- tools/lammps-gui/flatpak/lammps-gui.appdata.xml | 1 - tools/lammps-gui/flatpak/org.lammps.lammps-gui.yml | 1 - tools/lammps-gui/lammps-gui.appdata.xml | 1 + 3 files changed, 1 insertion(+), 2 deletions(-) delete mode 120000 tools/lammps-gui/flatpak/lammps-gui.appdata.xml diff --git a/tools/lammps-gui/flatpak/lammps-gui.appdata.xml b/tools/lammps-gui/flatpak/lammps-gui.appdata.xml deleted file mode 120000 index 465c532267..0000000000 --- a/tools/lammps-gui/flatpak/lammps-gui.appdata.xml +++ /dev/null @@ -1 +0,0 @@ -../lammps-gui.appdata.xml \ No newline at end of file diff --git a/tools/lammps-gui/flatpak/org.lammps.lammps-gui.yml b/tools/lammps-gui/flatpak/org.lammps.lammps-gui.yml index 6ae14d2b68..5c095100e4 100644 --- a/tools/lammps-gui/flatpak/org.lammps.lammps-gui.yml +++ b/tools/lammps-gui/flatpak/org.lammps.lammps-gui.yml @@ -4,7 +4,6 @@ runtime: org.kde.Platform runtime-version: "5.15-23.08" sdk: org.kde.Sdk command: lammps-gui -metadata: lammps-gui.appdata.xml finish-args: - --share=ipc - --socket=fallback-x11 diff --git a/tools/lammps-gui/lammps-gui.appdata.xml b/tools/lammps-gui/lammps-gui.appdata.xml index 4864f7284d..b4d121e13d 100644 --- a/tools/lammps-gui/lammps-gui.appdata.xml +++ b/tools/lammps-gui/lammps-gui.appdata.xml @@ -45,6 +45,7 @@ Molecular Dynamics Physics Editor + N-body From e73e522e40a311a7c00920343d8ff38d0823bcdc Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 2 Aug 2024 10:19:42 -0400 Subject: [PATCH 103/499] update docs for installing LAMMPS-GUI --- doc/src/Tools.rst | 38 +++++++++++++-------- doc/utils/sphinx-config/false_positives.txt | 1 + 2 files changed, 25 insertions(+), 14 deletions(-) diff --git a/doc/src/Tools.rst b/doc/src/Tools.rst index 060fd9f89d..0a9f7b941d 100644 --- a/doc/src/Tools.rst +++ b/doc/src/Tools.rst @@ -92,7 +92,7 @@ Miscellaneous tools * :ref:`emacs ` * :ref:`i-PI ` * :ref:`kate ` - * :ref:`LAMMPS GUI ` + * :ref:`LAMMPS-GUI ` * :ref:`LAMMPS magic patterns for file(1) ` * :ref:`Offline build tool ` * :ref:`singularity/apptainer ` @@ -524,6 +524,7 @@ The LAMMPS-GUI has been successfully compiled and tested on: - Fedora Linux 40 x86\_64 using GCC 14, Qt version 6.7 - Apple macOS 12 (Monterey) and macOS 13 (Ventura) with Xcode on arm64 and x86\_64, Qt version 5.15LTS - Windows 10 and 11 x86_64 with Visual Studio 2022 and Visual C++ 14.36, Qt version 5.15LTS +- Windows 10 and 11 x86_64 with Visual Studio 2022 and Visual C++ 14.40, Qt version 6.7 - Windows 10 and 11 x86_64 with MinGW / GCC 10.0 cross-compiler on Fedora 38, Qt version 5.15LTS .. _lammps_gui_install: @@ -532,12 +533,21 @@ The LAMMPS-GUI has been successfully compiled and tested on: Pre-compiled executables ^^^^^^^^^^^^^^^^^^^^^^^^ -Pre-compiled LAMMPS executable packages that include the GUI are currently -available from https://download.lammps.org/static or -https://github.com/lammps/lammps/releases. You can unpack the archives -(or mount the macOS disk image) and run the GUI directly in place. The -folder may also be moved around and added to the ``PATH`` environment -variable so the executables will be found automatically. The LAMMPS-GUI +Pre-compiled LAMMPS executable packages that include the GUI are +currently available from https://download.lammps.org/static or +https://github.com/lammps/lammps/releases. For Windows, you need to +download and then run the application installer. For macOS you download +and mount the disk image and then drag the application bundle to the +Applications folder. For Linux (x86_64) you currently have two +options: 1) you can download the tar.gz archive, unpack it and run the +GUI directly in place. The ``LAMMPS_GUI`` folder may also be moved +around and added to the ``PATH`` environment variable so the executables +will be found automatically. 2) you can download the `Flatpak file +`_ and then install it locally with the +*flatpak* command: ``flatpak install --user +LAMMPS-Linux-x86_64-GUI-.flatpak`` and run it with ``flatpak +run org.lammps.lammps-gui``. The flatpak version should also appear in +the applications menu of standard desktop environments. The LAMMPS-GUI executable is called ``lammps-gui`` and either takes no arguments or attempts to load the first argument as LAMMPS input file. @@ -1107,13 +1117,13 @@ necessary development headers and libraries are present. .. code-block:: bash - -D WITH_SWIG=on # to enable building any SWIG wrapper - -D BUILD_SWIG_JAVA=on # to enable building the Java wrapper - -D BUILD_SWIG_LUA=on # to enable building the Lua wrapper - -D BUILD_SWIG_PERL5=on # to enable building the Perl 5.x wrapper - -D BUILD_SWIG_PYTHON=on # to enable building the Python wrapper - -D BUILD_SWIG_RUBY=on # to enable building the Ruby wrapper - -D BUILD_SWIG_TCL=on # to enable building the Tcl wrapper + -D WITH_SWIG=on # to enable building any SWIG wrapper + -D BUILD_SWIG_JAVA=on # to enable building the Java wrapper + -D BUILD_SWIG_LUA=on # to enable building the Lua wrapper + -D BUILD_SWIG_PERL5=on # to enable building the Perl 5.x wrapper + -D BUILD_SWIG_PYTHON=on # to enable building the Python wrapper + -D BUILD_SWIG_RUBY=on # to enable building the Ruby wrapper + -D BUILD_SWIG_TCL=on # to enable building the Tcl wrapper Manual building allows a little more flexibility. E.g. one can choose diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index 002e861dc7..5406c3ac79 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -1186,6 +1186,7 @@ flaglog flagN flagVF flang +flatpak fld floralwhite Florez From 1f7ef3e790c9ef9b979b69b4823494437c55b538 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 2 Aug 2024 11:46:31 -0400 Subject: [PATCH 104/499] add target for creating a flatpak bundle to CMake --- tools/lammps-gui/CMakeLists.txt | 20 ++++++++++++++++++- .../{flatpak => }/org.lammps.lammps-gui.yml | 4 +++- 2 files changed, 22 insertions(+), 2 deletions(-) rename tools/lammps-gui/{flatpak => }/org.lammps.lammps-gui.yml (97%) diff --git a/tools/lammps-gui/CMakeLists.txt b/tools/lammps-gui/CMakeLists.txt index 544dc9d3e8..4e3a72e419 100644 --- a/tools/lammps-gui/CMakeLists.txt +++ b/tools/lammps-gui/CMakeLists.txt @@ -198,6 +198,23 @@ if(BUILD_OMP) target_link_libraries(lammps-gui PRIVATE OpenMP::OpenMP_CXX) endif() +# build LAMMPS-GUI and LAMMPS as flatpak, if tools are installed +find_program(FLATPAK_COMMAND flatpak DOC "Path to flatpak command") +find_program(FLATPAK_BUILDER flatpak-builder DOC "Path to flatpak-builder command") +if(FLATPAK_COMMAND AND FLATPAK_BUILDER) + add_custom_target(flatpak + COMMAND ${FLATPAK_BUILDER} --force-clean --verbose --ccache --repo=repo --user --install-deps-from=flathub flatpak-build ${LAMMPS_DIR}/tools/lammps-gui/org.lammps.lammps-gui.yml + COMMAND ${FLATPAK_COMMAND} build-bundle --runtime-repo=https://flathub.org/repo/flathub.flatpakrepo --verbose + repo LAMMPS_GUI-Linux-amd64.flatpak org.lammps.lammps-gui + COMMENT "Create Flatpak bundle file of LAMMPS-GUI and LAMMPS" + BYPRODUCT LAMMPS-Linux-amd64.flatpak + WORKING_DIRECTORY ${CMAKE_BINARY_DIR} + ) +else() + add_custom_target(flatpak + COMMAND ${CMAKE_COMMAND} -E echo "The flatpak and flatpak-builder commands required to build a LAMMPS-GUI flatpak bundle were not found. Skipping.") +endif() + # when compiling on macOS, create an "app bundle" if(APPLE) set_target_properties(lammps-gui PROPERTIES @@ -308,10 +325,11 @@ elseif((CMAKE_SYSTEM_NAME STREQUAL "Linux") AND NOT LAMMPS_GUI_USE_PLUGIN) message(WARNING "Unresolved dependencies detected: ${_u_deps}") endif() ]] ) + add_custom_target(tgz COMMAND ${LAMMPS_DIR}/cmake/packaging/build_linux_tgz.sh DEPENDS lammps-gui - COMMENT "Create compressed tar file of LAMMPS with dependent libraries and wrapper" + COMMENT "Create compressed tar file of LAMMPS-GUI with dependent libraries and wrapper" BYPRODUCT LAMMPS-Linux-amd64.tar.gz WORKING_DIRECTORY ${CMAKE_BINARY_DIR} ) diff --git a/tools/lammps-gui/flatpak/org.lammps.lammps-gui.yml b/tools/lammps-gui/org.lammps.lammps-gui.yml similarity index 97% rename from tools/lammps-gui/flatpak/org.lammps.lammps-gui.yml rename to tools/lammps-gui/org.lammps.lammps-gui.yml index 5c095100e4..4e8fe16cec 100644 --- a/tools/lammps-gui/flatpak/org.lammps.lammps-gui.yml +++ b/tools/lammps-gui/org.lammps.lammps-gui.yml @@ -1,5 +1,4 @@ id: org.lammps.lammps-gui -default-branch: 1.6.6 runtime: org.kde.Platform runtime-version: "5.15-23.08" sdk: org.kde.Sdk @@ -55,6 +54,8 @@ modules: - -D PKG_EXTRA-PAIR=yes - -D PKG_FEP=yes - -D PKG_GRANULAR=yes + - -D PKG_GPU=yes + - -D GPU_API=opencl - -D PKG_INTERLAYER=yes - -D PKG_KSPACE=yes - -D PKG_LEPTON=yes @@ -104,6 +105,7 @@ modules: - -D CMAKE_Fortran_COMPILER=gfortran - -D CMAKE_BUILD_TYPE=Release - -D DOWNLOAD_POTENTIALS=no + - -D BUILD_TOOLS=yes sources: - type: git url: https://github.com/akohlmey/lammps.git From b5460061bee6d4885f3cfa2d73ca541d0e6a080a Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 2 Aug 2024 11:50:15 -0400 Subject: [PATCH 105/499] more details about running CLI utils in the flatpak bundle --- doc/src/Tools.rst | 13 +++++++++---- 1 file changed, 9 insertions(+), 4 deletions(-) diff --git a/doc/src/Tools.rst b/doc/src/Tools.rst index 0a9f7b941d..1c16d370b9 100644 --- a/doc/src/Tools.rst +++ b/doc/src/Tools.rst @@ -546,10 +546,15 @@ will be found automatically. 2) you can download the `Flatpak file `_ and then install it locally with the *flatpak* command: ``flatpak install --user LAMMPS-Linux-x86_64-GUI-.flatpak`` and run it with ``flatpak -run org.lammps.lammps-gui``. The flatpak version should also appear in -the applications menu of standard desktop environments. The LAMMPS-GUI -executable is called ``lammps-gui`` and either takes no arguments or -attempts to load the first argument as LAMMPS input file. +run org.lammps.lammps-gui``. The flatpak bundle also includes the +command line version of LAMMPS and some LAMMPS tools like msi2lmp. The +can be launched by using the ``--command`` flag. For example to run +LAMMPS directly on the ``in.lj`` benchmark input you would type in the +``bench`` folder: ``flatpak run --command=lmp -in in.lj`` The flatpak +version should also appear in the applications menu of standard desktop +environments. The LAMMPS-GUI executable is called ``lammps-gui`` and +either takes no arguments or attempts to load the first argument as +LAMMPS input file. .. _lammps_gui_compilation: From 51e7e91c6d86b92e0204f0518fde7d9cde6de175 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 2 Aug 2024 12:10:36 -0400 Subject: [PATCH 106/499] Use (short) LAMMPS version string as default branch for flatpak --- tools/lammps-gui/CMakeLists.txt | 4 +++- tools/lammps-gui/flatpak/.gitignore | 4 ---- tools/lammps-gui/flatpak/build-lammps-gui-flatpak.sh | 3 --- 3 files changed, 3 insertions(+), 8 deletions(-) delete mode 100644 tools/lammps-gui/flatpak/.gitignore delete mode 100644 tools/lammps-gui/flatpak/build-lammps-gui-flatpak.sh diff --git a/tools/lammps-gui/CMakeLists.txt b/tools/lammps-gui/CMakeLists.txt index 4e3a72e419..d84cd52a8e 100644 --- a/tools/lammps-gui/CMakeLists.txt +++ b/tools/lammps-gui/CMakeLists.txt @@ -202,8 +202,10 @@ endif() find_program(FLATPAK_COMMAND flatpak DOC "Path to flatpak command") find_program(FLATPAK_BUILDER flatpak-builder DOC "Path to flatpak-builder command") if(FLATPAK_COMMAND AND FLATPAK_BUILDER) + file(STRINGS ${LAMMPS_DIR}/src/version.h line REGEX LAMMPS_VERSION) + string(REGEX REPLACE "#define LAMMPS_VERSION \"([0-9]+) ([A-Za-z][A-Za-z][A-Za-z])[A-Za-z]* ([0-9]+)\"" "\\1\\2\\3" LAMMPS_RELEASE "${line}") add_custom_target(flatpak - COMMAND ${FLATPAK_BUILDER} --force-clean --verbose --ccache --repo=repo --user --install-deps-from=flathub flatpak-build ${LAMMPS_DIR}/tools/lammps-gui/org.lammps.lammps-gui.yml + COMMAND ${FLATPAK_BUILDER} --force-clean --default-branch=${LAMMPS_RELEASE} --verbose --ccache --repo=repo --user --install-deps-from=flathub flatpak-build ${LAMMPS_DIR}/tools/lammps-gui/org.lammps.lammps-gui.yml COMMAND ${FLATPAK_COMMAND} build-bundle --runtime-repo=https://flathub.org/repo/flathub.flatpakrepo --verbose repo LAMMPS_GUI-Linux-amd64.flatpak org.lammps.lammps-gui COMMENT "Create Flatpak bundle file of LAMMPS-GUI and LAMMPS" diff --git a/tools/lammps-gui/flatpak/.gitignore b/tools/lammps-gui/flatpak/.gitignore deleted file mode 100644 index fdd6168222..0000000000 --- a/tools/lammps-gui/flatpak/.gitignore +++ /dev/null @@ -1,4 +0,0 @@ -/builddir -/.flatpak-builder -/repo -lammps-gui*.flatpak diff --git a/tools/lammps-gui/flatpak/build-lammps-gui-flatpak.sh b/tools/lammps-gui/flatpak/build-lammps-gui-flatpak.sh deleted file mode 100644 index 149c691599..0000000000 --- a/tools/lammps-gui/flatpak/build-lammps-gui-flatpak.sh +++ /dev/null @@ -1,3 +0,0 @@ -#!/bin/sh -flatpak-builder --gpg-sign=EEA103764C6C633EDC8AC428D9B44E93BF0C375A --force-clean --user --install-deps-from=flathub --repo=repo --install builddir org.lammps.lammps-gui.yml -flatpak build-bundle repo lammps-gui.flatpak org.lammps.lammps-gui --runtime-repo=https://flathub.org/repo/flathub.flatpakrepo From b0bc154ab89570a4ce07362214f82bb995b4c6b4 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 2 Aug 2024 12:29:15 -0400 Subject: [PATCH 107/499] must provide branch name when building flatpak bundle --- tools/lammps-gui/CMakeLists.txt | 8 +++++--- 1 file changed, 5 insertions(+), 3 deletions(-) diff --git a/tools/lammps-gui/CMakeLists.txt b/tools/lammps-gui/CMakeLists.txt index d84cd52a8e..92cdb39afd 100644 --- a/tools/lammps-gui/CMakeLists.txt +++ b/tools/lammps-gui/CMakeLists.txt @@ -203,11 +203,13 @@ find_program(FLATPAK_COMMAND flatpak DOC "Path to flatpak command") find_program(FLATPAK_BUILDER flatpak-builder DOC "Path to flatpak-builder command") if(FLATPAK_COMMAND AND FLATPAK_BUILDER) file(STRINGS ${LAMMPS_DIR}/src/version.h line REGEX LAMMPS_VERSION) - string(REGEX REPLACE "#define LAMMPS_VERSION \"([0-9]+) ([A-Za-z][A-Za-z][A-Za-z])[A-Za-z]* ([0-9]+)\"" "\\1\\2\\3" LAMMPS_RELEASE "${line}") + string(REGEX REPLACE "#define LAMMPS_VERSION \"([0-9]+) ([A-Za-z][A-Za-z][A-Za-z])[A-Za-z]* ([0-9]+)\"" + "\\1\\2\\3" LAMMPS_RELEASE "${line}") add_custom_target(flatpak - COMMAND ${FLATPAK_BUILDER} --force-clean --default-branch=${LAMMPS_RELEASE} --verbose --ccache --repo=repo --user --install-deps-from=flathub flatpak-build ${LAMMPS_DIR}/tools/lammps-gui/org.lammps.lammps-gui.yml + COMMAND ${FLATPAK_BUILDER} --force-clean --verbose --ccache --repo=repo --user --default-branch=${LAMMPS_RELEASE} + --install-deps-from=flathub flatpak-build ${LAMMPS_DIR}/tools/lammps-gui/org.lammps.lammps-gui.yml COMMAND ${FLATPAK_COMMAND} build-bundle --runtime-repo=https://flathub.org/repo/flathub.flatpakrepo --verbose - repo LAMMPS_GUI-Linux-amd64.flatpak org.lammps.lammps-gui + repo LAMMPS_GUI-Linux-amd64.flatpak org.lammps.lammps-gui ${LAMMPS_RELEASE} COMMENT "Create Flatpak bundle file of LAMMPS-GUI and LAMMPS" BYPRODUCT LAMMPS-Linux-amd64.flatpak WORKING_DIRECTORY ${CMAKE_BINARY_DIR} From 75061d4b9df20f476c0f10848c7c1179cb513fa0 Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Fri, 2 Aug 2024 12:54:03 -0600 Subject: [PATCH 108/499] docs: expand author list --- doc/src/Intro_authors.rst | 70 +++++++++++++++++++++++++++++++++++---- 1 file changed, 63 insertions(+), 7 deletions(-) diff --git a/doc/src/Intro_authors.rst b/doc/src/Intro_authors.rst index f4982eee55..c67fb89573 100644 --- a/doc/src/Intro_authors.rst +++ b/doc/src/Intro_authors.rst @@ -1,18 +1,74 @@ Authors of LAMMPS ----------------- -The primary LAMMPS developers are at Sandia National Labs and Temple -University: +The current core LAMMPS developers are listed here (sorted alphabetically by +last name). You can email an individual developer with a question, or send an +email to all of them at this address: "developers at lammps.org". -* `Steve Plimpton `_, sjplimp at gmail.com -* Aidan Thompson, athomps at sandia.gov -* Stan Moore, stamoor at sandia.gov -* `Axel Kohlmeyer `_, akohlmey at gmail.com -* Richard Berger, richard.berger at outlook.com +.. list-table:: + :widths: 20 20 20 40 + :header-rows: 1 + * - Name + - Affiliation + - Email + - Areas of expertise + * - `Richard Berger `_ + - Los Alamos National Lab + - richard.berger at outlook.com + - Python, HPC, DevOps + * - `Germain Clavier `_ + - Laboratoire CIMAP + - germain.clavier at unicaen.fr + - organic molecules and polymers, mechanical properties, surfaces, integrators, coarse-graining + * - Joel Clemmer + - Sandia National Labs + - jtclemm at sandia.gov granular systems + - fluid/solid mechanics + * - `Jake Gissinger `_ + - Stevens Institute of Technology + - jgissing at stevens.edu + - reactive molecular dynamics, macromolecular systems, type labels + * - James Goff + - Sandia National Labs + - jmgoff at sandia.gov + - machine learned potentials, QEq solvers, Python + * - `Axel Kohlmeyer `_ + - Temple University + - akohlmey at gmail.com + - OpenMP, library interface, LAMMPS-GUI, GitHub, MatSci forum, code maintenance, testing, and releases + * - Megan McCarthy + - Sandia National Labs + - megmcca at sandia.gov + - metal alloys, microstucture, machine learned potentials + * - Stan Moore + - Sandia National Labs + - stamoor at sandia.gov + - Kokkos, KSpace solvers, ReaxFF + * - `Trung Nguyen `_ + - University of Chicago + - ndactrung at gmail.com + - soft matter, GPU package + * - `Steve Plimpton `_ + - Sandia National Labs (retired) + - sjplimp at gmail.com + - MD kernels, parallel algorithms & scalability, code structure and design + * - `Aidan Thompson `_ + - Sandia National Labs + - athomps at sandia.gov + - manybody potentials, machine learned potentials, materials science, statistical mechanics + +.. _rb: https://rbberger.github.io/ +.. _gc: https://enthalpiste.fr/ +.. _jg: https://www.nanocipher.org/ +.. _ak: https://sites.google.com/site/akohlmey/ +.. _tn: https://sites.google.com/site/ndtrung8/ +.. _at: https://www2.sandia.gov/~athomps/ .. _sjp: https://sjplimp.github.io .. _lws: https://www.lammps.org +---------- + Past developers include Paul Crozier and Mark Stevens, both at Sandia, and Ray Shan, now at Materials Design. From 332157fa9b5772f28f107d551a58d81a9773beba Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 2 Aug 2024 15:40:40 -0400 Subject: [PATCH 109/499] fix typo --- doc/src/Build_development.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/doc/src/Build_development.rst b/doc/src/Build_development.rst index 8dd4a6f874..e95c5b97d9 100644 --- a/doc/src/Build_development.rst +++ b/doc/src/Build_development.rst @@ -155,7 +155,7 @@ LAMMPS and the test programs) and will download and compile a specific version of the `GoogleTest `_ C++ test framework that is used to implement the tests. Those unit tests may be combined with memory access and leak checking with valgrind -(see below for how to enabled it). In that case, running so-called +(see below for how to enable it). In that case, running so-called death tests will create a lot of false positives and thus they can be disabled by configuring compilation with the additional setting ``-D SKIP_DEATH_TESTS=on``. From 423ca92d39b635f8f33599bd69578ff20d1c6391 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 2 Aug 2024 15:59:25 -0400 Subject: [PATCH 110/499] use try/catch to delete dump on dump_modify error and then rethrow exception --- src/write_dump.cpp | 17 ++++++++++------- 1 file changed, 10 insertions(+), 7 deletions(-) diff --git a/src/write_dump.cpp b/src/write_dump.cpp index 4bc640e084..6c932735eb 100644 --- a/src/write_dump.cpp +++ b/src/write_dump.cpp @@ -57,15 +57,18 @@ void WriteDump::command(int narg, char **arg) dumpargs[2] = arg[1]; // dump style dumpargs[3] = utils::strdup(std::to_string(dumpfreq)); // dump frequency - // delete existing dump with same ID to avoid re-use of dump-ID error - - auto *dump = output->get_dump_by_id(dump_id); - if (dump) output->delete_dump(dump_id); - for (int i = 2; i < modindex; ++i) dumpargs[i + 2] = arg[i]; - dump = output->add_dump(modindex + 2, dumpargs); - if (modindex < narg) dump->modify_params(narg - modindex - 1, &arg[modindex + 1]); + auto *dump = output->add_dump(modindex + 2, dumpargs); + + try { + if (modindex < narg) dump->modify_params(narg - modindex - 1, &arg[modindex + 1]); + } catch (LAMMPSException &e) { + // delete dump after error and then rethrow the exception to avoid re-use of dump-ID error + dump = output->get_dump_by_id(dump_id); + if (dump) output->delete_dump(dump_id); + throw e; + } // write out one frame and then delete the dump again // set multifile_override for DumpImage so that filename needs no "*" From d03ca368b5c43e9cc30118aeafdc77b2f9fac5eb Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 2 Aug 2024 16:03:12 -0400 Subject: [PATCH 111/499] add a couple more suppressions --- tools/valgrind/MPICH.supp | 42 ++++++++++++++++++++++++++++++++++++++ tools/valgrind/OpenMP.supp | 10 +++++++++ 2 files changed, 52 insertions(+) diff --git a/tools/valgrind/MPICH.supp b/tools/valgrind/MPICH.supp index 6934cf8fbd..80d46a49c8 100644 --- a/tools/valgrind/MPICH.supp +++ b/tools/valgrind/MPICH.supp @@ -39,3 +39,45 @@ fun:PMPI_Init fun:main } +{ + MPICH_MPI_init4 + Memcheck:Leak + match-leak-kinds: reachable + fun:calloc + fun:psmx3_recv_generic + ... + obj:* + ... + fun:MPIDI_Init.constprop.0 + ... + fun:PMPI_Init + fun:main +} +{ + MPICH_MPI_init5 + Memcheck:Leak + match-leak-kinds: reachable + fun:calloc + obj:* + ... + fun: usdf_getinfo.lto_priv.0 + ... + fun:MPID_Init.constprop.0 + ... + fun:PMPI_Init + fun:main +} +{ + MPICH_MPI_init6 + Memcheck:Leak + match-leak-kinds: reachable + fun:malloc + fun:strdup + obj:* + ... + fun:MPID_Init.constprop.0 + ... + obj:* + fun:PMPI_Init + fun:main +} diff --git a/tools/valgrind/OpenMP.supp b/tools/valgrind/OpenMP.supp index e92e34e816..29284b3bcf 100644 --- a/tools/valgrind/OpenMP.supp +++ b/tools/valgrind/OpenMP.supp @@ -193,3 +193,13 @@ fun:GOMP_parallel } +{ + gomp_realloc1 + Memcheck:Leak + match-leak-kinds: reachable + fun:realloc + fun:gomp_realloc + fun:gomp_team_start + fun:GOMP_parallel +} + From 859cbc90ef00616a59215eb5fbee608ee8bbc50e Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 2 Aug 2024 17:17:23 -0400 Subject: [PATCH 112/499] plug memory leaks --- src/KSPACE/pppm_dipole.cpp | 19 +++++++++++++++++-- 1 file changed, 17 insertions(+), 2 deletions(-) diff --git a/src/KSPACE/pppm_dipole.cpp b/src/KSPACE/pppm_dipole.cpp index 99a0efd75e..a0676cc56e 100644 --- a/src/KSPACE/pppm_dipole.cpp +++ b/src/KSPACE/pppm_dipole.cpp @@ -613,8 +613,7 @@ void PPPMDipole::allocate() memory->create2d_offset(rho1d,3,-order/2,order/2,"pppm_dipole:rho1d"); memory->create2d_offset(drho1d,3,-order/2,order/2,"pppm_dipole:drho1d"); memory->create2d_offset(rho_coeff,order,(1-order)/2,order/2,"pppm_dipole:rho_coeff"); - memory->create2d_offset(drho_coeff,order,(1-order)/2,order/2, - "pppm_dipole:drho_coeff"); + memory->create2d_offset(drho_coeff,order,(1-order)/2,order/2,"pppm_dipole:drho_coeff"); // create 2 FFTs and a Remap // 1st FFT keeps data in FFT decomposition @@ -669,8 +668,23 @@ void PPPMDipole::deallocate() memory->destroy(densityy_fft_dipole); memory->destroy(densityz_fft_dipole); + memory->destroy(density_fft); + memory->destroy(greensfn); + memory->destroy(work1); + memory->destroy(work2); memory->destroy(work3); memory->destroy(work4); + memory->destroy(vg); + + memory->destroy1d_offset(fkx,nxlo_fft); + memory->destroy1d_offset(fky,nylo_fft); + memory->destroy1d_offset(fkz,nzlo_fft); + + memory->destroy(gf_b); + memory->destroy2d_offset(rho1d,-order_allocated/2); + memory->destroy2d_offset(drho1d,-order_allocated/2); + memory->destroy2d_offset(rho_coeff,(1-order_allocated)/2); + memory->destroy2d_offset(drho_coeff,(1-order_allocated)/2); delete fft1; delete fft2; @@ -678,6 +692,7 @@ void PPPMDipole::deallocate() fft1 = fft2 = nullptr; remap = nullptr; + gf_b = nullptr; } /* ---------------------------------------------------------------------- From 0abc4f346458f10330a5430530baf096b88528e2 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 2 Aug 2024 17:17:42 -0400 Subject: [PATCH 113/499] initialize class data --- src/MOLECULE/pair_lj_cut_tip4p_cut.cpp | 10 +++++++--- 1 file changed, 7 insertions(+), 3 deletions(-) diff --git a/src/MOLECULE/pair_lj_cut_tip4p_cut.cpp b/src/MOLECULE/pair_lj_cut_tip4p_cut.cpp index 5be1de82a9..124e7e4ed8 100644 --- a/src/MOLECULE/pair_lj_cut_tip4p_cut.cpp +++ b/src/MOLECULE/pair_lj_cut_tip4p_cut.cpp @@ -38,14 +38,18 @@ using namespace MathConst; /* ---------------------------------------------------------------------- */ -PairLJCutTIP4PCut::PairLJCutTIP4PCut(LAMMPS *lmp) : Pair(lmp) +PairLJCutTIP4PCut::PairLJCutTIP4PCut(LAMMPS *lmp) : + Pair(lmp), cut_lj(nullptr), cut_ljsq(nullptr), epsilon(nullptr), sigma(nullptr), lj1(nullptr), + lj2(nullptr), lj3(nullptr), lj4(nullptr), offset(nullptr), hneigh(nullptr), newsite(nullptr) + { single_enable = 0; writedata = 1; nmax = 0; - hneigh = nullptr; - newsite = nullptr; + + typeH = typeO = typeA = typeB = -1; + alpha = qdist = 0.0; // TIP4P cannot compute virial as F dot r // due to finding bonded H atoms which are not near O atom From a905c9fd32be5ab2434df29c86b0ef85c471f4b6 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 2 Aug 2024 17:18:09 -0400 Subject: [PATCH 114/499] make sure virial array is initialized in the constructor to avoid uninitialized access --- src/bond.cpp | 9 +++------ src/pair.cpp | 17 +++++++++-------- 2 files changed, 12 insertions(+), 14 deletions(-) diff --git a/src/bond.cpp b/src/bond.cpp index b414ddbdca..58e6740439 100644 --- a/src/bond.cpp +++ b/src/bond.cpp @@ -36,12 +36,13 @@ int Bond::instance_total = 0; a particular bond style can override this ------------------------------------------------------------------------- */ -Bond::Bond(LAMMPS *_lmp) : Pointers(_lmp) +Bond::Bond(LAMMPS *_lmp) : + Pointers(_lmp), virial{0.0, 0.0, 0.0, 0.0, 0.0, 0.0}, eatom(nullptr), vatom(nullptr), + setflag(nullptr), svector(nullptr) { instance_me = instance_total++; energy = 0.0; - virial[0] = virial[1] = virial[2] = virial[3] = virial[4] = virial[5] = 0.0; writedata = 1; reinitflag = 1; @@ -53,12 +54,8 @@ Bond::Bond(LAMMPS *_lmp) : Pointers(_lmp) partial_flag = 0; single_extra = 0; - svector = nullptr; maxeatom = maxvatom = 0; - eatom = nullptr; - vatom = nullptr; - setflag = nullptr; execution_space = Host; datamask_read = ALL_MASK; diff --git a/src/pair.cpp b/src/pair.cpp index 34c8e4978e..036e21ec28 100644 --- a/src/pair.cpp +++ b/src/pair.cpp @@ -53,14 +53,15 @@ int Pair::instance_total = 0; /* ---------------------------------------------------------------------- */ Pair::Pair(LAMMPS *lmp) : - Pointers(lmp), eatom(nullptr), vatom(nullptr), cvatom(nullptr), cutsq(nullptr), - setflag(nullptr), cutghost(nullptr), rtable(nullptr), drtable(nullptr), ftable(nullptr), - dftable(nullptr), ctable(nullptr), dctable(nullptr), etable(nullptr), detable(nullptr), - ptable(nullptr), dptable(nullptr), vtable(nullptr), dvtable(nullptr), rdisptable(nullptr), - drdisptable(nullptr), fdisptable(nullptr), dfdisptable(nullptr), edisptable(nullptr), - dedisptable(nullptr), pvector(nullptr), svector(nullptr), list(nullptr), listhalf(nullptr), - listfull(nullptr), list_tally_compute(nullptr), elements(nullptr), elem1param(nullptr), - elem2param(nullptr), elem3param(nullptr), map(nullptr) + Pointers(lmp), virial{0.0, 0.0, 0.0, 0.0, 0.0, 0.0}, eatom(nullptr), vatom(nullptr), + cvatom(nullptr), cutsq(nullptr), setflag(nullptr), cutghost(nullptr), rtable(nullptr), + drtable(nullptr), ftable(nullptr), dftable(nullptr), ctable(nullptr), dctable(nullptr), + etable(nullptr), detable(nullptr), ptable(nullptr), dptable(nullptr), vtable(nullptr), + dvtable(nullptr), rdisptable(nullptr), drdisptable(nullptr), fdisptable(nullptr), + dfdisptable(nullptr), edisptable(nullptr), dedisptable(nullptr), pvector(nullptr), + svector(nullptr), list(nullptr), listhalf(nullptr), listfull(nullptr), + list_tally_compute(nullptr), elements(nullptr), elem1param(nullptr), elem2param(nullptr), + elem3param(nullptr), map(nullptr) { instance_me = instance_total++; From d3919be1027cb7a29e53ff2bbc46fa3bcade57cf Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 2 Aug 2024 17:41:13 -0400 Subject: [PATCH 115/499] don't leak file handle --- src/QEQ/fix_qeq.cpp | 5 +++-- 1 file changed, 3 insertions(+), 2 deletions(-) diff --git a/src/QEQ/fix_qeq.cpp b/src/QEQ/fix_qeq.cpp index 47ad3d260f..0e1335282c 100644 --- a/src/QEQ/fix_qeq.cpp +++ b/src/QEQ/fix_qeq.cpp @@ -763,11 +763,12 @@ void FixQEq::read_file(char *file) chi[n] = eta[n] = gamma[n] = zeta[n] = zcore[n] = 0.0; } + FILE *fp = nullptr; try { int nlo,nhi; double val; - FILE *fp = utils::open_potential(file,lmp,nullptr); + fp = utils::open_potential(file,lmp,nullptr); if (fp == nullptr) throw qeq_parser_error(fmt::format("Cannot open fix qeq parameter file {}: {}", file,utils::getsyserror())); @@ -798,7 +799,7 @@ void FixQEq::read_file(char *file) for (int n=nlo; n <= nhi; ++n) setflag[n] = 1; } } catch (EOFException &) { - ; // catch and ignore to exit loop + fclose(fp); } catch (std::exception &e) { error->one(FLERR,e.what()); } From b41b2c9bfcb58dabdc30e219a84cd17721513dba Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 2 Aug 2024 17:41:39 -0400 Subject: [PATCH 116/499] must destroy before allocate to avoid leaking --- src/QEQ/fix_qeq_point.cpp | 1 + src/QEQ/fix_qeq_shielded.cpp | 1 + 2 files changed, 2 insertions(+) diff --git a/src/QEQ/fix_qeq_point.cpp b/src/QEQ/fix_qeq_point.cpp index 3eb150559c..9ad580544e 100644 --- a/src/QEQ/fix_qeq_point.cpp +++ b/src/QEQ/fix_qeq_point.cpp @@ -54,6 +54,7 @@ void FixQEqPoint::init() neighbor->add_request(this, NeighConst::REQ_FULL); int ntypes = atom->ntypes; + memory->destroy(shld); memory->create(shld, ntypes + 1, ntypes + 1, "qeq:shielding"); } diff --git a/src/QEQ/fix_qeq_shielded.cpp b/src/QEQ/fix_qeq_shielded.cpp index 2e653b9226..b4827d8694 100644 --- a/src/QEQ/fix_qeq_shielded.cpp +++ b/src/QEQ/fix_qeq_shielded.cpp @@ -56,6 +56,7 @@ void FixQEqShielded::init() neighbor->add_request(this, NeighConst::REQ_FULL); const int ntypes = atom->ntypes; + memory->destroy(shld); memory->create(shld, ntypes + 1, ntypes + 1, "qeq:shielding"); init_shielding(); From 0367f3ed076f3bfa3b0e6b4daa8714428162dbba Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 2 Aug 2024 18:17:01 -0400 Subject: [PATCH 117/499] avoid memory leaks from extracting scalar data from fixes --- .../c-library/test_library_properties.cpp | 23 +++++++++++++------ 1 file changed, 16 insertions(+), 7 deletions(-) diff --git a/unittest/c-library/test_library_properties.cpp b/unittest/c-library/test_library_properties.cpp index a2df55d120..96d63629df 100644 --- a/unittest/c-library/test_library_properties.cpp +++ b/unittest/c-library/test_library_properties.cpp @@ -547,13 +547,22 @@ TEST_F(LibraryProperties, neighlist) lammps_command(lmp, "run 0 post no"); if (!verbose) ::testing::internal::GetCapturedStdout(); - int nhisto = - *(double *)lammps_extract_fix(lmp, "dist", LMP_STYLE_GLOBAL, LMP_TYPE_VECTOR, 0, 0); - int nskip = *(double *)lammps_extract_fix(lmp, "dist", LMP_STYLE_GLOBAL, LMP_TYPE_VECTOR, 1, 0); - double minval = - *(double *)lammps_extract_fix(lmp, "dist", LMP_STYLE_GLOBAL, LMP_TYPE_VECTOR, 2, 0); - double maxval = - *(double *)lammps_extract_fix(lmp, "dist", LMP_STYLE_GLOBAL, LMP_TYPE_VECTOR, 3, 0); + void *ptr = lammps_extract_fix(lmp, "dist", LMP_STYLE_GLOBAL, LMP_TYPE_VECTOR, 0, 0); + int nhisto = *(double *)ptr; + lammps_free(ptr); + + ptr = lammps_extract_fix(lmp, "dist", LMP_STYLE_GLOBAL, LMP_TYPE_VECTOR, 1, 0); + int nskip = *(double *)ptr; + lammps_free(ptr); + + ptr = lammps_extract_fix(lmp, "dist", LMP_STYLE_GLOBAL, LMP_TYPE_VECTOR, 2, 0); + double minval = *(double *)ptr; + lammps_free(ptr); + + ptr = lammps_extract_fix(lmp, "dist", LMP_STYLE_GLOBAL, LMP_TYPE_VECTOR, 3, 0); + double maxval = *(double *)ptr; + lammps_free(ptr); + // 21 pair distances counted, none skipped, smallest 1.0, largest 2.1 EXPECT_EQ(nhisto, 21); EXPECT_EQ(nskip, 0); From 1096da2d01b640b145ec8504c27b2807f81cdfba Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 2 Aug 2024 18:17:14 -0400 Subject: [PATCH 118/499] plug memory leaks --- src/ML-POD/pair_pod.cpp | 14 ++++++++++++++ 1 file changed, 14 insertions(+) diff --git a/src/ML-POD/pair_pod.cpp b/src/ML-POD/pair_pod.cpp index 991ab6855c..f76191328f 100644 --- a/src/ML-POD/pair_pod.cpp +++ b/src/ML-POD/pair_pod.cpp @@ -77,6 +77,7 @@ PairPOD::PairPOD(LAMMPS *lmp) : Pair(lmp), fastpodptr(nullptr) abfx = nullptr; abfy = nullptr; abfz = nullptr; + abftm = nullptr; sumU = nullptr; forcecoeff = nullptr; Centroids = nullptr; @@ -88,6 +89,7 @@ PairPOD::PairPOD(LAMMPS *lmp) : Pair(lmp), fastpodptr(nullptr) pdd = nullptr; coefficients = nullptr; pn3 = nullptr; + pq3 = nullptr; pc3 = nullptr; pa4 = nullptr; pb4 = nullptr; @@ -124,6 +126,7 @@ PairPOD::~PairPOD() memory->destroy(abfx); memory->destroy(abfy); memory->destroy(abfz); + memory->destroy(abftm); memory->destroy(sumU); memory->destroy(forcecoeff); memory->destroy(Centroids); @@ -135,6 +138,7 @@ PairPOD::~PairPOD() memory->destroy(pdd); memory->destroy(coefficients); memory->destroy(pn3); + memory->destroy(pq3); memory->destroy(pc3); memory->destroy(pa4); memory->destroy(pb4); @@ -568,14 +572,18 @@ void PairPOD::copy_data_from_pod_class() besselparams[1] = fastpodptr->besselparams[1]; besselparams[2] = fastpodptr->besselparams[2]; + memory->destroy(abftm); memory->create(abftm, 4*K3, "abftm"); + memory->destroy(elemindex); memory->create(elemindex, nelements*nelements, "elemindex"); for (int i=0; ielemindex[i]; + memory->destroy(Phi); memory->create(Phi, ns * ns, "pair_pod:Phi"); for (int i=0; iPhi[i]; + memory->destroy(coefficients); memory->create(coefficients, nCoeffPerElement * nelements, "pair_pod:coefficients"); for (int i=0; icoeff[i]; @@ -590,11 +598,17 @@ void PairPOD::copy_data_from_pod_class() Centroids[i] = fastpodptr->Centroids[i]; } + memory->destroy(pn3); memory->create(pn3, nabf3+1, "pn3"); // array stores the number of monomials for each degree + memory->destroy(pq3); memory->create(pq3, K3*2, "pq3"); // array needed for the recursive computation of the angular basis functions + memory->destroy(pc3); memory->create(pc3, K3, "pc3"); // array needed for the computation of the three-body descriptors + memory->destroy(pa4); memory->create(pa4, nabf4+1, "pa4"); // this array is a subset of the array {0, 1, 4, 10, 19, 29, 47, 74, 89, 119, 155, 209, 230, 275, 335, 425, 533, 561, 624, 714, 849, 949, 1129, 1345} + memory->destroy(pb4); memory->create(pb4, Q4*3, "pb4"); // array stores the indices of the monomials needed for the computation of the angular basis functions + memory->destroy(pc4); memory->create(pc4, Q4, "pc4"); // array of monomial coefficients needed for the computation of the four-body descriptors for (int i=0; ipn3[i]; for (int i=0; ipc3[i]; From c60c42ceded55a7505b5fc4bcaccdcf6342e565b Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 2 Aug 2024 22:16:50 -0400 Subject: [PATCH 119/499] correct order of initializater list --- src/bond.cpp | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/bond.cpp b/src/bond.cpp index 58e6740439..e0ca37aa73 100644 --- a/src/bond.cpp +++ b/src/bond.cpp @@ -37,8 +37,8 @@ int Bond::instance_total = 0; ------------------------------------------------------------------------- */ Bond::Bond(LAMMPS *_lmp) : - Pointers(_lmp), virial{0.0, 0.0, 0.0, 0.0, 0.0, 0.0}, eatom(nullptr), vatom(nullptr), - setflag(nullptr), svector(nullptr) + Pointers(_lmp), setflag(nullptr), virial{0.0, 0.0, 0.0, 0.0, 0.0, 0.0}, eatom(nullptr), + vatom(nullptr), svector(nullptr) { instance_me = instance_total++; From 4dfc15151a0aa3910d31889009d5f17dabf8cab8 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 3 Aug 2024 08:26:54 -0400 Subject: [PATCH 120/499] cap the maximum number of threads used by default at 16 --- tools/lammps-gui/lammpsgui.cpp | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/tools/lammps-gui/lammpsgui.cpp b/tools/lammps-gui/lammpsgui.cpp index d42d59bca2..983c79fa7b 100644 --- a/tools/lammps-gui/lammpsgui.cpp +++ b/tools/lammps-gui/lammpsgui.cpp @@ -137,8 +137,8 @@ LammpsGui::LammpsGui(QWidget *parent, const char *filename) : // check and initialize nthreads setting. Default is to use max if there // is no preference but do not override OMP_NUM_THREADS #if defined(_OPENMP) - // use maximum number of available threads unless OMP_NUM_THREADS was set - int nthreads = settings.value("nthreads", omp_get_max_threads()).toInt(); + // use up to 16 available threads unless OMP_NUM_THREADS was set + int nthreads = settings.value("nthreads", std::min(omp_get_max_threads(), 16)).toInt(); if (!qEnvironmentVariableIsSet("OMP_NUM_THREADS")) { qputenv("OMP_NUM_THREADS", std::to_string(nthreads).c_str()); } From c6e03d2aa49de9fccab089a8ee89285a66954eaa Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 3 Aug 2024 08:28:16 -0400 Subject: [PATCH 121/499] disable re-indent on return by default --- tools/lammps-gui/lammpsgui.cpp | 5 +++-- tools/lammps-gui/preferences.cpp | 2 +- 2 files changed, 4 insertions(+), 3 deletions(-) diff --git a/tools/lammps-gui/lammpsgui.cpp b/tools/lammps-gui/lammpsgui.cpp index 983c79fa7b..1d29e60222 100644 --- a/tools/lammps-gui/lammpsgui.cpp +++ b/tools/lammps-gui/lammpsgui.cpp @@ -47,6 +47,7 @@ #include #include +#include #include #include #include @@ -355,7 +356,7 @@ LammpsGui::LammpsGui(QWidget *parent, const char *filename) : #undef ADD_STYLES settings.beginGroup("reformat"); - ui->textEdit->setReformatOnReturn(settings.value("return", true).toBool()); + ui->textEdit->setReformatOnReturn(settings.value("return", false).toBool()); ui->textEdit->setAutoComplete(settings.value("automatic", true).toBool()); settings.endGroup(); } @@ -1395,7 +1396,7 @@ void LammpsGui::preferences() } if (imagewindow) imagewindow->createImage(); settings.beginGroup("reformat"); - ui->textEdit->setReformatOnReturn(settings.value("return", true).toBool()); + ui->textEdit->setReformatOnReturn(settings.value("return", false).toBool()); ui->textEdit->setAutoComplete(settings.value("automatic", true).toBool()); settings.endGroup(); } diff --git a/tools/lammps-gui/preferences.cpp b/tools/lammps-gui/preferences.cpp index b601a9995f..3c3d27d97e 100644 --- a/tools/lammps-gui/preferences.cpp +++ b/tools/lammps-gui/preferences.cpp @@ -554,7 +554,7 @@ EditorTab::EditorTab(QSettings *_settings, QWidget *parent) : QWidget(parent), s nameval->setRange(1, 32); nameval->setValue(settings->value("name", "8").toInt()); nameval->setObjectName("nameval"); - retval->setCheckState(settings->value("return", true).toBool() ? Qt::Checked : Qt::Unchecked); + retval->setCheckState(settings->value("return", false).toBool() ? Qt::Checked : Qt::Unchecked); retval->setObjectName("retval"); autoval->setCheckState(settings->value("automatic", true).toBool() ? Qt::Checked : Qt::Unchecked); From 950237105d4c4333e544ad889be6e6ddbc6b0b36 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 3 Aug 2024 08:58:38 -0400 Subject: [PATCH 122/499] remove redundant entry --- tools/lammps-gui/org.lammps.lammps-gui.yml | 1 - 1 file changed, 1 deletion(-) diff --git a/tools/lammps-gui/org.lammps.lammps-gui.yml b/tools/lammps-gui/org.lammps.lammps-gui.yml index 4e8fe16cec..e72a7714cf 100644 --- a/tools/lammps-gui/org.lammps.lammps-gui.yml +++ b/tools/lammps-gui/org.lammps.lammps-gui.yml @@ -7,7 +7,6 @@ finish-args: - --share=ipc - --socket=fallback-x11 - --socket=wayland - - --filesystem=xdg-documents - --filesystem=host build-options: build-args: From 7c9703b416a303e385edbd556b3e0683a700ce06 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 3 Aug 2024 09:16:34 -0400 Subject: [PATCH 123/499] update LAMMPS-GUI docs for changing the default of "Reformat on 'Enter'" --- doc/src/Howto_lammps_gui.rst | 11 ++++++----- 1 file changed, 6 insertions(+), 5 deletions(-) diff --git a/doc/src/Howto_lammps_gui.rst b/doc/src/Howto_lammps_gui.rst index 1283bcfa5a..06c2d1436e 100644 --- a/doc/src/Howto_lammps_gui.rst +++ b/doc/src/Howto_lammps_gui.rst @@ -471,11 +471,12 @@ Line Reformatting The editor supports reformatting lines according to the syntax in order to have consistently aligned lines. This primarily means adding whitespace padding to commands, type specifiers, IDs and names. This -reformatting is performed by default when hitting the 'Enter' key to -start a new line. This feature can be turned on or off in the -``Preferences`` dialog, but it can still be manually performed by -hitting the 'TAB' key. The amount of padding can be adjusted in the -``Preferences`` dialog for the *Editor*. +reformatting is performed manually by hitting the 'Tab' key. It is +also possible to have this done automatically when hitting the 'Enter' +key to start a new line. This feature can be turned on or off in the +``Preferences`` dialog for ``Editor Settings`` with the +"Reformat with 'Enter'" checkbox. The amount of padding for multiple +categories can be adjusted in the same dialog. Internally this functionality is achieved by splitting the line into "words" and then putting it back together with padding added where the From 92b33b3c07a7e3456eb0a5d07e14bebbc2eaba87 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 3 Aug 2024 13:33:21 -0400 Subject: [PATCH 124/499] export git and LAMMPS version strings through library interface --- src/library.cpp | 75 +++++++++++++++++++++++++++++++++++++++++-------- 1 file changed, 63 insertions(+), 12 deletions(-) diff --git a/src/library.cpp b/src/library.cpp index 32577e47b4..b7a2113de8 100644 --- a/src/library.cpp +++ b/src/library.cpp @@ -54,6 +54,7 @@ #include "universe.h" #include "update.h" #include "variable.h" +#include "version.h" #include @@ -1391,6 +1392,11 @@ int lammps_extract_global_datatype(void * /*handle*/, const char *name) if (strcmp(name,"respa_levels") == 0) return LAMMPS_INT; if (strcmp(name,"respa_dt") == 0) return LAMMPS_DOUBLE; + if (strcmp(name,"git_commit") == 0) return LAMMPS_STRING; + if (strcmp(name,"git_branch") == 0) return LAMMPS_STRING; + if (strcmp(name,"git_descriptor") == 0) return LAMMPS_STRING; + if (strcmp(name,"lammps_version") == 0) return LAMMPS_STRING; + if (strcmp(name,"boxlo") == 0) return LAMMPS_DOUBLE; if (strcmp(name,"boxhi") == 0) return LAMMPS_DOUBLE; if (strcmp(name,"sublo") == 0) return LAMMPS_DOUBLE; @@ -1547,6 +1553,56 @@ report the "native" data type. The following tables are provided: .. _extract_box_settings: +**Timestep settings** + +.. list-table:: + :header-rows: 1 + :widths: auto + + * - Name + - Type + - Length + - Description + * - dt + - double + - 1 + - length of the time step. See :doc:`timestep`. + * - ntimestep + - bigint + - 1 + - current time step number. See :doc:`reset_timestep`. + * - atime + - double + - 1 + - accumulated simulation time in time units. + +**Git revision and version settings** + +.. list-table:: + :header-rows: 1 + :widths: auto + + * - Name + - Type + - Length + - Description + * - git_commit + - const char \* + - 1 + - Git commit hash for the LAMMPS version. + * - git_branch + - const char \* + - 1 + - Git branch for the LAMMPS version. + * - git_descriptor + - const char \* + - 1 + - Combined descriptor for the git revision + * - lammps_version + - const char \* + - 1 + - LAMMPS version string. + **Simulation box settings** .. list-table:: @@ -1557,18 +1613,6 @@ report the "native" data type. The following tables are provided: - Type - Length - Description - * - boxlo - - double - - 3 - - lower box boundaries. See :doc:`create_box`. - * - boxhi - - double - - 3 - - upper box boundaries. See :doc:`create_box`. - * - boxxlo - - double - - 1 - - lower box boundary in x-direction. See :doc:`create_box`. * - boxxhi - double - 1 @@ -1866,6 +1910,12 @@ void *lammps_extract_global(void *handle, const char *name) if (strcmp(name,"respa_levels") == 0) return (void *) &respa->nlevels; if (strcmp(name,"respa_dt") == 0) return (void *) respa->step; } + + if (strcmp(name,"git_commit") == 0) return (void *)LAMMPS::git_commit; + if (strcmp(name,"git_branch") == 0) return (void *)LAMMPS::git_branch; + if (strcmp(name,"git_descriptor") == 0) return (void *)LAMMPS::git_descriptor; + if (strcmp(name,"lammps_version") == 0) return (void *)LAMMPS_VERSION; + if (strcmp(name,"boxlo") == 0) return (void *) lmp->domain->boxlo; if (strcmp(name,"boxhi") == 0) return (void *) lmp->domain->boxhi; if (strcmp(name,"sublo") == 0) return (void *) lmp->domain->sublo; @@ -1877,6 +1927,7 @@ void *lammps_extract_global(void *handle, const char *name) if (strcmp(name,"subhi_lambda") == 0) return (void *) lmp->domain->subhi_lamda; } + if (strcmp(name,"boxxlo") == 0) return (void *) &lmp->domain->boxlo[0]; if (strcmp(name,"boxxhi") == 0) return (void *) &lmp->domain->boxhi[0]; if (strcmp(name,"boxylo") == 0) return (void *) &lmp->domain->boxlo[1]; From 14b552372dd9cab1bd0fca6d667cb5be4602246f Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 3 Aug 2024 13:38:33 -0400 Subject: [PATCH 125/499] update help index table --- tools/lammps-gui/help_index.table | 43 +++++++++++++++++++++++++++++++ 1 file changed, 43 insertions(+) diff --git a/tools/lammps-gui/help_index.table b/tools/lammps-gui/help_index.table index 5aa9e13dda..a17b24fef5 100644 --- a/tools/lammps-gui/help_index.table +++ b/tools/lammps-gui/help_index.table @@ -20,6 +20,8 @@ angle_cosine_shift_exp.html angle_style cosine/shift/exp angle_cosine_shift_exp.html angle_style cosine/shift/exp/omp angle_cosine_shift.html angle_style cosine/shift angle_cosine_shift.html angle_style cosine/shift/omp +angle_cosine_squared_restricted.html angle_style cosine/squared/restricted +angle_cosine_squared_restricted.html angle_style cosine/squared/restricted/omp angle_cosine_squared.html angle_style cosine/squared angle_cosine_squared.html angle_style cosine/squared/omp angle_cross.html angle_style cross @@ -35,6 +37,7 @@ angle_harmonic.html angle_style harmonic/intel angle_harmonic.html angle_style harmonic/kk angle_harmonic.html angle_style harmonic/omp angle_hybrid.html angle_style hybrid +angle_hybrid.html angle_style hybrid/kk angle_lepton.html angle_style lepton angle_lepton.html angle_style lepton/omp angle_mesocnt.html angle_style mesocnt @@ -43,6 +46,7 @@ angle_none.html angle_style none angle_quartic.html angle_style quartic angle_quartic.html angle_style quartic/omp angle_spica.html angle_style spica +angle_spica.html angle_style spica/kk angle_spica.html angle_style spica/omp angle_style.html angle_style angle_table.html angle_style table @@ -150,6 +154,7 @@ bond_harmonic_shift_cut.html bond_style harmonic/shift/cut/omp bond_harmonic_shift.html bond_style harmonic/shift bond_harmonic_shift.html bond_style harmonic/shift/omp bond_hybrid.html bond_style hybrid +bond_hybrid.html bond_style hybrid/kk bond_lepton.html bond_style lepton bond_lepton.html bond_style lepton/omp bond_mesocnt.html bond_style mesocnt @@ -164,6 +169,7 @@ bond_oxdna.html bond_style oxdna/fene bond_oxdna.html bond_style oxrna2/fene bond_quartic.html bond_style quartic bond_quartic.html bond_style quartic/omp +bond_rheo_shell.html bond_style rheo/shell bond_special.html bond_style special bond_style.html bond_style bond_table.html bond_style table @@ -260,6 +266,10 @@ compute_pair.html compute pair compute_pe_atom.html compute pe/atom compute_pe.html compute pe compute_plasticity_atom.html compute plasticity/atom +compute_pod_atom.html compute pod/atom +compute_pod_atom.html compute podd/atom +compute_pod_atom.html compute pod/global +compute_pod_atom.html compute pod/local compute_pressure_alchemy.html compute pressure/alchemy compute_pressure.html compute pressure compute_pressure_uef.html compute pressure/uef @@ -275,6 +285,7 @@ compute_reaxff_atom.html compute reaxff/atom/kk compute_reduce_chunk.html compute reduce/chunk compute_reduce.html compute reduce compute_reduce.html compute reduce/region +compute_rheo_property_atom.html compute rheo/property/atom compute_rigid_local.html compute rigid/local compute.html compute compute_saed.html compute saed @@ -360,6 +371,7 @@ delete_bonds.html delete_bonds dielectric.html dielectric dihedral_charmm.html dihedral_style charmm dihedral_charmm.html dihedral_style charmmfsw +dihedral_charmm.html dihedral_style charmmfsw/kk dihedral_charmm.html dihedral_style charmm/intel dihedral_charmm.html dihedral_style charmm/kk dihedral_charmm.html dihedral_style charmm/omp @@ -369,6 +381,7 @@ dihedral_class2.html dihedral_style class2/omp dihedral_coeff.html dihedral_coeff dihedral_cosine_shift_exp.html dihedral_style cosine/shift/exp dihedral_cosine_shift_exp.html dihedral_style cosine/shift/exp/omp +dihedral_cosine_squared_restricted.html dihedral_style cosine/squared/restricted dihedral_fourier.html dihedral_style fourier dihedral_fourier.html dihedral_style fourier/intel dihedral_fourier.html dihedral_style fourier/omp @@ -379,6 +392,7 @@ dihedral_harmonic.html dihedral_style harmonic/omp dihedral_helix.html dihedral_style helix dihedral_helix.html dihedral_style helix/omp dihedral_hybrid.html dihedral_style hybrid +dihedral_hybrid.html dihedral_style hybrid/kk dihedral_lepton.html dihedral_style lepton dihedral_lepton.html dihedral_style lepton/omp dihedral_multi_harmonic.html dihedral_style multi/harmonic @@ -443,6 +457,7 @@ fix_acks2_reaxff.html fix acks2/reaxff/kk fix_adapt_fep.html fix adapt/fep fix_adapt.html fix adapt fix_addforce.html fix addforce +fix_add_heat.html fix add/heat fix_addtorque.html fix addtorque fix_alchemy.html fix alchemy fix_amoeba_bitorsion.html fix amoeba/bitorsion @@ -475,6 +490,7 @@ fix_cmap.html fix cmap fix_colvars.html fix colvars fix_controller.html fix controller fix_damping_cundall.html fix damping/cundall +fix_deform_pressure.html fix deform/pressure fix_deform.html fix deform fix_deform.html fix deform/kk fix_deposit.html fix deposit @@ -667,6 +683,11 @@ fix_reaxff_species.html fix reaxff/species fix_reaxff_species.html fix reaxff/species/kk fix_recenter.html fix recenter fix_restrain.html fix restrain +fix_rheo_oxidation.html fix rheo/oxidation +fix_rheo_pressure.html fix rheo/pressure +fix_rheo.html fix rheo +fix_rheo_thermal.html fix rheo/thermal +fix_rheo_viscosity.html fix rheo/viscosity fix_rhok.html fix rhok fix_rigid_meso.html fix rigid/meso fix_rigid.html fix rigid @@ -741,6 +762,8 @@ fix_wall_body_polygon.html fix wall/body/polygon fix_wall_body_polyhedron.html fix wall/body/polyhedron fix_wall_ees.html fix wall/ees fix_wall_ees.html fix wall/region/ees +fix_wall_flow.html fix wall/flow +fix_wall_flow.html fix wall/flow/kk fix_wall_gran_region.html fix wall/gran/region fix_wall_gran.html fix wall/gran fix_wall_gran.html fix wall/gran/kk @@ -784,6 +807,7 @@ improper_harmonic.html improper_style harmonic/intel improper_harmonic.html improper_style harmonic/kk improper_harmonic.html improper_style harmonic/omp improper_hybrid.html improper_style hybrid +improper_hybrid.html improper_style hybrid/kk improper_inversion_harmonic.html improper_style inversion/harmonic improper_none.html improper_style none improper_ring.html improper_style ring @@ -937,6 +961,7 @@ pair_charmm.html pair_style lj/charmm/coul/msm pair_charmm.html pair_style lj/charmm/coul/msm/omp pair_charmm.html pair_style lj/charmmfsw/coul/charmmfsh pair_charmm.html pair_style lj/charmmfsw/coul/long +pair_charmm.html pair_style lj/charmmfsw/coul/long/kk pair_class2.html pair_style lj/class2 pair_class2.html pair_style lj/class2/coul/cut pair_class2.html pair_style lj/class2/coul/cut/kk @@ -1024,6 +1049,8 @@ pair_dipole.html pair_style lj/long/dipole/long pair_dipole.html pair_style lj/sf/dipole/sf pair_dipole.html pair_style lj/sf/dipole/sf/gpu pair_dipole.html pair_style lj/sf/dipole/sf/omp +pair_dpd_coul_slater_long.html pair_style dpd/coul/slater/long +pair_dpd_coul_slater_long.html pair_style dpd/coul/slater/long/gpu pair_dpd_ext.html pair_style dpd/ext pair_dpd_ext.html pair_style dpd/ext/kk pair_dpd_ext.html pair_style dpd/ext/omp @@ -1132,9 +1159,14 @@ pair_hbond_dreiding.html pair_style hbond/dreiding/morse/omp pair_hdnnp.html pair_style hdnnp pair_hybrid.html pair_style hybrid pair_hybrid.html pair_style hybrid/kk +pair_hybrid.html pair_style hybrid/molecular +pair_hybrid.html pair_style hybrid/molecular/omp +pair_hybrid.html pair_style hybrid/omp pair_hybrid.html pair_style hybrid/overlay pair_hybrid.html pair_style hybrid/overlay/kk +pair_hybrid.html pair_style hybrid/overlay/omp pair_hybrid.html pair_style hybrid/scaled +pair_hybrid.html pair_style hybrid/scaled/omp pair_ilp_graphene_hbn.html pair_style ilp/graphene/hbn pair_ilp_graphene_hbn.html pair_style ilp/graphene/hbn/opt pair_ilp_tmd.html pair_style ilp/tmd @@ -1292,6 +1324,8 @@ pair_pace.html pair_style pace pair_pace.html pair_style pace/extrapolation pair_pace.html pair_style pace/extrapolation/kk pair_pace.html pair_style pace/kk +pair_pedone.html pair_style pedone +pair_pedone.html pair_style pedone/omp pair_peri.html pair_style peri/eps pair_peri.html pair_style peri/lps pair_peri.html pair_style peri/lps/omp @@ -1299,6 +1333,7 @@ pair_peri.html pair_style peri/pmb pair_peri.html pair_style peri/pmb/omp pair_peri.html pair_style peri/ves pair_pod.html pair_style pod +pair_pod.html pair_style pod/kk pair_polymorphic.html pair_style polymorphic pair_python.html pair_style python pair_quip.html pair_style quip @@ -1306,9 +1341,13 @@ pair_rann.html pair_style rann pair_reaxff.html pair_style reaxff pair_reaxff.html pair_style reaxff/kk pair_reaxff.html pair_style reaxff/omp +pair_rebomos.html pair_style rebomos +pair_rebomos.html pair_style rebomos/omp pair_resquared.html pair_style resquared pair_resquared.html pair_style resquared/gpu pair_resquared.html pair_style resquared/omp +pair_rheo.html pair_style rheo +pair_rheo_solid.html pair_style rheo/solid pair_saip_metal.html pair_style saip/metal pair_saip_metal.html pair_style saip/metal/opt pair_sdpd_taitwater_isothermal.html pair_style sdpd/taitwater/isothermal @@ -1324,6 +1363,7 @@ pair_snap.html pair_style snap/intel pair_snap.html pair_style snap/kk pair_soft.html pair_style soft pair_soft.html pair_style soft/gpu +pair_soft.html pair_style soft/kk pair_soft.html pair_style soft/omp pair_sph_heatconduction.html pair_style sph/heatconduction pair_sph_heatconduction.html pair_style sph/heatconduction/gpu @@ -1337,6 +1377,7 @@ pair_sph_taitwater.html pair_style sph/taitwater/gpu pair_spica.html pair_style lj/spica pair_spica.html pair_style lj/spica/coul/long pair_spica.html pair_style lj/spica/coul/long/gpu +pair_spica.html pair_style lj/spica/coul/long/kk pair_spica.html pair_style lj/spica/coul/long/omp pair_spica.html pair_style lj/spica/coul/msm pair_spica.html pair_style lj/spica/coul/msm/omp @@ -1390,6 +1431,8 @@ pair_thole.html pair_style thole pair_threebody_table.html pair_style threebody/table pair_tracker.html pair_style tracker pair_tri_lj.html pair_style tri/lj +pair_uf3.html pair_style uf3 +pair_uf3.html pair_style uf3/kk pair_ufm.html pair_style ufm pair_ufm.html pair_style ufm/gpu pair_ufm.html pair_style ufm/omp From 081169b2391d681ac97bbb3c0c5feb734aa4fecb Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 3 Aug 2024 14:35:06 -0400 Subject: [PATCH 126/499] automatically switch between showing stable, release, latests doc pages --- tools/lammps-gui/TODO.md | 1 + tools/lammps-gui/codeeditor.cpp | 25 +++++++++++++++++++++++-- tools/lammps-gui/codeeditor.h | 2 ++ tools/lammps-gui/lammpsgui.cpp | 20 ++++++++++++++++++-- tools/lammps-gui/lammpsgui.h | 2 ++ 5 files changed, 46 insertions(+), 4 deletions(-) diff --git a/tools/lammps-gui/TODO.md b/tools/lammps-gui/TODO.md index bef30c1309..0ebb24eac1 100644 --- a/tools/lammps-gui/TODO.md +++ b/tools/lammps-gui/TODO.md @@ -4,6 +4,7 @@ LAMMPS-GUI TODO list: - figure out how widgets can be resized to fraction of available screen size. - figure out stacking order of frames and whether it can be more flexible +- figure out how to avoid corrupted cached thermo data while reading it. - bundle LAMMPS tutorial input files - implement indenting regions for (nested) loops? diff --git a/tools/lammps-gui/codeeditor.cpp b/tools/lammps-gui/codeeditor.cpp index 36a811b92d..10d829d34c 100644 --- a/tools/lammps-gui/codeeditor.cpp +++ b/tools/lammps-gui/codeeditor.cpp @@ -14,6 +14,7 @@ #include "codeeditor.h" #include "fileviewer.h" #include "lammpsgui.h" +#include "lammpswrapper.h" #include "linenumberarea.h" #include @@ -146,6 +147,7 @@ CodeEditor::CodeEditor(QWidget *parent) : { help_action = new QShortcut(QKeySequence::fromString("Ctrl+?"), parent); connect(help_action, &QShortcut::activated, this, &CodeEditor::get_help); + docver = ""; // set up completer class (without a model currently) #define COMPLETER_SETUP(completer) \ @@ -1159,12 +1161,30 @@ void CodeEditor::insertCompletedCommand(const QString &completion) setTextCursor(cursor); } +void CodeEditor::setDocver() +{ + LammpsWrapper *lammps = &qobject_cast(parent())->lammps; + docver = "/"; + if (lammps) { + QString git_branch = (const char *)lammps->extract_global("git_branch"); + if ((git_branch == "stable") || (git_branch == "maintenance")) { + docver = "/stable/"; + } else if (git_branch == "release") { + docver = "/"; + } else { + docver = "/latest/"; + } + } +} + void CodeEditor::get_help() { QString page, help; find_help(page, help); + if (docver.isEmpty()) setDocver(); if (!page.isEmpty()) - QDesktopServices::openUrl(QUrl(QString("https://docs.lammps.org/%1").arg(page))); + QDesktopServices::openUrl( + QUrl(QString("https://docs.lammps.org%1%2").arg(docver).arg(page))); } void CodeEditor::find_help(QString &page, QString &help) @@ -1215,8 +1235,9 @@ void CodeEditor::find_help(QString &page, QString &help) void CodeEditor::open_help() { auto *act = qobject_cast(sender()); + if (docver.isEmpty()) setDocver(); QDesktopServices::openUrl( - QUrl(QString("https://docs.lammps.org/%1").arg(act->data().toString()))); + QUrl(QString("https://docs.lammps.org%1%2").arg(docver).arg(act->data().toString()))); } void CodeEditor::open_url() diff --git a/tools/lammps-gui/codeeditor.h b/tools/lammps-gui/codeeditor.h index 873b13e302..17236e3252 100644 --- a/tools/lammps-gui/codeeditor.h +++ b/tools/lammps-gui/codeeditor.h @@ -79,6 +79,7 @@ protected: void dropEvent(QDropEvent *event) override; void contextMenuEvent(QContextMenuEvent *event) override; void keyPressEvent(QKeyEvent *event) override; + void setDocver(); private slots: void updateLineNumberAreaWidth(int newBlockCount); @@ -107,6 +108,7 @@ private: int highlight; bool reformat_on_return; bool automatic_completion; + QString docver; QMap cmd_map; QMap fix_map; diff --git a/tools/lammps-gui/lammpsgui.cpp b/tools/lammps-gui/lammpsgui.cpp index 1d29e60222..0eb24b81f7 100644 --- a/tools/lammps-gui/lammpsgui.cpp +++ b/tools/lammps-gui/lammpsgui.cpp @@ -75,6 +75,7 @@ LammpsGui::LammpsGui(QWidget *parent, const char *filename) : qRegisterMetaTypeStreamOperators>("QList"); #endif + docver = ""; ui->setupUi(this); this->setCentralWidget(ui->textEdit); highlighter = new Highlighter(ui->textEdit->document()); @@ -1218,6 +1219,18 @@ void LammpsGui::view_variables() } } +void LammpsGui::setDocver() +{ + QString git_branch = (const char *)lammps.extract_global("git_branch"); + if ((git_branch == "stable") || (git_branch == "maintenance")) { + docver = "/stable/"; + } else if (git_branch == "release") { + docver = "/"; + } else { + docver = "/latest/"; + } +} + void LammpsGui::about() { std::string version = "This is LAMMPS-GUI version " LAMMPS_GUI_VERSION; @@ -1329,7 +1342,8 @@ void LammpsGui::help() void LammpsGui::manual() { - QDesktopServices::openUrl(QUrl("https://docs.lammps.org/")); + if (docver.isEmpty()) setDocver(); + QDesktopServices::openUrl(QUrl(QString("https://docs.lammps.org%1").arg(docver))); } void LammpsGui::tutorial() @@ -1339,7 +1353,9 @@ void LammpsGui::tutorial() void LammpsGui::howto() { - QDesktopServices::openUrl(QUrl("https://docs.lammps.org/Howto_lammps_gui.html")); + if (docver.isEmpty()) setDocver(); + QDesktopServices::openUrl( + QUrl(QString("https://docs.lammps.org%1Howto_lammps_gui.html").arg(docver))); } void LammpsGui::defaults() diff --git a/tools/lammps-gui/lammpsgui.h b/tools/lammps-gui/lammpsgui.h index 29372efc1c..77f0e60366 100644 --- a/tools/lammps-gui/lammpsgui.h +++ b/tools/lammps-gui/lammpsgui.h @@ -69,6 +69,7 @@ protected: void do_run(bool use_buffer); void start_lammps(); void run_done(); + void setDocver(); public slots: void quit(); @@ -132,6 +133,7 @@ private: LammpsWrapper lammps; LammpsRunner *runner; + QString docver; std::string plugin_path; bool is_running; int run_counter; From e1275baa99a9f34fd6c0fb4a79ac74a47698355e Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 3 Aug 2024 23:09:12 -0400 Subject: [PATCH 127/499] update LAMMPS-GUI TODO list --- tools/lammps-gui/TODO.md | 3 +++ 1 file changed, 3 insertions(+) diff --git a/tools/lammps-gui/TODO.md b/tools/lammps-gui/TODO.md index 0ebb24eac1..32d2e46baf 100644 --- a/tools/lammps-gui/TODO.md +++ b/tools/lammps-gui/TODO.md @@ -6,6 +6,9 @@ LAMMPS-GUI TODO list: - figure out stacking order of frames and whether it can be more flexible - figure out how to avoid corrupted cached thermo data while reading it. - bundle LAMMPS tutorial input files +- add a "Colors" menu to the image viewer to adjust color settings for the + current image (unlike the defaults in the perferences). Support color by + property (e.g. scan computes or fixes with per-atom data), define colormaps etc. - implement indenting regions for (nested) loops? - implement data file manager GUI with the following features: From 1d1b448e1892eba1ec0e3384b1361d6352e1d85d Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 4 Aug 2024 06:34:07 -0400 Subject: [PATCH 128/499] update Linux installation docs to describe flatpak installation --- doc/src/Howto_lammps_gui.rst | 18 +++++++++++++++++- 1 file changed, 17 insertions(+), 1 deletion(-) diff --git a/doc/src/Howto_lammps_gui.rst b/doc/src/Howto_lammps_gui.rst index 06c2d1436e..a408272ae9 100644 --- a/doc/src/Howto_lammps_gui.rst +++ b/doc/src/Howto_lammps_gui.rst @@ -98,10 +98,26 @@ get access to the other included executables. Linux on x86\_64 ^^^^^^^^^^^^^^^^ -After downloading and unpacking the +For Linux with x86\_64 CPU there are currently two variants. The first +is compiled on Ubuntu 20.04LTS, is using some wrapper scripts, and +should be compatible with more recent Linux distributions. After +downloading and unpacking the ``LAMMPS-Linux-x86_64-GUI-.tar.gz`` package. You can switch into the "LAMMPS_GUI" folder and execute "./lammps-gui" directly. +The second variant uses `flatpak `_ and +requires the flatpak management and runtime software to be installed. +After downloading the ``LAMMPS-GUI-Linux-x86_64-GUI-.tar.gz`` +flatpak bundle, you can install it with ``flatpak install --user +LAMMPS-GUI-Linux-x86_64-GUI-.tar.gz``. After installation, +LAMMPS-GUI should be integrated into your desktop environment under +"Applications > Science" but also can be launched from the console with +``flatpak run org.lammps.lammps-gui``. The flatpak bundle also includes +the console LAMMPS executable ``lmp`` which can be launched to run +simulations with, for example: ``flatpak run --command=lmp +org.lammps.lammps-gui -in in.melt``. + + Compiling from Source ^^^^^^^^^^^^^^^^^^^^^ From d470919a4424e4cb618b4df9560a442ae6f909d3 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 4 Aug 2024 11:27:03 -0400 Subject: [PATCH 129/499] implement auto-save on run and quit --- tools/lammps-gui/TODO.md | 3 ++- tools/lammps-gui/fileviewer.cpp | 1 + tools/lammps-gui/lammpsgui.cpp | 29 +++++++++++++++++++++++++++++ tools/lammps-gui/lammpsgui.h | 3 +++ tools/lammps-gui/preferences.cpp | 21 +++++++++++++++------ 5 files changed, 50 insertions(+), 7 deletions(-) diff --git a/tools/lammps-gui/TODO.md b/tools/lammps-gui/TODO.md index 32d2e46baf..40788f0e8e 100644 --- a/tools/lammps-gui/TODO.md +++ b/tools/lammps-gui/TODO.md @@ -5,7 +5,8 @@ LAMMPS-GUI TODO list: - figure out how widgets can be resized to fraction of available screen size. - figure out stacking order of frames and whether it can be more flexible - figure out how to avoid corrupted cached thermo data while reading it. -- bundle LAMMPS tutorial input files +- implement a timed "Auto-Save" feature that saves after some idle time. set timeout in Editor preferences. +- bundle or download? LAMMPS tutorial input files - add a "Colors" menu to the image viewer to adjust color settings for the current image (unlike the defaults in the perferences). Support color by property (e.g. scan computes or fixes with per-atom data), define colormaps etc. diff --git a/tools/lammps-gui/fileviewer.cpp b/tools/lammps-gui/fileviewer.cpp index 69bda7d91b..acd966329a 100644 --- a/tools/lammps-gui/fileviewer.cpp +++ b/tools/lammps-gui/fileviewer.cpp @@ -16,6 +16,7 @@ #include "lammpsgui.h" #include +#include #include #include #include diff --git a/tools/lammps-gui/lammpsgui.cpp b/tools/lammps-gui/lammpsgui.cpp index 0eb24b81f7..1b477f63c4 100644 --- a/tools/lammps-gui/lammpsgui.cpp +++ b/tools/lammps-gui/lammpsgui.cpp @@ -29,6 +29,7 @@ #include #include #include +#include #include #include #include @@ -154,6 +155,8 @@ LammpsGui::LammpsGui(QWidget *parent, const char *filename) : lammps_args.push_back(mystrdup("-log")); lammps_args.push_back(mystrdup("none")); + installEventFilter(this); + setWindowIcon(QIcon(":/icons/lammps-icon-128x128.png")); QFont all_font("Arial", -1); @@ -715,6 +718,7 @@ void LammpsGui::quit() lammpsstatus->hide(); lammps.finalize(); + autoSave(); if (ui->textEdit->document()->isModified()) { QMessageBox msg; msg.setWindowTitle("Unsaved Changes"); @@ -1004,6 +1008,7 @@ void LammpsGui::do_run(bool use_buffer) return; } + autoSave(); if (!use_buffer && ui->textEdit->document()->isModified()) { QMessageBox msg; msg.setWindowTitle("Unsaved Changes"); @@ -1231,6 +1236,23 @@ void LammpsGui::setDocver() } } +void LammpsGui::autoSave() +{ + // no need to auto-save, if the document has no name or is not modified. + QString fileName = current_file; + if (fileName.isEmpty()) return; + if (!ui->textEdit->document()->isModified()) return; + + // check preference + bool autosave = false; + QSettings settings; + settings.beginGroup("reformat"); + autosave = settings.value("autosave", false).toBool(); + settings.endGroup(); + + if (autosave) write_file(fileName); +} + void LammpsGui::about() { std::string version = "This is LAMMPS-GUI version " LAMMPS_GUI_VERSION; @@ -1505,6 +1527,13 @@ void LammpsGui::start_lammps() } } +bool LammpsGui::eventFilter(QObject *watched, QEvent *event) +{ + if (event->type() == QEvent::Close) { + autoSave(); + } + return QWidget::eventFilter(watched, event); +} // Local Variables: // c-basic-offset: 4 // End: diff --git a/tools/lammps-gui/lammpsgui.h b/tools/lammps-gui/lammpsgui.h index 77f0e60366..a575b0acc1 100644 --- a/tools/lammps-gui/lammpsgui.h +++ b/tools/lammps-gui/lammpsgui.h @@ -16,6 +16,7 @@ #include +#include #include #include #include @@ -70,6 +71,8 @@ protected: void start_lammps(); void run_done(); void setDocver(); + void autoSave(); + bool eventFilter(QObject *watched, QEvent *event) override; public slots: void quit(); diff --git a/tools/lammps-gui/preferences.cpp b/tools/lammps-gui/preferences.cpp index 3c3d27d97e..467d4f2b28 100644 --- a/tools/lammps-gui/preferences.cpp +++ b/tools/lammps-gui/preferences.cpp @@ -196,6 +196,8 @@ void Preferences::accept() if (box) settings->setValue("return", box->isChecked()); box = tabWidget->findChild("autoval"); if (box) settings->setValue("automatic", box->isChecked()); + box = tabWidget->findChild("savval"); + if (box) settings->setValue("autosave", box->isChecked()); settings->endGroup(); QDialog::accept(); @@ -536,29 +538,34 @@ EditorTab::EditorTab(QSettings *_settings, QWidget *parent) : QWidget(parent), s auto *namelbl = new QLabel("Name width:"); auto *retlbl = new QLabel("Reformat with 'Enter':"); auto *autolbl = new QLabel("Automatic completion:"); + auto *savlbl = new QLabel("Auto-save on 'Run' and 'Quit':"); auto *cmdval = new QSpinBox; auto *typeval = new QSpinBox; auto *idval = new QSpinBox; auto *nameval = new QSpinBox; auto *retval = new QCheckBox; auto *autoval = new QCheckBox; + auto *savval = new QCheckBox; + cmdval->setObjectName("cmdval"); cmdval->setRange(1, 32); cmdval->setValue(settings->value("command", "16").toInt()); - cmdval->setObjectName("cmdval"); + typeval->setObjectName("typeval"); typeval->setRange(1, 32); typeval->setValue(settings->value("type", "4").toInt()); - typeval->setObjectName("typeval"); + idval->setObjectName("idval"); idval->setRange(1, 32); idval->setValue(settings->value("id", "8").toInt()); - idval->setObjectName("idval"); + nameval->setObjectName("nameval"); nameval->setRange(1, 32); nameval->setValue(settings->value("name", "8").toInt()); - nameval->setObjectName("nameval"); - retval->setCheckState(settings->value("return", false).toBool() ? Qt::Checked : Qt::Unchecked); retval->setObjectName("retval"); + retval->setCheckState(settings->value("return", false).toBool() ? Qt::Checked : Qt::Unchecked); + autoval->setObjectName("autoval"); autoval->setCheckState(settings->value("automatic", true).toBool() ? Qt::Checked : Qt::Unchecked); - autoval->setObjectName("autoval"); + savval->setObjectName("savval"); + savval->setCheckState(settings->value("autosave", false).toBool() ? Qt::Checked + : Qt::Unchecked); settings->endGroup(); int i = 0; @@ -575,6 +582,8 @@ EditorTab::EditorTab(QSettings *_settings, QWidget *parent) : QWidget(parent), s grid->addWidget(retval, i++, 1, Qt::AlignVCenter); grid->addWidget(autolbl, i, 0, Qt::AlignTop); grid->addWidget(autoval, i++, 1, Qt::AlignVCenter); + grid->addWidget(savlbl, i, 0, Qt::AlignTop); + grid->addWidget(savval, i++, 1, Qt::AlignVCenter); grid->addItem(new QSpacerItem(100, 100, QSizePolicy::Minimum, QSizePolicy::Expanding), i, 0); grid->addItem(new QSpacerItem(100, 100, QSizePolicy::Minimum, QSizePolicy::Expanding), i, 1); From 6671e3b41086a5e5c9e613a9d1102cf710a2fe01 Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Sun, 4 Aug 2024 15:26:54 -0500 Subject: [PATCH 130/499] Fixed valgrind tests with 1 proc and typo in the config file --- tools/regression-tests/config_valgrind.yaml | 2 +- tools/regression-tests/run_tests.py | 45 ++++++++++++++++----- 2 files changed, 35 insertions(+), 12 deletions(-) diff --git a/tools/regression-tests/config_valgrind.yaml b/tools/regression-tests/config_valgrind.yaml index 2948897b71..e8a2a3a956 100644 --- a/tools/regression-tests/config_valgrind.yaml +++ b/tools/regression-tests/config_valgrind.yaml @@ -2,7 +2,7 @@ lmp_binary: "" nprocs: "1" args: "-cite none" - mpiexec: "mpirun valgrind --leak-check=full --show-leak-kinds=all --track-origin=yes" + mpiexec: "mpirun valgrind --leak-check=full --show-leak-kinds=all --track-origins=yes" mpiexec_numproc_flag: "-np" tolerance: PotEng: diff --git a/tools/regression-tests/run_tests.py b/tools/regression-tests/run_tests.py index 654d570b84..d14b6dfc7f 100644 --- a/tools/regression-tests/run_tests.py +++ b/tools/regression-tests/run_tests.py @@ -224,7 +224,7 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file logger.info(str_t) print(str_t) - # check if a log file exists in the current folder: log.DDMMMYY.basename.[nprocs] + # check if a reference log file exists in the current folder: log.DDMMMYY.basename.[nprocs] basename = input_test.replace('in.','') logfile_exist = False @@ -243,16 +243,25 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file if fnmatch.fnmatch(file, pattern): p = file.rsplit('.', 1) if p[1].isnumeric(): - if max_np < int(p[1]): - max_np = int(p[1]) - logfile_exist = True - thermo_ref_file = file + if 'valgrind' in config['mpiexec']: + if int(p[1]) == 1: + max_np = int(p[1]) + logfile_exist = True + thermo_ref_file = file + break + else: + if max_np < int(p[1]): + max_np = int(p[1]) + logfile_exist = True + thermo_ref_file = file + + nprocs = max_np # if the maximum number of procs is different from the value in the configuration file # then override the setting for this input script saved_nprocs = config['nprocs'] if max_np != int(config['nprocs']): - config['nprocs'] = "str(max_np)" + config['nprocs'] = str(max_np) # if valgrind is used for mem check, the run command will be # mpirun valgrind --leak-check=full --show-leak-kinds=all --track-origin=yes /path/to/lmp_binary -in in.txt @@ -260,6 +269,7 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file if 'valgrind' in config['mpiexec']: config['nprocs'] = "" config['mpiexec_numproc_flag'] = "" + nprocs = 1 result = TestResult(name=input, output="", time="", status="passed") @@ -279,6 +289,10 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file num_error = num_error + 1 test_id = test_id + 1 continue + else: + # save a copy of the log file + cmd_str = f"cp log.lammps log.{basename}.{nprocs}" + p = subprocess.run(cmd_str, shell=True, text=True, capture_output=True) # check if the output contains ERROR if "ERROR" in output: @@ -309,11 +323,20 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file thermo = extract_data_to_yaml("log.lammps") num_runs = len(thermo) - # the run completed normally but log.lammps is not friendly for parsing into YAML format + # the run completed normally but log.lammps may not be friendly for parsing into YAML format if num_runs == 0: logger.info(f" The run terminated with {input_test} gives the following output:") logger.info(f" {output}") - result.status = "completed, error parsing log.lammps into YAML" + + msg = "completed" + if 'valgrind' in config['mpiexec']: + if "All heap blocks were free" in error: + msg += ", no memory leak" + else: + msg += ", memory leaks detected" + num_memleak = num_memleak + 1 + + result.status = msg + ", error parsing log.lammps into YAML" results.append(result) progress.write(f"{input}: {{ folder: {input_folder}, status: \"{result.status}\" }}\n") progress.close() @@ -322,15 +345,15 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file test_id = test_id + 1 continue - # At this point, the run completed without trivial errors + # At this point, the run completed without trivial errors, proceed with numerical checks # check if there is a reference log file for this input if logfile_exist: thermo_ref = extract_data_to_yaml(thermo_ref_file) if thermo_ref: num_runs_ref = len(thermo_ref) else: - logger.info(f" ERROR: Error parsing {thermo_ref_file}.") - result.status = "skipped numerical checks due to parsing the log file" + logger.info(f" ERROR: Error parsing the reference log file {thermo_ref_file}.") + result.status = "skipped numerical checks due to parsing the reference log file" results.append(result) progress.write(f"{input}: {{ folder: {input_folder}, status: \"completed, numerical checks skipped, unsupported log file format\" }}\n") progress.close() From fbc505c7c6211e0b10c38531ca50e439fa10a9c7 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 4 Aug 2024 17:51:34 -0400 Subject: [PATCH 131/499] add shininess toggle button to image viewer, move buttons to second line on top --- tools/lammps-gui/imageviewer.cpp | 98 ++++++++++++++++++++++---------- tools/lammps-gui/imageviewer.h | 3 +- tools/lammps-gui/lammpsgui.qrc | 1 + 3 files changed, 70 insertions(+), 32 deletions(-) diff --git a/tools/lammps-gui/imageviewer.cpp b/tools/lammps-gui/imageviewer.cpp index af7e22128a..4841d651d0 100644 --- a/tools/lammps-gui/imageviewer.cpp +++ b/tools/lammps-gui/imageviewer.cpp @@ -23,7 +23,9 @@ #include #include #include +#include #include +#include #include #include #include @@ -150,9 +152,11 @@ ImageViewer::ImageViewer(const QString &fileName, LammpsWrapper *_lammps, QWidge QSettings settings; - vdwfactor = 0.5; - auto pix = QPixmap(":/icons/emblem-photos.png"); + vdwfactor = 0.5; + shinyfactor = 0.6; + auto pix = QPixmap(":/icons/emblem-photos.png"); xcenter = ycenter = zcenter = 0.5; + auto bsize = QFontMetrics(QApplication::font()).size(Qt::TextSingleLine, "Height: 200"); auto *renderstatus = new QLabel(QString()); renderstatus->setPixmap(pix.scaled(22, 22, Qt::KeepAspectRatio)); @@ -166,19 +170,23 @@ ImageViewer::ImageViewer(const QString &fileName, LammpsWrapper *_lammps, QWidge xval->setValue(settings.value("xsize", "800").toInt()); xval->setObjectName("xsize"); xval->setToolTip("Set rendered image width"); + xval->setMinimumSize(bsize); auto *yval = new QSpinBox; yval->setRange(100, 10000); yval->setStepType(QAbstractSpinBox::AdaptiveDecimalStepType); yval->setValue(settings.value("ysize", "600").toInt()); yval->setObjectName("ysize"); yval->setToolTip("Set rendered image height"); + yval->setMinimumSize(bsize); settings.endGroup(); connect(xval, &QAbstractSpinBox::editingFinished, this, &ImageViewer::edit_size); connect(yval, &QAbstractSpinBox::editingFinished, this, &ImageViewer::edit_size); // workaround for incorrect highlight bug on macOS - auto *dummy = new QPushButton(QIcon(), ""); - dummy->hide(); + auto *dummy1 = new QPushButton(QIcon(), ""); + dummy1->hide(); + auto *dummy2 = new QPushButton(QIcon(), ""); + dummy2->hide(); auto *dossao = new QPushButton(QIcon(":/icons/hd-img.png"), ""); dossao->setCheckable(true); @@ -188,6 +196,10 @@ ImageViewer::ImageViewer(const QString &fileName, LammpsWrapper *_lammps, QWidge doanti->setCheckable(true); doanti->setToolTip("Toggle anti-aliasing"); doanti->setObjectName("antialias"); + auto *doshiny = new QPushButton(QIcon(":/icons/image-shiny.png"), ""); + doshiny->setCheckable(true); + doshiny->setToolTip("Toggle shininess"); + doshiny->setObjectName("shiny"); auto *dovdw = new QPushButton(QIcon(":/icons/vdw-style.png"), ""); dovdw->setCheckable(true); dovdw->setToolTip("Toggle VDW style representation"); @@ -229,32 +241,41 @@ ImageViewer::ImageViewer(const QString &fileName, LammpsWrapper *_lammps, QWidge combo->addItem(gname); } - auto *menuLayout = new QHBoxLayout; + auto *menuLayout = new QHBoxLayout; + auto *buttonLayout = new QHBoxLayout; + auto *topLayout = new QVBoxLayout; + topLayout->addLayout(menuLayout); + topLayout->addLayout(buttonLayout); + menuLayout->addWidget(menuBar); menuLayout->addWidget(renderstatus); menuLayout->addWidget(new QLabel(" Width: ")); menuLayout->addWidget(xval); menuLayout->addWidget(new QLabel(" Height: ")); menuLayout->addWidget(yval); - menuLayout->addWidget(dummy); - menuLayout->addWidget(dossao); - menuLayout->addWidget(doanti); - menuLayout->addWidget(dovdw); - menuLayout->addWidget(dobox); - menuLayout->addWidget(doaxes); - menuLayout->addWidget(zoomin); - menuLayout->addWidget(zoomout); - menuLayout->addWidget(rotleft); - menuLayout->addWidget(rotright); - menuLayout->addWidget(rotup); - menuLayout->addWidget(rotdown); - menuLayout->addWidget(recenter); - menuLayout->addWidget(reset); + menuLayout->addWidget(dummy1); menuLayout->addWidget(new QLabel(" Group: ")); menuLayout->addWidget(combo); + buttonLayout->addWidget(dummy2); + buttonLayout->addWidget(dossao); + buttonLayout->addWidget(doanti); + buttonLayout->addWidget(doshiny); + buttonLayout->addWidget(dovdw); + buttonLayout->addWidget(dobox); + buttonLayout->addWidget(doaxes); + buttonLayout->addWidget(zoomin); + buttonLayout->addWidget(zoomout); + buttonLayout->addWidget(rotleft); + buttonLayout->addWidget(rotright); + buttonLayout->addWidget(rotup); + buttonLayout->addWidget(rotdown); + buttonLayout->addWidget(recenter); + buttonLayout->addWidget(reset); + buttonLayout->addStretch(1); connect(dossao, &QPushButton::released, this, &ImageViewer::toggle_ssao); connect(doanti, &QPushButton::released, this, &ImageViewer::toggle_anti); + connect(doshiny, &QPushButton::released, this, &ImageViewer::toggle_shiny); connect(dovdw, &QPushButton::released, this, &ImageViewer::toggle_vdw); connect(dobox, &QPushButton::released, this, &ImageViewer::toggle_box); connect(doaxes, &QPushButton::released, this, &ImageViewer::toggle_axes); @@ -268,7 +289,7 @@ ImageViewer::ImageViewer(const QString &fileName, LammpsWrapper *_lammps, QWidge connect(reset, &QPushButton::released, this, &ImageViewer::reset_view); connect(combo, SIGNAL(currentIndexChanged(int)), this, SLOT(change_group(int))); - mainLayout->addLayout(menuLayout); + mainLayout->addLayout(topLayout); mainLayout->addWidget(scrollArea); setWindowIcon(QIcon(":/icons/lammps-icon-128x128.png")); setWindowTitle(QString("LAMMPS-GUI - Image Viewer - ") + QFileInfo(fileName).fileName()); @@ -278,6 +299,7 @@ ImageViewer::ImageViewer(const QString &fileName, LammpsWrapper *_lammps, QWidge // layout has not yet be established, so we need to fix up some pushbutton // properties directly since lookup in reset_view() will have failed dobox->setChecked(showbox); + doshiny->setChecked(shinyfactor > 0.4); dovdw->setChecked(vdwfactor > 1.0); dovdw->setEnabled(useelements || usediameter || usesigma); doaxes->setChecked(showaxes); @@ -296,16 +318,17 @@ void ImageViewer::reset_view() { QSettings settings; settings.beginGroup("snapshot"); - xsize = settings.value("xsize", "800").toInt(); - ysize = settings.value("ysize", "600").toInt(); - zoom = settings.value("zoom", 1.0).toDouble(); - hrot = settings.value("hrot", 60).toInt(); - vrot = settings.value("vrot", 30).toInt(); - vdwfactor = settings.value("vdwstyle", false).toBool() ? 1.6 : 0.5; - showbox = settings.value("box", true).toBool(); - showaxes = settings.value("axes", false).toBool(); - usessao = settings.value("ssao", false).toBool(); - antialias = settings.value("antialias", false).toBool(); + xsize = settings.value("xsize", "800").toInt(); + ysize = settings.value("ysize", "600").toInt(); + zoom = settings.value("zoom", 1.0).toDouble(); + hrot = settings.value("hrot", 60).toInt(); + vrot = settings.value("vrot", 30).toInt(); + shinyfactor = settings.value("shinystyle", true).toBool() ? 0.6 : 0.2; + vdwfactor = settings.value("vdwstyle", false).toBool() ? 1.6 : 0.5; + showbox = settings.value("box", true).toBool(); + showaxes = settings.value("axes", false).toBool(); + usessao = settings.value("ssao", false).toBool(); + antialias = settings.value("antialias", false).toBool(); xcenter = ycenter = zcenter = 0.5; settings.endGroup(); @@ -320,6 +343,8 @@ void ImageViewer::reset_view() if (button) button->setChecked(usessao); button = findChild("antialias"); if (button) button->setChecked(antialias); + button = findChild("shiny"); + if (button) button->setChecked(shinyfactor > 0.4); button = findChild("vdw"); if (button) button->setChecked(vdwfactor > 1.0); button = findChild("box"); @@ -358,6 +383,17 @@ void ImageViewer::toggle_anti() createImage(); } +void ImageViewer::toggle_shiny() +{ + auto *button = qobject_cast(sender()); + if (shinyfactor > 0.4) + shinyfactor = 0.2; + else + shinyfactor = 0.6; + button->setChecked(shinyfactor > 0.4); + createImage(); +} + void ImageViewer::toggle_vdw() { auto *button = qobject_cast(sender()); @@ -541,7 +577,7 @@ void ImageViewer::createImage() dumpcmd += blank + settings.value("diameter", "type").toString(); dumpcmd += QString(" size %1 %2").arg(xsize).arg(ysize); dumpcmd += QString(" zoom %1").arg(zoom); - dumpcmd += " shiny 0.5 "; + dumpcmd += QString(" shiny %1 ").arg(shinyfactor); dumpcmd += QString(" fsaa %1").arg(antialias ? "yes" : "no"); if (nbondtypes > 0) { if (vdwfactor > 1.0) diff --git a/tools/lammps-gui/imageviewer.h b/tools/lammps-gui/imageviewer.h index f9b935640e..94632bde89 100644 --- a/tools/lammps-gui/imageviewer.h +++ b/tools/lammps-gui/imageviewer.h @@ -46,6 +46,7 @@ private slots: void reset_view(); void toggle_ssao(); void toggle_anti(); + void toggle_shiny(); void toggle_vdw(); void toggle_box(); void toggle_axes(); @@ -90,7 +91,7 @@ private: QString last_dump_cmd; int xsize, ysize; int hrot, vrot; - double zoom, vdwfactor; + double zoom, vdwfactor, shinyfactor; double xcenter, ycenter, zcenter; bool showbox, showaxes, antialias, usessao, useelements, usediameter, usesigma; }; diff --git a/tools/lammps-gui/lammpsgui.qrc b/tools/lammps-gui/lammpsgui.qrc index eb7c1fbc19..510d86689f 100644 --- a/tools/lammps-gui/lammpsgui.qrc +++ b/tools/lammps-gui/lammpsgui.qrc @@ -42,6 +42,7 @@ icons/help-browser.png icons/help-faq.png icons/help-tutorial.png + icons/image-shiny.png icons/image-x-generic.png icons/media-playback-start-2.png icons/media-playlist-repeat.png From fd8a5d3e88c32bd546b73f3645d646beb04bb9c1 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 4 Aug 2024 18:25:46 -0400 Subject: [PATCH 132/499] make default choice of image shininess selectable in preferences --- tools/lammps-gui/preferences.cpp | 8 ++++++++ 1 file changed, 8 insertions(+) diff --git a/tools/lammps-gui/preferences.cpp b/tools/lammps-gui/preferences.cpp index 467d4f2b28..015137e710 100644 --- a/tools/lammps-gui/preferences.cpp +++ b/tools/lammps-gui/preferences.cpp @@ -137,6 +137,8 @@ void Preferences::accept() if (box) settings->setValue("antialias", box->isChecked()); box = tabWidget->findChild("ssao"); if (box) settings->setValue("ssao", box->isChecked()); + box = tabWidget->findChild("shiny"); + if (box) settings->setValue("shinystyle", box->isChecked()); box = tabWidget->findChild("box"); if (box) settings->setValue("box", box->isChecked()); box = tabWidget->findChild("axes"); @@ -446,6 +448,7 @@ SnapshotTab::SnapshotTab(QSettings *_settings, QWidget *parent) : auto *zoom = new QLabel("Zoom factor:"); auto *anti = new QLabel("Antialias:"); auto *ssao = new QLabel("HQ Image mode:"); + auto *shiny = new QLabel("Shiny Image mode:"); auto *bbox = new QLabel("Show Box:"); auto *axes = new QLabel("Show Axes:"); auto *vdw = new QLabel("VDW Style:"); @@ -457,6 +460,7 @@ SnapshotTab::SnapshotTab(QSettings *_settings, QWidget *parent) : auto *zval = new QLineEdit(settings->value("zoom", "1.0").toString()); auto *aval = new QCheckBox; auto *sval = new QCheckBox; + auto *hval = new QCheckBox; auto *bval = new QCheckBox; auto *eval = new QCheckBox; auto *vval = new QCheckBox; @@ -464,6 +468,8 @@ SnapshotTab::SnapshotTab(QSettings *_settings, QWidget *parent) : sval->setObjectName("ssao"); aval->setCheckState(settings->value("antialias", false).toBool() ? Qt::Checked : Qt::Unchecked); aval->setObjectName("anti"); + hval->setCheckState(settings->value("shinystyle", true).toBool() ? Qt::Checked : Qt::Unchecked); + hval->setObjectName("shiny"); bval->setCheckState(settings->value("box", true).toBool() ? Qt::Checked : Qt::Unchecked); bval->setObjectName("box"); eval->setCheckState(settings->value("axes", false).toBool() ? Qt::Checked : Qt::Unchecked); @@ -510,6 +516,8 @@ SnapshotTab::SnapshotTab(QSettings *_settings, QWidget *parent) : grid->addWidget(aval, i++, 1, Qt::AlignTop); grid->addWidget(ssao, i, 0, Qt::AlignTop); grid->addWidget(sval, i++, 1, Qt::AlignVCenter); + grid->addWidget(shiny, i, 0, Qt::AlignTop); + grid->addWidget(hval, i++, 1, Qt::AlignVCenter); grid->addWidget(bbox, i, 0, Qt::AlignTop); grid->addWidget(bval, i++, 1, Qt::AlignVCenter); grid->addWidget(axes, i, 0, Qt::AlignTop); From 66621a99fd8df53e4f5c0958191df406848145f0 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 4 Aug 2024 18:48:35 -0400 Subject: [PATCH 133/499] update docs for LAMMPS-GUI to include recent additions --- doc/src/Howto_lammps_gui.rst | 67 +++++++++++++++-------- doc/src/JPG/lammps-gui-image.png | Bin 148489 -> 117460 bytes doc/src/JPG/lammps-gui-prefs-accel.png | Bin 38261 -> 33733 bytes doc/src/JPG/lammps-gui-prefs-editor.png | Bin 45027 -> 41615 bytes doc/src/JPG/lammps-gui-prefs-general.png | Bin 82533 -> 61270 bytes doc/src/JPG/lammps-gui-prefs-image.png | Bin 51660 -> 47477 bytes 6 files changed, 44 insertions(+), 23 deletions(-) diff --git a/doc/src/Howto_lammps_gui.rst b/doc/src/Howto_lammps_gui.rst index a408272ae9..85f0210f99 100644 --- a/doc/src/Howto_lammps_gui.rst +++ b/doc/src/Howto_lammps_gui.rst @@ -416,10 +416,16 @@ Otherwise the default sequence of colors of the :doc:`dump image ` command is assigned to the different atom types and the diameters are all the same. -.. image:: JPG/lammps-gui-image.png +.. figure:: JPG/lammps-gui-image.png :align: center :scale: 50% + Visualization of LAMMPS "peptide" example + +.. versionchanged:: 1.6 + + Buttons for toggling shininess and re-centering were added. + The default image size, some default image quality settings, the view style and some colors can be changed in the ``Preferences`` dialog window. From the image viewer window further adjustments can be made: @@ -458,6 +464,12 @@ Paste (`Ctrl-V`), Undo (`Ctrl-Z`), Redo (`Ctrl-Shift-Z`), Select All dialog will pop up asking whether to cancel the exit operation, or to save or not save the buffer contents to a file. +.. versionadded:: 1.6 + +The editor has an auto-save mode that can be enabled or disabled in the +``Preferences`` dialog. In auto-save mode, the editor buffer is +automatically saved before running LAMMPS or before exiting LAMMPS-GUI. + Context Specific Word Completion ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ @@ -713,13 +725,15 @@ General Settings: log) of the application can be set. - *Select Text Font:* Opens a font selection dialog where the type and size for the text editor and log font of the application can be set. -- *GUI update interval:* Allows to set the time interval between GUI - and data updates during a LAMMPS run in milliseconds. The default is - to update the GUI every 10 milliseconds. This is good for most cases. - For LAMMPS runs that run *very* fast, however, data may be missed and - through lowering this interval, this can be corrected. However, this - will make the GUI use more resources, which may be a problem on some - computers with slower CPUs and a small number of CPU cores. This +- *GUI update interval:* Allows to set the time interval between GUI and + data updates during a LAMMPS run in milliseconds. The default is to + update the GUI every 10 milliseconds. This is good for many cases. + Set this to 100 milliseconds or more if LAMMPS-GUI consumes too many + resources during a run. For LAMMPS runs that run *very* fast (for + example in tutorial examples), however, data may be missed and through + lowering this interval, this can be corrected. However, this will + make the GUI use more resources, which may be a problem on some + computers with slower CPUs and a small number of CPU cores. This setting may be changed to a value between 1 and 1000 milliseconds. Accelerators: @@ -736,18 +750,23 @@ Snapshot Image: ^^^^^^^^^^^^^^^ This tab allows setting defaults for the snapshot images displayed in -the ``Image Viewer`` window, such as its dimensions and the zoom -factor applied. The *Antialias* switch will render images with twice -the number of pixels for width and height and then smoothly scale the -image back to the requested size. This produces higher quality images -with smoother edges at the expense of requiring more CPU time to -render the image. The *HQ Image mode* option turns on screen space -ambient occlusion (SSAO) mode when rendering images. This is also -more time consuming, but produces a more 'spatial' representation of -the system shading of atoms by their depth. The *VDW Style* checkbox -selects whether atoms are represented by space filling spheres when -checked or by smaller spheres and sticks. Finally there are a couple -of drop down lists to select the background and box colors. +the ``Image Viewer`` window, such as its dimensions and the zoom factor +applied. The *Antialias* switch will render images with twice the +number of pixels for width and height and then smoothly scale the image +back to the requested size. This produces higher quality images with +smoother edges at the expense of requiring more CPU time to render the +image. The *HQ Image mode* option turns on screen space ambient +occlusion (SSAO) mode when rendering images. This is also more time +consuming, but produces a more 'spatial' representation of the system +shading of atoms by their depth. The *Shiny Image mode* option will +render objects with a shiny surface when enabled. Otherwise the +surfaces will be matted. The *Show Box* option selects whether the +system box is drawn as a colored set of sticks. Similarly, the *Show +Axes* option selects whether a representation of the three system axes +will be drawn as colored sticks. The *VDW Style* checkbox selects +whether atoms are represented by space filling spheres when checked or +by smaller spheres and sticks. Finally there are a couple of drop down +lists to select the background and box colors. Editor Settings: ^^^^^^^^^^^^^^^^ @@ -758,9 +777,11 @@ ranges, IDs (e.g. for fixes), and names (e.g. for groups). 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++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/dump_image.cpp b/src/dump_image.cpp index ed4fc8dff4..bf55a2959a 100644 --- a/src/dump_image.cpp +++ b/src/dump_image.cpp @@ -1536,7 +1536,7 @@ int DumpImage::modify_param(int narg, char **arg) if (strcmp(arg[0],"acolor") == 0) { if (narg < 3) error->all(FLERR,"Illegal dump_modify command"); int nlo,nhi; - utils::bounds(FLERR,arg[1],1,atom->ntypes,nlo,nhi,error); + utils::bounds_typelabel(FLERR,arg[1],1,atom->ntypes,nlo,nhi,lmp,Atom::ATOM); // get list of colors // assign colors in round-robin fashion to types @@ -1557,7 +1557,7 @@ int DumpImage::modify_param(int narg, char **arg) if (strcmp(arg[0],"adiam") == 0) { if (narg < 3) error->all(FLERR,"Illegal dump_modify command"); int nlo,nhi; - utils::bounds(FLERR,arg[1],1,atom->ntypes,nlo,nhi,error); + utils::bounds_typelabel(FLERR,arg[1],1,atom->ntypes,nlo,nhi,lmp,Atom::ATOM); double diam = utils::numeric(FLERR,arg[2],false,lmp); if (diam <= 0.0) error->all(FLERR,"Illegal dump_modify command"); for (int i = nlo; i <= nhi; i++) diamtype[i] = diam; From a0f4da37e91c9b66d10a902932827bda40558ea7 Mon Sep 17 00:00:00 2001 From: Jacob Gissinger Date: Sun, 4 Aug 2024 19:09:18 -0400 Subject: [PATCH 136/499] docs for type label support --- doc/src/dump_image.rst | 33 +++++++++++++++++---------------- 1 file changed, 17 insertions(+), 16 deletions(-) diff --git a/doc/src/dump_image.rst b/doc/src/dump_image.rst index 3102caaa97..ca11835e8b 100644 --- a/doc/src/dump_image.rst +++ b/doc/src/dump_image.rst @@ -111,10 +111,10 @@ Syntax .. parsed-literal:: *acolor* args = type color - type = atom type or range of types (see below) + type = atom type (numeric or type label) or range of numeric types (see below) color = name of color or color1/color2/... *adiam* args = type diam - type = atom type or range of types (see below) + type = atom type (numeric or type label) or range of numeric types (see below) diam = diameter of atoms of that type (distance units) *amap* args = lo hi style delta N entry1 entry2 ... entryN lo = number or *min* = lower bound of range of color map @@ -739,15 +739,15 @@ The *acolor* keyword can be used with the dump image command, when its atom color setting is *type*, to set the color that atoms of each type will be drawn in the image. -The specified *type* should be an integer from 1 to Ntypes = the -number of atom types. A wildcard asterisk can be used in place of or -in conjunction with the *type* argument to specify a range of atom -types. This takes the form "\*" or "\*n" or "n\*" or "m\*n". If N = -the number of atom types, then an asterisk with no numeric values -means all types from 1 to N. A leading asterisk means all types from -1 to n (inclusive). A trailing asterisk means all types from n to N -(inclusive). A middle asterisk means all types from m to n -(inclusive). +The specified *type* should be a type label or integer from 1 to Ntypes += the number of atom types. For numeric types, a wildcard asterisk can +be used in place of or in conjunction with the *type* argument to +specify a range of atom types. This takes the form "\*" or "\*n" or +"n\*" or "m\*n". If N = the number of atom types, then an asterisk with +no numeric values means all types from 1 to N. A leading asterisk +means all types from 1 to n (inclusive). A trailing asterisk means all +types from n to N (inclusive). A middle asterisk means all types from +m to n (inclusive). The specified *color* can be a single color which is any of the 140 pre-defined colors (see below) or a color name defined by the @@ -761,11 +761,12 @@ fashion to each of the specified atom types. The *adiam* keyword can be used with the dump image command, when its atom diameter setting is *type*, to set the size that atoms of each -type will be drawn in the image. The specified *type* should be an -integer from 1 to Ntypes. As with the *acolor* keyword, a wildcard -asterisk can be used as part of the *type* argument to specify a range -of atom types. The specified *diam* is the size in whatever distance -:doc:`units ` the input script is using, e.g. Angstroms. +type will be drawn in the image. The specified *type* should be a type +label or integer from 1 to Ntypes. As with the *acolor* keyword, a +wildcard asterisk can be used as part of the *type* argument to specify +a range of numeric atom types. The specified *diam* is the size in +whatever distance :doc:`units ` the input script is using, e.g. +Angstroms. ---------- From f20aa6271cd0b1e47c99e50acfd88bace9dbf404 Mon Sep 17 00:00:00 2001 From: Jacob Gissinger Date: Sun, 4 Aug 2024 19:35:02 -0400 Subject: [PATCH 137/499] also support bcolor, bdiam (type label support) --- doc/src/dump_image.rst | 31 ++++++++++++++++--------------- src/dump_image.cpp | 4 ++-- 2 files changed, 18 insertions(+), 17 deletions(-) diff --git a/doc/src/dump_image.rst b/doc/src/dump_image.rst index ca11835e8b..3ffd1b9b19 100644 --- a/doc/src/dump_image.rst +++ b/doc/src/dump_image.rst @@ -139,10 +139,10 @@ Syntax *backcolor* arg = color color = name of color for background *bcolor* args = type color - type = bond type or range of types (see below) + type = bond type (numeric or type label) or range of numeric types (see below) color = name of color or color1/color2/... *bdiam* args = type diam - type = bond type or range of types (see below) + type = bond type (numeric or type label) or range of numeric types (see below) diam = diameter of bonds of that type (distance units) *bitrate* arg = rate rate = target bitrate for movie in kbps @@ -909,14 +909,15 @@ The *bcolor* keyword can be used with the dump image command, with its *bond* keyword, when its color setting is *type*, to set the color that bonds of each type will be drawn in the image. -The specified *type* should be an integer from 1 to :math:`N`, where :math:`N` -is the number of bond types. A wildcard asterisk can be used in place of or -in conjunction with the *type* argument to specify a range of bond -types. This takes the form "\*" or "\*n" or "m\*" or "m\*n". If :math:`N` -is the number of bond types, then an asterisk with no numerical values -means all types from 1 to :math:`N`. A leading asterisk means all types from -1 to n (inclusive). A trailing asterisk means all types from m to :math:`N` -(inclusive). A middle asterisk means all types from m to n +The specified *type* should be a type label or integer from 1 to +:math:`N`, where :math:`N` is the number of bond types. For numeric +types, a wildcard asterisk can be used in place of or in conjunction +with the *type* argument to specify a range of bond types. This takes +the form "\*" or "\*n" or "m\*" or "m\*n". If :math:`N` is the number +of bond types, then an asterisk with no numerical values means all +types from 1 to :math:`N`. A leading asterisk means all types from 1 +to n (inclusive). A trailing asterisk means all types from m to +:math:`N` (inclusive). A middle asterisk means all types from m to n (inclusive). The specified *color* can be a single color which is any of the 140 @@ -932,11 +933,11 @@ of the specified bond types. The *bdiam* keyword can be used with the dump image command, with its *bond* keyword, when its *diam* setting is *type*, to set the diameter that bonds of each type will be drawn in the image. The specified -*type* should be an integer from 1 to Nbondtypes. As with the -*bcolor* keyword, a wildcard asterisk can be used as part of the -*type* argument to specify a range of bond types. The specified -*diam* is the size in whatever distance :doc:`units ` you are -using (e.g., Angstroms). +*type* should be a type label or integer from 1 to Nbondtypes. As with +the *bcolor* keyword, a wildcard asterisk can be used as part of the +*type* argument to specify a range of numeric bond types. The +specified *diam* is the size in whatever distance :doc:`units ` +you are using (e.g., Angstroms). ---------- diff --git a/src/dump_image.cpp b/src/dump_image.cpp index bf55a2959a..03ae914682 100644 --- a/src/dump_image.cpp +++ b/src/dump_image.cpp @@ -1588,7 +1588,7 @@ int DumpImage::modify_param(int narg, char **arg) if (atom->nbondtypes == 0) error->all(FLERR,"Dump modify bcolor not allowed with no bond types"); int nlo,nhi; - utils::bounds(FLERR,arg[1],1,atom->nbondtypes,nlo,nhi,error); + utils::bounds_typelabel(FLERR,arg[1],1,atom->nbondtypes,nlo,nhi,lmp,Atom::BOND); // process list of ncount colornames separated by '/' // assign colors in round-robin fashion to bond types @@ -1611,7 +1611,7 @@ int DumpImage::modify_param(int narg, char **arg) if (atom->nbondtypes == 0) error->all(FLERR,"Dump modify bdiam not allowed with no bond types"); int nlo,nhi; - utils::bounds(FLERR,arg[1],1,atom->nbondtypes,nlo,nhi,error); + utils::bounds_typelabel(FLERR,arg[1],1,atom->nbondtypes,nlo,nhi,lmp,Atom::BOND); double diam = utils::numeric(FLERR,arg[2],false,lmp); if (diam <= 0.0) error->all(FLERR,"Illegal dump_modify command"); for (int i = nlo; i <= nhi; i++) bdiamtype[i] = diam; From 52416afd95b8dc72dc15f355ba994fb309e433b7 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 5 Aug 2024 08:55:20 -0400 Subject: [PATCH 138/499] remove comment --- src/MOLECULE/fix_cmap.cpp | 1 - 1 file changed, 1 deletion(-) diff --git a/src/MOLECULE/fix_cmap.cpp b/src/MOLECULE/fix_cmap.cpp index bc220da30e..631dfe7b4b 100644 --- a/src/MOLECULE/fix_cmap.cpp +++ b/src/MOLECULE/fix_cmap.cpp @@ -593,7 +593,6 @@ void FixCMAP::post_force(int vflag) vcmap[5] = (vb12y*f1[2])+(vb32y*f3[2])+((vb43y+vb32y)*f4[2])+ ((vb54y+vb43y+vb32y)*f5[2]); ev_tally(nlist,list,5.0,E,vcmap); - //ev_tally(5,list,nlocal,newton_bond,E,vcmap); } } } From 4b50356aa841180bd3300fd631dc4c9d6143b656 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 5 Aug 2024 08:55:34 -0400 Subject: [PATCH 139/499] step LAMMPS-GUI version number --- tools/lammps-gui/CMakeLists.txt | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/tools/lammps-gui/CMakeLists.txt b/tools/lammps-gui/CMakeLists.txt index 92cdb39afd..122aaad5e7 100644 --- a/tools/lammps-gui/CMakeLists.txt +++ b/tools/lammps-gui/CMakeLists.txt @@ -1,6 +1,6 @@ cmake_minimum_required(VERSION 3.16) -project(lammps-gui VERSION 1.6.6 LANGUAGES CXX) +project(lammps-gui VERSION 1.6.7 LANGUAGES CXX) set(CMAKE_AUTOUIC ON) set(CMAKE_AUTOMOC ON) From b094113e7a319af882642a85307b1f1d48b4167d Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 5 Aug 2024 08:58:31 -0400 Subject: [PATCH 140/499] update TODO list --- tools/lammps-gui/TODO.md | 4 ++++ 1 file changed, 4 insertions(+) diff --git a/tools/lammps-gui/TODO.md b/tools/lammps-gui/TODO.md index 40788f0e8e..07155cbbd6 100644 --- a/tools/lammps-gui/TODO.md +++ b/tools/lammps-gui/TODO.md @@ -5,6 +5,10 @@ LAMMPS-GUI TODO list: - figure out how widgets can be resized to fraction of available screen size. - figure out stacking order of frames and whether it can be more flexible - figure out how to avoid corrupted cached thermo data while reading it. +- add an "Inspect restart file" feature that will execute "read_restart" do a "run 0" + and then launch the image viewer. also we can capture the output from the info command + and use "write_data" and view the data file as well. + ideally, this would be done without having to drop the existing buffer in the editor. - implement a timed "Auto-Save" feature that saves after some idle time. set timeout in Editor preferences. - bundle or download? LAMMPS tutorial input files - add a "Colors" menu to the image viewer to adjust color settings for the From 54a5d5e6059882ad735b3f9ae90d46fd348164d2 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 5 Aug 2024 14:23:54 -0400 Subject: [PATCH 141/499] improve flatpak building so it sets up the required repo automatically as well --- tools/lammps-gui/CMakeLists.txt | 15 ++++++++++----- 1 file changed, 10 insertions(+), 5 deletions(-) diff --git a/tools/lammps-gui/CMakeLists.txt b/tools/lammps-gui/CMakeLists.txt index 122aaad5e7..4c53c2f4c3 100644 --- a/tools/lammps-gui/CMakeLists.txt +++ b/tools/lammps-gui/CMakeLists.txt @@ -204,14 +204,19 @@ find_program(FLATPAK_BUILDER flatpak-builder DOC "Path to flatpak-builder comman if(FLATPAK_COMMAND AND FLATPAK_BUILDER) file(STRINGS ${LAMMPS_DIR}/src/version.h line REGEX LAMMPS_VERSION) string(REGEX REPLACE "#define LAMMPS_VERSION \"([0-9]+) ([A-Za-z][A-Za-z][A-Za-z])[A-Za-z]* ([0-9]+)\"" - "\\1\\2\\3" LAMMPS_RELEASE "${line}") + "\\1\\2\\3" LAMMPS_RELEASE "${line}") + set(FLATPAK_BUNDLE "LAMMPS_GUI-Linux-amd64-${LAMMPS_RELEASE}.flatpak") add_custom_target(flatpak - COMMAND ${FLATPAK_BUILDER} --force-clean --verbose --ccache --repo=repo --user --default-branch=${LAMMPS_RELEASE} - --install-deps-from=flathub flatpak-build ${LAMMPS_DIR}/tools/lammps-gui/org.lammps.lammps-gui.yml + COMMAND ${FLATPAK_COMMAND} --user remote-add --if-not-exists flathub https://dl.flathub.org/repo/flathub.flatpakrepo + COMMAND ${FLATPAK_BUILDER} --force-clean --verbose --repo=${CMAKE_CURRENT_BINARY_DIR}/flatpak-repo + --install-deps-from=flathub --state-dir=${CMAKE_CURRENT_BINARY_DIR} + --user --ccache --default-branch=${LAMMPS_RELEASE} + flatpak-build ${LAMMPS_DIR}/tools/lammps-gui/org.lammps.lammps-gui.yml COMMAND ${FLATPAK_COMMAND} build-bundle --runtime-repo=https://flathub.org/repo/flathub.flatpakrepo --verbose - repo LAMMPS_GUI-Linux-amd64.flatpak org.lammps.lammps-gui ${LAMMPS_RELEASE} + ${CMAKE_CURRENT_BINARY_DIR}/flatpak-repo + ${FLATPAK_BUNDLE} org.lammps.lammps-gui ${LAMMPS_RELEASE} COMMENT "Create Flatpak bundle file of LAMMPS-GUI and LAMMPS" - BYPRODUCT LAMMPS-Linux-amd64.flatpak + BYPRODUCT ${FLATPAK_BUNDLE} WORKING_DIRECTORY ${CMAKE_BINARY_DIR} ) else() From c6eb1fb9dd20b5fa3796037b0a3ca0bc8003c698 Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Mon, 5 Aug 2024 16:28:23 -0500 Subject: [PATCH 142/499] Allowed to skip subfolders from input lists by commenting them out --- tools/regression-tests/run_tests.py | 2 ++ 1 file changed, 2 insertions(+) diff --git a/tools/regression-tests/run_tests.py b/tools/regression-tests/run_tests.py index d14b6dfc7f..63d16d28b2 100644 --- a/tools/regression-tests/run_tests.py +++ b/tools/regression-tests/run_tests.py @@ -926,6 +926,8 @@ if __name__ == "__main__": f.close() for line in all_subfolders: if len(line) > 0: + if line[0] == '#': + continue folder = line.split()[0] example_subfolders.append(folder) num_inputscripts += int(line.split()[1]) From e599663b2ba17d41fa24ad608926894c57e0d87f Mon Sep 17 00:00:00 2001 From: Jacob Gissinger Date: Mon, 5 Aug 2024 18:11:53 -0400 Subject: [PATCH 143/499] Update dump_image.rst --- doc/src/dump_image.rst | 3 +++ 1 file changed, 3 insertions(+) diff --git a/doc/src/dump_image.rst b/doc/src/dump_image.rst index 3ffd1b9b19..d7350c4e9b 100644 --- a/doc/src/dump_image.rst +++ b/doc/src/dump_image.rst @@ -169,6 +169,9 @@ Examples dump_modify 1 amap min max cf 0.0 3 min green 0.5 yellow max blue boxcolor red + labelmap atom 1 C 2 H 3 O 4 N + dump_modify 1 acolor C gray acolor H white acolor O red acolor N blue + Description """"""""""" From 72a0992054060842289bb4b4c4a483a738a65b70 Mon Sep 17 00:00:00 2001 From: Giacomo Fiorin Date: Tue, 6 Aug 2024 00:57:12 +0200 Subject: [PATCH 144/499] Propagate OpenMP flags to Colvars library --- cmake/Modules/Packages/COLVARS.cmake | 6 ++++++ 1 file changed, 6 insertions(+) diff --git a/cmake/Modules/Packages/COLVARS.cmake b/cmake/Modules/Packages/COLVARS.cmake index 745c1de026..b943a0345e 100644 --- a/cmake/Modules/Packages/COLVARS.cmake +++ b/cmake/Modules/Packages/COLVARS.cmake @@ -24,6 +24,12 @@ target_include_directories(colvars PUBLIC ${LAMMPS_LIB_SOURCE_DIR}/colvars) target_include_directories(colvars PRIVATE ${LAMMPS_SOURCE_DIR}) target_link_libraries(lammps PRIVATE colvars) +if(BUILD_OMP) + # Enable OpenMP for Colvars as well + target_compile_options(colvars PRIVATE ${OpenMP_CXX_FLAGS}) + target_link_libraries(colvars PRIVATE OpenMP::OpenMP_CXX) +endif() + if(COLVARS_DEBUG) # Need to export the define publicly to be valid in interface code target_compile_definitions(colvars PUBLIC -DCOLVARS_DEBUG) From 278accd9ead82c166459b49ae2a21f2ccbe6c301 Mon Sep 17 00:00:00 2001 From: Giacomo Fiorin Date: Tue, 6 Aug 2024 01:05:51 +0200 Subject: [PATCH 145/499] Update FixColvars to expand usage of fix_modify commands See https://github.com/Colvars/colvars/pull/418 Also moving inthash code to a separate file to simplify future refactoring --- doc/src/fix_colvars.rst | 255 +++++---- src/COLVARS/colvarproxy_lammps.cpp | 181 +++---- src/COLVARS/colvarproxy_lammps.h | 40 +- src/COLVARS/colvarproxy_lammps_version.h | 2 +- src/COLVARS/fix_colvars.cpp | 628 +++++++++++------------ src/COLVARS/fix_colvars.h | 32 +- src/COLVARS/inthash.cpp | 169 ++++++ src/COLVARS/inthash.h | 38 ++ 8 files changed, 779 insertions(+), 566 deletions(-) create mode 100644 src/COLVARS/inthash.cpp create mode 100644 src/COLVARS/inthash.h diff --git a/doc/src/fix_colvars.rst b/doc/src/fix_colvars.rst index 5acd79ba34..936fdaa83b 100644 --- a/doc/src/fix_colvars.rst +++ b/doc/src/fix_colvars.rst @@ -8,151 +8,228 @@ Syntax .. code-block:: LAMMPS - fix ID group-ID colvars configfile keyword values ... + fix ID group-ID colvars *configfile* keyword value ... -* ID, group-ID are documented in :doc:`fix ` command -* colvars = style name of this fix command -* configfile = the configuration file for the colvars module -* keyword = *input* or *output* or *seed* or *unwrap* or *tstat* +* *ID*, *group-ID* are documented in :doc:`fix ` command +* "colvars" = style name of this fix command +* *configfile* = configuration file for Colvars (use "*none*" to provide it inline) +* keyword = *output* or *input* or *unwrap* or *tstat* or *seed* .. parsed-literal:: - - *input* arg = colvars.state file name or prefix or NULL (default: NULL) - *output* arg = output filename prefix (default: out) - *seed* arg = seed for random number generator (default: 1966) - *unwrap* arg = *yes* or *no* - use unwrapped coordinates in collective variables (default: yes) - *tstat* arg = fix id of a thermostat or NULL (default: NULL) + *output* value = state filename/prefix for Colvars (default: "out") + *input* value = input state filename/prefix for Colvars (optional, default: "NULL") + *unwrap* value = "yes" or "no" (default: "yes") + *tstat* value = fix ID of thermostat applied to relevant atoms (default: "NULL") + *seed* value = seed for random number generator (default: 1966) Examples """""""" .. code-block:: LAMMPS - fix mtd all colvars peptide.colvars.inp seed 2122 input peptide.colvars.state output peptide - fix abf all colvars colvars.inp tstat 1 + # Create the fix using a config file, set prefix for its output files + fix Colvars all colvars colvars.inp output ${JOB} + + # Communicate the LAMMPS target temperature to the Colvars module + fix_modify Colvars tstat NPT + + # Add a new restraint specific to this LAMMPS run + fix_modify Colvars config """ + harmonic { + name restraint + colvars distance1 distance2 + centers ${ref1} ${ref2} + forceConstant ${kappa} + }""" Description """"""""""" -This fix interfaces LAMMPS to the collective variables (Colvars) -library, which allows to calculate potentials of mean force (PMFs) for -any set of colvars, using sampling methods, including but not limited to -Adaptive Biasing Force (ABF), metadynamics (MtD), Steered Molecular -Dynamics (SMD) and Umbrella Sampling (US) via a flexible harmonic -restraint bias. +This fix interfaces LAMMPS to the collective variables `Colvars +`_ library, which allows to accelerate sampling of +rare events and the computation of free energy surfaces and potentials of +mean force (PMFs) for any set of collective variables using a variety of +sampling methods (e.g. umbrella-sampling, metadynamics, ABF...). -This documentation describes only the ``fix colvars`` command itself in -a LAMMPS script. The Colvars library is documented via the included -`PDF manual `_ or at the webpage +This documentation describes only the "fix colvars" command itself in +a LAMMPS script. The Colvars library is fully documented in the included +`PDF manual `_ or in the webpage `https://colvars.github.io/colvars-refman-lammps/colvars-refman-lammps.html `_. The Colvars library is developed at `https://github.com/Colvars/colvars -`_ A detailed discussion of its -implementation is in :ref:`(Fiorin) `; additional references are -printed at runtime based on specific features being used. +`_ A detailed discussion of its +implementation is in :ref:`(Fiorin) `; additional citations for +specific features are printed at runtime if these features are used. -There are some example scripts for using this package with LAMMPS in the -``examples/PACKAGES/colvars`` directory. +There are example scripts on the `Colvars website `_ +as well as in the ``examples/PACKAGES/colvars`` directory in the LAMMPS +source tree. ---------- -The only required argument to ``fix colvars`` is the filename to the -Colvars configuration file that contains the definition of the variables -and any biasing methods applied to them. from the MD program in which -the colvars library has been integrated. +The only required argument to the fix is the name of the Colvars +configuration file. The contents of this file are independent from the MD +engine in which the Colvars library has been integrated, save for the units +that are specific to each engine. In LAMMPS, the units used by Colvars are +consistent with those specificed by the :doc:`units ` command. -The *group-ID* entry is ignored. ``fix colvars`` will always apply to +.. versionadded:: Colvars_2023-06-04 The special value "*none*" + (lowercase) initializes an empty Colvars module, which + allows loading configuration dynamically using + :doc:`fix_modify ` (see below). + +The *group-ID* entry is ignored. "fix colvars" will always apply to the entire system, but specific atoms will be selected based on selection keywords in the Colvars configuration file or files. There is -no need to define multiple ``fix colvars`` instances and it is not +no need to define multiple "fix colvars" instances and it is not allowed. -The *output* keyword allows to specify the prefix of output files -generated by Colvars, for example ``output.colvars.traj`` or -``output.pmf``. +The "output" keyword allows to specify the prefix of output files generated +by Colvars, for example "*output*.colvars.traj" or "output.pmf". Supplying +an empty string suppresses any file output from Colvars to file, except for +data saved into the LAMMPS :doc:`binary restart ` files. -The *input* keyword allows to specify an optional state file that -contains the restart information needed to continue a previous -simulation state. Note, however, that ``fix colvars`` records its state -in :doc:`binary restart ` files, so when using the -:doc:`read_restart ` command, this is usually not needed. +The "input" keyword allows to specify an optional state file that contains +the restart information needed to continue a previous simulation state. +However, because "fix colvars" records its state in LAMMPS :doc:`binary +restart ` files, this is usually not needed when using the +:doc:`read_restart ` command. -The *seed* keyword contains the seed for the random number generator -used by Colvars. - -The *unwrap* keyword controls whether wrapped or unwrapped coordinates -are passed to the Colvars library for calculation of the collective -variables and the resulting forces. The default is *yes*, i.e. to use -the image flags to reconstruct the absolute atom positions. Setting -this to *no* will use the current local coordinates that are wrapped -back into the simulation cell at each re-neighboring instead. For -information about when and how this affects results, please see +The *unwrap* keyword controls whether wrapped or unwrapped coordinates are +passed to the Colvars library for calculation of the collective variables and +the resulting forces. The default is *yes*, i.e. the image flags are used to +reconstruct the absolute atom positions. Setting this to *no* will use the +current local coordinates that are wrapped back into the simulation cell at +each re-neighboring step instead. For information about when and how this +affects results, please see `https://colvars.github.io/colvars-refman-lammps/colvars-refman-lammps.html#sec:colvar_atom_groups_wrapping `_. -The *tstat* keyword can be either NULL or the label of a thermostatting -fix that thermostats all atoms in the fix colvars group. This will be -used to let Colvars know what is the current thermostat target +The *tstat* keyword can be either "NULL" or the label of a thermostatting +fix that thermostats all atoms in the fix colvars group. This will be +used to provide the colvars module with the current thermostat target temperature. -Restart, fix_modify, output, run start/stop, minimize info -""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" +The *seed* keyword contains the seed for the random number generator +that will be used in the colvars module. -This fix writes the current status of the colvars module into -:doc:`binary restart files `. This is in addition to the text -mode ``.colvars.state`` written by Colvars itself and the information in -both files is identical. -The :doc:`fix_modify ` *energy* option is supported by this -fix to add the energy change from the biasing force added by Colvars to -the global potential energy of the system as part of :doc:`thermodynamic -output `. The default setting for this fix is -:doc:`fix_modify energy no `. +Restarting +"""""""""" -The *fix_modify configfile * option loads Colvars -configuration from an additional file. This option can only be used, -after the system has been initialized with a :doc:`run ` command. +This fix writes the current state of the Colvars module into :doc:`binary +restart files `. This is in addition to the text-mode +".colvars.state" state file that is written by the Colvars module itself. +The information contained in both files is identical, and the binary LAMMPS +restart file is also used by fix colvars when :doc:`read_restart +` is called in a LAMMPS script. In that case, there is +typically no need to specify the *input* keyword. -The *fix_modify config * option allows to add settings -from inline strings. Those have to fit on a single line when enclosed in -a pair of double quotes ("), or can span multiple lines when bracketed -by a pair of triple double quotes (""", like Python embedded -documentation). +As long as LAMMPS binary restarts will be used to continue a simulation, it +is safe to delete the ".colvars.state" files to save space. However, when a +LAMMPS simulation is restarted using :doc:`read_data `, the +Colvars state file must be available and loaded via the "input" keyword or +via a "fix_modify Colvars load" command (see below). + +When restarting, the fix and the Colvars module should be created and +configured using either the original configuration file(s). + + +Output +"""""" This fix computes a global scalar which can be accessed by various -:doc:`output commands `. The scalar is the Colvars energy -mentioned above. The scalar value calculated by this fix is -"extensive". +:doc:`output commands `. The scalar is the energy due to all +external potentials defined in the Colvars configuration. The scalar value +calculated by this fix is "extensive". + +Aside from the state information in a ".colvars.state" file, other +`output files `_ +are produced by Colvars depending on the type of simulation. +For this reason, the "output" keyword is required for fix colvars. + + +Controlling Colvars via `fix_modify` +"""""""""""""""""""""""""""""""""""" + +The :doc:`fix_modify ` command may be used on "fix colvars" in +either one of two ways: + +(1) Provide updated values for the fix parameters, such as *output*, *input*, + *unwrap*, *tstat* and *seed*. Additionally, the :doc:`fix_modify + ` *energy* keyword is supported by this fix to add the energy + change from the biasing force added by Colvars to the global potential + energy of the system as part of :doc:`thermodynamic output ` + (the default is :doc:`fix_modify energy no `). + For example, in a multi-step LAMMPS script involving multiple thermostats + (e.g. fix nvt followed by fix npt), Colvars can read a new thermostat's + target temperature like this: + + .. code-block:: LAMMPS + + fix NVT all nvt ... + fix Colvars all colvars output equil1 tstat NVT + run + unfix nvt + fix NPT all n ... + fix_modify Colvars tstat NPT + fix_modify Colvars output equil2 + + +(2) .. versionadded:: Colvars_2023-06-04 Call one of the scripting + functions provided by the Colvars module itself (a full list is available + in the Colvars doc). The arguments to these functions are provided as + strings and passed to Colvars. + + LAMMPS variables referenced by their string representation + "${variable}" will be expanded immediately. Note also that this + variable expansion *will also happen within quotes*, similar to what the + :doc:`mdi ` command provides. This feature makes it possible to use + the values of certain LAMMPS variables in Colvars configuration strings. + For example, to synchronize the LAMMPS and Colvars dump frequencies: + + .. code-block:: LAMMPS + + variable freq index 10000 + dump myDump all atom/zstd ${freq} dump.atom.zstd + fix_modify Colvars config "colvarsTrajFrequency ${freq}" + +.. note:: + + Although it is possible to use :doc:`fix_modify ` at any time, + its results will only reflect the state of the Colvars module at the end + of the most recent "run" or "minimize" command. Any new configuration + added via "fix_modify Colvars configfile" or "fix_modify Colvars config" + will only be loaded when the simulation resumes. Configuration files or + strings will be parsed in the same sequence as they were provided in the + LAMMPS script. + Restrictions """""""""""" -``fix colvars`` is provided by the COLVARS package and is only available -if LAMMPS was built with that package. Some of the features also -require code available from the LEPTON package. See the :doc:`Build +This fix is provided by the COLVARS package and is only available if LAMMPS +was built with that package (default in most builds). Some of the features +also require code available from the LEPTON package. See the :doc:`Build package ` page for more info. There can only be one Colvars instance defined at a time. Since the -interface communicates only the minimum amount of information and the -Colvars module itself can handle an arbitrary number of collective +interface communicates only the minimum required amount of information, and +the Colvars module itself can handle an arbitrary number of collective variables, this is not a limitation of functionality. + Related commands """""""""""""""" :doc:`fix smd `, :doc:`fix spring `, :doc:`fix plumed ` -Default -""""""" - -The default options are input = NULL, output = out, seed = 1966, unwrap yes, -and tstat = NULL. - ---------- .. _Fiorin: +**(Fiorin)** Fiorin, Klein, Henin, Mol. Phys. 111, 3345 (2013) https://doi.org/10.1080/00268976.2013.813594 -**(Fiorin)** Fiorin, Klein, Henin, Mol. Phys., DOI:10.1080/00268976.2013.813594 +.. _Colvars_LAMMPS_doc: +https://colvars.github.io/colvars-refman-lammps/colvars-refman-lammps.html diff --git a/src/COLVARS/colvarproxy_lammps.cpp b/src/COLVARS/colvarproxy_lammps.cpp index 1c5d84d62a..37fe4ab0a6 100644 --- a/src/COLVARS/colvarproxy_lammps.cpp +++ b/src/COLVARS/colvarproxy_lammps.cpp @@ -9,78 +9,42 @@ // Colvars repository at GitHub. -#include "colvarproxy_lammps.h" +#include +#include +#include +#include +#include +#include +#include #include "lammps.h" #include "error.h" -#include "output.h" +#include "utils.h" #include "random_park.h" #include "colvarmodule.h" #include "colvarproxy.h" - -#include +#include "colvarproxy_lammps.h" +#include "colvarscript.h" #define HASH_FAIL -1 -colvarproxy_lammps::colvarproxy_lammps(LAMMPS_NS::LAMMPS *lmp, - const char *inp_name, - const char *out_name, - const int seed, - const double temp, - MPI_Comm root2root) - : _lmp(lmp), inter_comm(root2root) +colvarproxy_lammps::colvarproxy_lammps(LAMMPS_NS::LAMMPS *lmp) + : _lmp(lmp) { - if (cvm::debug()) - log("Initializing the colvars proxy object.\n"); + _random = nullptr; - _random = new LAMMPS_NS::RanPark(lmp,seed); + engine_name_ = "LAMMPS"; - first_timestep=true; - previous_step=-1; - do_exit=false; + first_timestep = true; + previous_step = -1; + do_exit = false; + + inter_me = 0; + inter_num = 1; engine_ready_ = false; - - // set input restart name and strip the extension, if present - input_prefix_str = std::string(inp_name ? inp_name : ""); - if (input_prefix_str.rfind(".colvars.state") != std::string::npos) - input_prefix_str.erase(input_prefix_str.rfind(".colvars.state"), - std::string(".colvars.state").size()); - - // output prefix is always given - output_prefix_str = std::string(out_name); - // not so for restarts - restart_output_prefix_str = std::string("rest"); - - // check if it is possible to save output configuration - if ((!output_prefix_str.size()) && (!restart_output_prefix_str.size())) { - error("Error: neither the final output state file or " - "the output restart file could be defined, exiting.\n"); - } - - // try to extract a restart prefix from a potential restart command. - LAMMPS_NS::Output *outp = _lmp->output; - if ((outp->restart_every_single > 0) && (outp->restart1 != nullptr)) { - restart_frequency_engine = outp->restart_every_single; - restart_output_prefix_str = std::string(outp->restart1); - } else if ((outp->restart_every_double > 0) && (outp->restart2a != nullptr)) { - restart_frequency_engine = outp->restart_every_double; - restart_output_prefix_str = std::string(outp->restart2a); - } - // trim off unwanted stuff from the restart prefix - if (restart_output_prefix_str.rfind(".*") != std::string::npos) - restart_output_prefix_str.erase(restart_output_prefix_str.rfind(".*"),2); - - // initialize multi-replica support, if available - if (replica_enabled() == COLVARS_OK) { - MPI_Comm_rank(inter_comm, &inter_me); - MPI_Comm_size(inter_comm, &inter_num); - } - - if (cvm::debug()) - log("Done initializing the colvars proxy object.\n"); } @@ -91,63 +55,58 @@ void colvarproxy_lammps::init() // create the colvarmodule instance colvars = new colvarmodule(this); + // Create instance of scripting interface + script = new colvarscript(this, colvars); + cvm::log("Using LAMMPS interface, version "+ cvm::to_str(COLVARPROXY_VERSION)+".\n"); colvars->cite_feature("LAMMPS engine"); colvars->cite_feature("Colvars-LAMMPS interface"); - my_angstrom = _lmp->force->angstrom; - // Front-end unit is the same as back-end - angstrom_value_ = my_angstrom; - - // my_kcal_mol = _lmp->force->qe2f / 23.060549; - // force->qe2f is 1eV expressed in LAMMPS' energy unit (1 if unit is eV, 23 if kcal/mol) + angstrom_value_ = _lmp->force->angstrom; boltzmann_ = _lmp->force->boltz; - my_timestep = _lmp->update->dt * _lmp->force->femtosecond; + set_integration_timestep(_lmp->update->dt * _lmp->force->femtosecond); if (_lmp->update->ntimestep != 0) { - cvm::log("Setting initial step number from LAMMPS: "+ - cvm::to_str(_lmp->update->ntimestep)+"\n"); - colvarmodule::it = colvarmodule::it_restart = - static_cast(_lmp->update->ntimestep); - } - - if (cvm::debug()) { - cvm::log("atoms_ids = "+cvm::to_str(atoms_ids)+"\n"); - cvm::log("atoms_refcount = "+cvm::to_str(atoms_refcount)+"\n"); - cvm::log("atoms_positions = "+cvm::to_str(atoms_positions)+"\n"); - cvm::log(cvm::line_marker); - cvm::log("Info: done initializing the colvars proxy object.\n"); + colvars->set_initial_step(static_cast(_lmp->update->ntimestep)); } } -int colvarproxy_lammps::add_config_file(const char *conf_file) -{ - return colvars->read_config_file(conf_file); -} - -int colvarproxy_lammps::add_config_string(const std::string &conf) -{ - return colvars->read_config_string(conf); -} - -int colvarproxy_lammps::read_state_file(char const *state_filename) -{ - input_prefix() = std::string(state_filename); - return colvars->setup_input(); -} colvarproxy_lammps::~colvarproxy_lammps() { - delete _random; + if (_random) { + delete _random; + } } + +void colvarproxy_lammps::set_random_seed(int seed) +{ + if (_random) { + delete _random; + } + _random = new LAMMPS_NS::RanPark(_lmp, seed); +} + + +void colvarproxy_lammps::set_replicas_communicator(MPI_Comm root2root) +{ + inter_comm = root2root; + // initialize multi-replica support, if available + if (replica_enabled() == COLVARS_OK) { + MPI_Comm_rank(inter_comm, &inter_me); + MPI_Comm_size(inter_comm, &inter_num); + } +} + + // re-initialize data where needed int colvarproxy_lammps::setup() { int error_code = colvarproxy::setup(); - my_timestep = _lmp->update->dt * _lmp->force->femtosecond; + set_integration_timestep(_lmp->update->dt * _lmp->force->femtosecond); error_code |= colvars->update_engine_parameters(); error_code |= colvars->setup_input(); error_code |= colvars->setup_output(); @@ -238,26 +197,6 @@ double colvarproxy_lammps::compute() return bias_energy; } -void colvarproxy_lammps::serialize_status(std::string &rst) -{ - std::ostringstream os; - colvars->write_restart(os); - rst = os.str(); -} - -// set status from string -bool colvarproxy_lammps::deserialize_status(std::string &rst) -{ - std::istringstream is; - is.str(rst); - - if (!colvars->read_restart(is)) { - return false; - } else { - return true; - } -} - cvm::rvector colvarproxy_lammps::position_distance(cvm::atom_pos const &pos1, cvm::atom_pos const &pos2) @@ -292,6 +231,24 @@ void colvarproxy_lammps::error(std::string const &message) } +char const *colvarproxy_lammps::script_obj_to_str(unsigned char *obj) +{ + // For now we assume that all objects passed by FixColvars are strings + return reinterpret_cast(obj); +} + + +std::vector colvarproxy_lammps::script_obj_to_str_vector(unsigned char *obj) +{ + if (cvm::debug()) { + cvm::log("Called colvarproxy_lammps::script_obj_to_str_vector().\n"); + } + std::string const input(reinterpret_cast(obj)); + return LAMMPS_NS::utils::split_words(input); // :-))) +} + + + int colvarproxy_lammps::set_unit_system(std::string const &units_in, bool /*check_only*/) { std::string lmp_units = _lmp->update->unit_style; diff --git a/src/COLVARS/colvarproxy_lammps.h b/src/COLVARS/colvarproxy_lammps.h index 0fc9f1ba12..80939a1c1d 100644 --- a/src/COLVARS/colvarproxy_lammps.h +++ b/src/COLVARS/colvarproxy_lammps.h @@ -33,9 +33,8 @@ class colvarproxy_lammps : public colvarproxy { LAMMPS_NS::RanPark *_random; // state of LAMMPS properties - double my_timestep, my_angstrom; double bias_energy; - int previous_step; + cvm::step_number previous_step; bool first_timestep; bool do_exit; @@ -47,10 +46,19 @@ class colvarproxy_lammps : public colvarproxy { public: friend class cvm::atom; - colvarproxy_lammps(LAMMPS_NS::LAMMPS *lmp, const char *, const char *, const int, const double, - MPI_Comm); + + colvarproxy_lammps(LAMMPS_NS::LAMMPS *lmp); + ~colvarproxy_lammps() override; + void init(); + + /// Set the internal seed used by \link rand_gaussian() \endlink + void set_random_seed(int seed); + + /// Set the multiple replicas communicator + void set_replicas_communicator(MPI_Comm root2root); + int setup() override; // disable default and copy constructor @@ -68,28 +76,14 @@ class colvarproxy_lammps : public colvarproxy { // perform colvars computation. returns biasing energy double compute(); - // dump status to string - void serialize_status(std::string &); - - // set status from string - bool deserialize_status(std::string &); - - // read additional config from file - int add_config_file(char const *config_filename); - - // read additional config from string - int add_config_string(const std::string &config); - - // load a state file - int read_state_file(char const *state_filename); - // Request to set the units used internally by Colvars int set_unit_system(std::string const &units_in, bool check_only) override; - inline cvm::real dt() override - { - return my_timestep; - }; // return _lmp->update->dt * _lmp->force->femtosecond; }; + /// Convert a command-line argument to string + char const *script_obj_to_str(unsigned char *obj); + + /// Convert a command-line argument to a vector of strings + std::vector script_obj_to_str_vector(unsigned char *obj); void add_energy(cvm::real energy) override { bias_energy += energy; }; void request_total_force(bool yesno) override { total_force_requested = yesno; }; diff --git a/src/COLVARS/colvarproxy_lammps_version.h b/src/COLVARS/colvarproxy_lammps_version.h index 4228740554..5901044b1e 100644 --- a/src/COLVARS/colvarproxy_lammps_version.h +++ b/src/COLVARS/colvarproxy_lammps_version.h @@ -1,3 +1,3 @@ #ifndef COLVARPROXY_VERSION -#define COLVARPROXY_VERSION "2023-04-12" +#define COLVARPROXY_VERSION "2024-07-05" #endif diff --git a/src/COLVARS/fix_colvars.cpp b/src/COLVARS/fix_colvars.cpp index 0b496ee71b..d2da1416d7 100644 --- a/src/COLVARS/fix_colvars.cpp +++ b/src/COLVARS/fix_colvars.cpp @@ -23,26 +23,33 @@ /* ---------------------------------------------------------------------- Contributing author: Axel Kohlmeyer (Temple U) + Currently maintained by: Giacomo Fiorin (NIH) ------------------------------------------------------------------------- */ #include "fix_colvars.h" +#include "inthash.h" #include "atom.h" #include "citeme.h" #include "comm.h" #include "domain.h" #include "error.h" +#include "input.h" #include "memory.h" #include "modify.h" +#include "output.h" #include "respa.h" #include "universe.h" #include "update.h" -#include #include +#include -#include "colvarproxy_lammps.h" #include "colvarmodule.h" +#include "colvarproxy.h" +#include "colvarproxy_lammps.h" +#include "colvarscript.h" +#include "colvars_memstream.h" /* struct for packed data communication of coordinates and forces. */ @@ -58,197 +65,11 @@ inline std::ostream & operator<< (std::ostream &out, const LAMMPS_NS::commdata & return out; } -/* re-usable integer hash table code with static linkage. */ - -/** hash table top level data structure */ -typedef struct inthash_t { - struct inthash_node_t **bucket; /* array of hash nodes */ - int size; /* size of the array */ - int entries; /* number of entries in table */ - int downshift; /* shift cound, used in hash function */ - int mask; /* used to select bits for hashing */ -} inthash_t; - -/** hash table node data structure */ -typedef struct inthash_node_t { - int data; /* data in hash node */ - int key; /* key for hash lookup */ - struct inthash_node_t *next; /* next node in hash chain */ -} inthash_node_t; - -#define HASH_FAIL -1 -#define HASH_LIMIT 0.5 - -/* initialize new hash table */ -static void inthash_init(inthash_t *tptr, int buckets); -/* lookup entry in hash table */ -static int inthash_lookup(void *tptr, int key); -/* insert an entry into hash table. */ -static int inthash_insert(inthash_t *tptr, int key, int data); -/* delete the hash table */ -static void inthash_destroy(inthash_t *tptr); - -/************************************************************************ - * integer hash code: - ************************************************************************/ - -/* inthash() - Hash function returns a hash number for a given key. - * tptr: Pointer to a hash table, key: The key to create a hash number for */ -static int inthash(const inthash_t *tptr, int key) { - int hashvalue; - - hashvalue = (((key*1103515249)>>tptr->downshift) & tptr->mask); - if (hashvalue < 0) { - hashvalue = 0; - } - - return hashvalue; -} - -/* - * rebuild_table_int() - Create new hash table when old one fills up. - * - * tptr: Pointer to a hash table - */ -static void rebuild_table_int(inthash_t *tptr) { - inthash_node_t **old_bucket, *old_hash, *tmp; - int old_size, h, i; - - old_bucket=tptr->bucket; - old_size=tptr->size; - - /* create a new table and rehash old buckets */ - inthash_init(tptr, old_size<<1); - for (i=0; inext; - h=inthash(tptr, tmp->key); - tmp->next=tptr->bucket[h]; - tptr->bucket[h]=tmp; - tptr->entries++; - } /* while */ - } /* for */ - - /* free memory used by old table */ - free(old_bucket); -} - -/* - * inthash_init() - Initialize a new hash table. - * - * tptr: Pointer to the hash table to initialize - * buckets: The number of initial buckets to create - */ -void inthash_init(inthash_t *tptr, int buckets) { - - /* make sure we allocate something */ - if (buckets==0) - buckets=16; - - /* initialize the table */ - tptr->entries=0; - tptr->size=2; - tptr->mask=1; - tptr->downshift=29; - - /* ensure buckets is a power of 2 */ - while (tptr->sizesize<<=1; - tptr->mask=(tptr->mask<<1)+1; - tptr->downshift--; - } /* while */ - - /* allocate memory for table */ - tptr->bucket=(inthash_node_t **) calloc(tptr->size, sizeof(inthash_node_t *)); -} - -/* - * inthash_lookup() - Lookup an entry in the hash table and return a pointer to - * it or HASH_FAIL if it wasn't found. - * - * tptr: Pointer to the hash table - * key: The key to lookup - */ -int inthash_lookup(void *ptr, int key) { - const inthash_t *tptr = (const inthash_t *) ptr; - int h; - inthash_node_t *node; - - - /* find the entry in the hash table */ - h=inthash(tptr, key); - for (node=tptr->bucket[h]; node!=nullptr; node=node->next) { - if (node->key == key) - break; - } - - /* return the entry if it exists, or HASH_FAIL */ - return(node ? node->data : HASH_FAIL); -} - -/* - * inthash_insert() - Insert an entry into the hash table. If the entry already - * exists return a pointer to it, otherwise return HASH_FAIL. - * - * tptr: A pointer to the hash table - * key: The key to insert into the hash table - * data: A pointer to the data to insert into the hash table - */ -int inthash_insert(inthash_t *tptr, int key, int data) { - int tmp; - inthash_node_t *node; - int h; - - /* check to see if the entry exists */ - if ((tmp=inthash_lookup(tptr, key)) != HASH_FAIL) - return(tmp); - - /* expand the table if needed */ - while (tptr->entries>=HASH_LIMIT*tptr->size) - rebuild_table_int(tptr); - - /* insert the new entry */ - h=inthash(tptr, key); - node=(struct inthash_node_t *) malloc(sizeof(inthash_node_t)); - node->data=data; - node->key=key; - node->next=tptr->bucket[h]; - tptr->bucket[h]=node; - tptr->entries++; - - return HASH_FAIL; -} - -/* - * inthash_destroy() - Delete the entire table, and all remaining entries. - * - */ -void inthash_destroy(inthash_t *tptr) { - inthash_node_t *node, *last; - int i; - - for (i=0; isize; i++) { - node = tptr->bucket[i]; - while (node != nullptr) { - last = node; - node = node->next; - free(last); - } - } - - /* free the entire array of buckets */ - if (tptr->bucket != nullptr) { - free(tptr->bucket); - memset(tptr, 0, sizeof(inthash_t)); - } -} - /***************************************************************/ using namespace LAMMPS_NS; using namespace FixConst; +using namespace IntHash_NS; // initialize static class members int FixColvars::instances=0; @@ -287,72 +108,137 @@ FixColvars::FixColvars(LAMMPS *lmp, int narg, char **arg) : me = comm->me; root2root = MPI_COMM_NULL; + proxy = nullptr; + + if (strcmp(arg[3], "none") == 0) { + conf_file = nullptr; + } else { + conf_file = utils::strdup(arg[3]); + } - conf_file = utils::strdup(arg[3]); rng_seed = 1966; unwrap_flag = 1; inp_name = nullptr; out_name = nullptr; - tmp_name = nullptr; - - /* parse optional arguments */ - int iarg = 4; - while (iarg < narg) { - // we have keyword/value pairs. check if value is missing - if (iarg+1 == narg) - error->all(FLERR,"Missing argument to keyword"); - - if (0 == strcmp(arg[iarg], "input")) { - inp_name = utils::strdup(arg[iarg+1]); - } else if (0 == strcmp(arg[iarg], "output")) { - out_name = utils::strdup(arg[iarg+1]); - } else if (0 == strcmp(arg[iarg], "seed")) { - rng_seed = utils::inumeric(FLERR,arg[iarg+1],false,lmp); - } else if (0 == strcmp(arg[iarg], "unwrap")) { - unwrap_flag = utils::logical(FLERR,arg[iarg+1],false,lmp); - } else if (0 == strcmp(arg[iarg], "tstat")) { - tmp_name = utils::strdup(arg[iarg+1]); - } else { - error->all(FLERR,"Unknown fix colvars parameter"); - } - ++iarg; ++iarg; - } - - if (!out_name) out_name = utils::strdup("out"); + tfix_name = nullptr; /* initialize various state variables. */ - tstat_fix = nullptr; energy = 0.0; nlevels_respa = 0; init_flag = 0; num_coords = 0; comm_buf = nullptr; + taglist = nullptr; force_buf = nullptr; - proxy = nullptr; idmap = nullptr; + script_args[0] = reinterpret_cast(strdup("fix_modify")); + + parse_fix_arguments(narg, arg, true); + + if (!out_name) out_name = utils::strdup("out"); + + if (me == 0) { +#ifdef LAMMPS_BIGBIG + utils::logmesg(lmp, "colvars: Warning: cannot handle atom ids > 2147483647\n"); +#endif + proxy = new colvarproxy_lammps(lmp); + proxy->init(); + proxy->set_random_seed(rng_seed); + proxy->set_target_temperature(t_target); + if (conf_file) { + proxy->add_config("configfile", conf_file); + } + } + /* storage required to communicate a single coordinate or force. */ size_one = sizeof(struct commdata); } -/********************************* - * Clean up on deleting the fix. * - *********************************/ + +int FixColvars::parse_fix_arguments(int narg, char **arg, bool fix_constructor) +{ + int const iarg_start = fix_constructor ? 4 : 0; + int iarg = iarg_start; + while (iarg < narg) { + + bool is_fix_keyword = false; + + if (0 == strcmp(arg[iarg], "input")) { + inp_name = utils::strdup(arg[iarg+1]); + // input prefix is set in FixColvars::setup() + is_fix_keyword = true; + } else if (0 == strcmp(arg[iarg], "output")) { + out_name = utils::strdup(arg[iarg+1]); + // output prefix is set in FixColvars::setup() + is_fix_keyword = true; + } else if (0 == strcmp(arg[iarg], "seed")) { + rng_seed = utils::inumeric(FLERR, arg[iarg+1], false, lmp); + is_fix_keyword = true; + } else if (0 == strcmp(arg[iarg], "unwrap")) { + unwrap_flag = utils::logical(FLERR, arg[iarg+1], false, lmp); + is_fix_keyword = true; + } else if (0 == strcmp(arg[iarg], "tstat")) { + tfix_name = utils::strdup(arg[iarg+1]); + if (me == 0) set_thermostat_temperature(); + is_fix_keyword = true; + } + + if (is_fix_keyword) { + + // Valid LAMMPS fix keyword: raise error if it has no argument + if (iarg + 1 == narg) { + if (fix_constructor) { + error->all(FLERR, ("Missing argument to keyword \""+ + std::string(arg[iarg]) +"\"")); + } else { + // Error code consistent with Fix::modify_param() + return 0; + } + } + + } else { + + if (fix_constructor) { + error->all(FLERR, "Unrecognized fix colvars argument: please note that " + "Colvars script commands are not allowed until after the " + "fix is created"); + } else { + if (iarg > iarg_start) { + error->all(FLERR, + "Unrecognized fix colvars argument: please note that " + "you cannot combine fix colvars keywords and Colvars " + "script commands in the same line"); + } else { + // Return negative error code to try the Colvars script commands + return -1; + } + } + } + + iarg += 2; + } + + return iarg; +} + FixColvars::~FixColvars() { delete[] conf_file; delete[] inp_name; delete[] out_name; - delete[] tmp_name; + delete[] tfix_name; memory->sfree(comm_buf); if (proxy) { delete proxy; - inthash_t *hashtable = (inthash_t *)idmap; - inthash_destroy(hashtable); - delete hashtable; + } + + if (idmap) { + inthash_destroy(idmap); + delete idmap; } if (root2root != MPI_COMM_NULL) @@ -374,31 +260,20 @@ int FixColvars::setmask() return mask; } -/* ---------------------------------------------------------------------- */ - -// initial checks for colvars run. void FixColvars::init() { if (atom->tag_enable == 0) - error->all(FLERR,"Cannot use fix colvars without atom IDs"); + error->all(FLERR, "Cannot use fix colvars without atom IDs"); if (atom->map_style == Atom::MAP_NONE) - error->all(FLERR,"Fix colvars requires an atom map, see atom_modify"); + error->all(FLERR, "Fix colvars requires an atom map, see atom_modify"); if ((me == 0) && (update->whichflag == 2)) - error->warning(FLERR,"Using fix colvars with minimization"); + error->warning(FLERR, "Using fix colvars with minimization"); - if (utils::strmatch(update->integrate_style,"^respa")) + if (utils::strmatch(update->integrate_style, "^respa")) nlevels_respa = ((Respa *) update->integrate)->nlevels; -} - - -/* ---------------------------------------------------------------------- */ - -void FixColvars::one_time_init() -{ - int i,tmp; if (init_flag) return; init_flag = 1; @@ -406,103 +281,188 @@ void FixColvars::one_time_init() if (universe->nworlds > 1) { // create inter root communicator int color = 1; - if (me == 0) color = 0; - MPI_Comm_split(universe->uworld,color,universe->iworld,&root2root); + if (me == 0) { + color = 0; + } + MPI_Comm_split(universe->uworld, color, universe->iworld, &root2root); + if (me == 0) { + proxy->set_replicas_communicator(root2root); + } } +} - // create and initialize the colvars proxy +void FixColvars::set_thermostat_temperature() +{ if (me == 0) { - utils::logmesg(lmp,"colvars: Creating proxy instance\n"); - -#ifdef LAMMPS_BIGBIG - utils::logmesg(lmp,"colvars: cannot handle atom ids > 2147483647\n"); -#endif - - if (inp_name) { - if (strcmp(inp_name,"NULL") == 0) { - delete[] inp_name; - inp_name = nullptr; + if (tfix_name) { + if (strcmp(tfix_name, "NULL") != 0) { + Fix *tstat_fix = modify->get_fix_by_id(tfix_name); + if (!tstat_fix) { + error->one(FLERR, "Could not find thermostat fix ID {}", tfix_name); + } + int tmp = 0; + double *tt = reinterpret_cast(tstat_fix->extract("t_target", + tmp)); + if (tt) { + t_target = *tt; + } else { + error->one(FLERR, "Fix ID {} is not a thermostat fix", tfix_name); + } } } - - // try to determine thermostat target temperature - double t_target = 0.0; - if (tmp_name) { - if (strcmp(tmp_name,"NULL") == 0) { - tstat_fix = nullptr; - } else { - tstat_fix = modify->get_fix_by_id(tmp_name); - if (!tstat_fix) error->one(FLERR, "Could not find thermostat fix ID {}", tmp_name); - double *tt = (double*) tstat_fix->extract("t_target", tmp); - if (tt) t_target = *tt; - else error->one(FLERR, "Fix ID {} is not a thermostat fix", tmp_name); - } - } - - proxy = new colvarproxy_lammps(lmp,inp_name,out_name,rng_seed,t_target,root2root); - proxy->init(); - proxy->add_config("configfile", conf_file); - proxy->parse_module_config(); - - num_coords = (proxy->modify_atom_positions()->size()); } +} - // send the list of all colvar atom IDs to all nodes. - // also initialize and build hashtable on master. +/* ---------------------------------------------------------------------- */ - MPI_Bcast(&num_coords, 1, MPI_INT, 0, world); - memory->create(taglist,num_coords,"colvars:taglist"); - memory->create(force_buf,3*num_coords,"colvars:force_buf"); +void FixColvars::init_taglist() +{ + int new_taglist_size = -1; if (me == 0) { + + // Number of atoms requested by Colvars + num_coords = static_cast(proxy->modify_atom_positions()->size()); + + if (proxy->modified_atom_list()) { + new_taglist_size = num_coords; + proxy->reset_modified_atom_list(); + } else { + new_taglist_size = -1; + } + } + + // Broadcast number of colvar atoms; negative means no updates + MPI_Bcast(&new_taglist_size, 1, MPI_INT, 0, world); + + if (new_taglist_size < 0) { + return; + } + + num_coords = new_taglist_size; + + if (taglist) { + memory->destroy(taglist); + memory->destroy(force_buf); + } + memory->create(taglist, num_coords, "colvars:taglist"); + memory->create(force_buf, 3*num_coords, "colvars:force_buf"); + + if (me == 0) { + + // Initialize and build hashtable on MPI rank 0 + std::vector const &tl = *(proxy->get_atom_ids()); - inthash_t *hashtable=new inthash_t; - inthash_init(hashtable, num_coords); - idmap = (void *)hashtable; - for (i=0; i < num_coords; ++i) { + if (idmap) { + delete idmap; + idmap = nullptr; + } + + idmap = new inthash_t; + inthash_init(idmap, num_coords); + for (int i = 0; i < num_coords; ++i) { taglist[i] = tl[i]; - inthash_insert(hashtable, tl[i], i); + inthash_insert(idmap, tl[i], i); } } + + // Broadcast colvar atom ID list MPI_Bcast(taglist, num_coords, MPI_LMP_TAGINT, 0, world); } -/* ---------------------------------------------------------------------- */ int FixColvars::modify_param(int narg, char **arg) { - if (strcmp(arg[0],"configfile") == 0) { - if (narg < 2) error->all(FLERR,"Illegal fix_modify command"); - if (me == 0) { - if (! proxy) - error->one(FLERR,"Cannot use fix_modify before initialization"); - return proxy->add_config_file(arg[1]) == COLVARS_OK ? 2 : 0; - } - return 2; - } else if (strcmp(arg[0],"config") == 0) { - if (narg < 2) error->all(FLERR,"Illegal fix_modify command"); - if (me == 0) { - if (! proxy) - error->one(FLERR,"Cannot use fix_modify before initialization"); - std::string const conf(arg[1]); - return proxy->add_config_string(conf) == COLVARS_OK ? 2 : 0; - } - return 2; - } else if (strcmp(arg[0],"load") == 0) { - if (narg < 2) error->all(FLERR,"Illegal fix_modify command"); - if (me == 0) { - if (! proxy) - error->one(FLERR,"Cannot use fix_modify before initialization"); - return proxy->read_state_file(arg[1]) == COLVARS_OK ? 2 : 0; - } + if (narg > 100) { + error->one(FLERR, "Too many arguments for fix_modify command"); return 2; } + + // Parse arguments to fix colvars + int return_code = parse_fix_arguments(narg, arg, false); + + if (return_code >= 0) { + // A fix colvars argument was detected, return directly + return return_code; + } + + // Any unknown arguments will go through the Colvars scripting interface + if (me == 0) { + int error_code = COLVARSCRIPT_OK; + colvarscript *script = proxy->script; + script->set_cmdline_main_cmd("fix_modify " + std::string(id)); + + for (int i = 0; i < narg; i++) { + + // Substitute LAMMPS variables + // See https://github.com/lammps/lammps/commit/f9be11ac8ab460edff3709d66734d3fc2cd806dd + char *new_arg = arg[i]; + int ncopy = strlen(new_arg) + 1; + char *copy = utils::strdup(new_arg); + char *work = new char[ncopy]; + int nwork = ncopy; + lmp->input->substitute(copy,work,ncopy,nwork,0); + delete[] work; + new_arg = copy; + + script_args[i+1] = reinterpret_cast(new_arg); + } + + // Run the command through Colvars + error_code |= script->run(narg+1, script_args); + + std::string const result = proxy->get_error_msgs() + script->str_result(); + if (result.size()) { + std::istringstream is(result); + std::string line; + while (std::getline(is, line)) { + if (lmp->screen) fprintf(lmp->screen, "%s\n", line.c_str()); + if (lmp->logfile) fprintf(lmp->logfile, "%s\n", line.c_str()); + } + } + + return (error_code == COLVARSCRIPT_OK) ? narg : 0; + + } else { + + // Return without error, don't block Fix::modify_params() + return narg; + } + return 0; } -/* ---------------------------------------------------------------------- */ + +void FixColvars::setup_io() +{ + if (me == 0) { + proxy->set_input_prefix(std::string(inp_name ? inp_name : "")); + if (proxy->input_prefix().size() > 0) { + proxy->log("Will read input state from file \""+ + proxy->input_prefix()+".colvars.state\""); + } + + proxy->set_output_prefix(std::string(out_name ? out_name : "")); + + // Try to extract a restart prefix from a potential restart command + LAMMPS_NS::Output *outp = lmp->output; + if ((outp->restart_every_single > 0) && + (outp->restart1 != nullptr)) { + + proxy->set_default_restart_frequency(outp->restart_every_single); + proxy->set_restart_output_prefix(std::string(outp->restart1)); + + } else if ((outp->restart_every_double > 0) && + (outp->restart2a != nullptr)) { + + proxy->set_default_restart_frequency(outp->restart_every_double); + proxy->set_restart_output_prefix(std::string(outp->restart2a)); + } + } +} + void FixColvars::setup(int vflag) { @@ -514,7 +474,12 @@ void FixColvars::setup(int vflag) MPI_Status status; MPI_Request request; - one_time_init(); + if (me == 0) { + setup_io(); + proxy->parse_module_config(); + } + + init_taglist(); // determine size of comm buffer nme=0; @@ -675,19 +640,6 @@ void FixColvars::post_force(int /*vflag*/) if (me == 0) { if (proxy->want_exit()) error->one(FLERR,"Run aborted on request from colvars module.\n"); - - if (!tstat_fix) { - proxy->set_target_temperature(0.0); - } else { - int tmp; - // get thermostat target temperature from corresponding fix, - // if the fix supports extraction. - double *tt = (double *) tstat_fix->extract("t_target", tmp); - if (tt) - proxy->set_target_temperature(*tt); - else - proxy->set_target_temperature(0.0); - } } const tagint * const tag = atom->tag; @@ -935,13 +887,17 @@ void FixColvars::end_of_step() void FixColvars::write_restart(FILE *fp) { if (me == 0) { - std::string rest_text; - proxy->serialize_status(rest_text); - // TODO call write_output_files() - const char *cvm_state = rest_text.c_str(); - int len = strlen(cvm_state) + 1; // need to include terminating null byte. - fwrite(&len,sizeof(int),1,fp); - fwrite(cvm_state,1,len,fp); + cvm::memory_stream ms; + if (proxy->colvars->write_state(ms)) { + int len_cv_state = ms.length(); + // Will write the buffer's length twice, so that the fix can read it later, too + int len = len_cv_state + sizeof(int); + fwrite(&len, sizeof(int), 1, fp); + fwrite(&len, sizeof(int), 1, fp); + fwrite(ms.output_buffer(), 1, len_cv_state, fp); + } else { + error->all(FLERR, "Failed to write Colvars state to binary file"); + } } } @@ -949,11 +905,13 @@ void FixColvars::write_restart(FILE *fp) void FixColvars::restart(char *buf) { - one_time_init(); - if (me == 0) { - std::string rest_text(buf); - proxy->deserialize_status(rest_text); + // Read the buffer's length, then load it into Colvars starting right past that location + int length = *(reinterpret_cast(buf)); + unsigned char *colvars_state_buffer = reinterpret_cast(buf + sizeof(int)); + if (proxy->colvars->set_input_state_buffer(length, colvars_state_buffer) != COLVARS_OK) { + error->all(FLERR, "Failed to set the Colvars input state from string buffer"); + } } } diff --git a/src/COLVARS/fix_colvars.h b/src/COLVARS/fix_colvars.h index 45fe09af78..550ca99d9e 100644 --- a/src/COLVARS/fix_colvars.h +++ b/src/COLVARS/fix_colvars.h @@ -21,7 +21,8 @@ ------------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- - Contributing author: Axel Kohlmeyer (Temple U) + Contributing author: Axel Kohlmeyer (Temple U) + Currently maintained by: Giacomo Fiorin (NIH) ------------------------------------------------------------------------- */ #ifdef FIX_CLASS @@ -35,6 +36,10 @@ FixStyle(colvars,FixColvars); #include "fix.h" +// Forward declarations +namespace IntHash_NS { + class inthash_t; +} class colvarproxy_lammps; namespace LAMMPS_NS { @@ -66,9 +71,9 @@ class FixColvars : public Fix { char *conf_file; // name of colvars config file char *inp_name; // name/prefix of colvars restart file char *out_name; // prefix string for all output files - char *tmp_name; // name of thermostat fix. + char *tfix_name; // name of thermostat fix. int rng_seed; // seed to initialize random number generator - Fix *tstat_fix; // pointer to thermostat fix + double t_target = 0.0; // thermostat target temperature double energy; // biasing energy of the fix int me; // my MPI rank in this "world". @@ -80,8 +85,10 @@ class FixColvars : public Fix { struct commdata *comm_buf; // communication buffer double *force_buf; // communication buffer - void *idmap; // hash for mapping atom indices to consistent order. - int *rev_idmap; // list of the hash keys for reverse mapping. + /// Arguments passed from fix_modify to the Colvars script interface + unsigned char *script_args[100]; + + IntHash_NS::inthash_t *idmap; // hash for mapping atom indices to consistent order. int nlevels_respa; // flag to determine respa levels. int store_forces; // flag to determine whether to store total forces @@ -90,7 +97,20 @@ class FixColvars : public Fix { static int instances; // count fix instances, since colvars currently // only supports one instance at a time MPI_Comm root2root; // inter-root communicator for multi-replica support - void one_time_init(); // one time initialization + + void init_taglist(); // initialize list of atom tags and hash table + + /// Share with Colvars the thermostat fix named by tfix_name + void set_thermostat_temperature(); + + /// Tell Colvars where to get its state from and where to save it + void setup_io(); + + /// Parse LAMMPS-specific arguments to either fix or fix_modify + /// \param narg Number of arguments + /// \param arg Array of strings + /// \param fix_constructor If false, try Colvars commands if LAMMPS ones fail + int parse_fix_arguments(int narg, char **arg, bool fix_constructor = true); }; } // namespace LAMMPS_NS diff --git a/src/COLVARS/inthash.cpp b/src/COLVARS/inthash.cpp new file mode 100644 index 0000000000..0ae349f839 --- /dev/null +++ b/src/COLVARS/inthash.cpp @@ -0,0 +1,169 @@ +// clang-format off +// -*- c++ -*- + +#include +#include +#include + +#include "inthash.h" + + +namespace IntHash_NS { + +/************************************************************************ + * integer hash code: + ************************************************************************/ + +/* inthash() - Hash function returns a hash number for a given key. + * tptr: Pointer to a hash table, key: The key to create a hash number for */ +int inthash(const inthash_t *tptr, int key) { + int hashvalue; + + hashvalue = (((key*1103515249)>>tptr->downshift) & tptr->mask); + if (hashvalue < 0) { + hashvalue = 0; + } + + return hashvalue; +} + +/* + * rebuild_table_int() - Create new hash table when old one fills up. + * + * tptr: Pointer to a hash table + */ +void rebuild_table_int(inthash_t *tptr) { + inthash_node_t **old_bucket, *old_hash, *tmp; + int old_size, h, i; + + old_bucket=tptr->bucket; + old_size=tptr->size; + + /* create a new table and rehash old buckets */ + inthash_init(tptr, old_size<<1); + for (i=0; inext; + h=inthash(tptr, tmp->key); + tmp->next=tptr->bucket[h]; + tptr->bucket[h]=tmp; + tptr->entries++; + } /* while */ + } /* for */ + + /* free memory used by old table */ + free(old_bucket); +} + +/* + * inthash_init() - Initialize a new hash table. + * + * tptr: Pointer to the hash table to initialize + * buckets: The number of initial buckets to create + */ +void inthash_init(inthash_t *tptr, int buckets) { + + /* make sure we allocate something */ + if (buckets==0) + buckets=16; + + /* initialize the table */ + tptr->entries=0; + tptr->size=2; + tptr->mask=1; + tptr->downshift=29; + + /* ensure buckets is a power of 2 */ + while (tptr->sizesize<<=1; + tptr->mask=(tptr->mask<<1)+1; + tptr->downshift--; + } /* while */ + + /* allocate memory for table */ + tptr->bucket=(inthash_node_t **) calloc(tptr->size, sizeof(inthash_node_t *)); +} + +/* + * inthash_lookup() - Lookup an entry in the hash table and return a pointer to + * it or HASH_FAIL if it wasn't found. + * + * tptr: Pointer to the hash table + * key: The key to lookup + */ +int inthash_lookup(inthash_t *tptr, int key) { + int h; + inthash_node_t *node; + + + /* find the entry in the hash table */ + h=inthash(tptr, key); + for (node=tptr->bucket[h]; node!=nullptr; node=node->next) { + if (node->key == key) + break; + } + + /* return the entry if it exists, or HASH_FAIL */ + return(node ? node->data : HASH_FAIL); +} + +/* + * inthash_insert() - Insert an entry into the hash table. If the entry already + * exists return a pointer to it, otherwise return HASH_FAIL. + * + * tptr: A pointer to the hash table + * key: The key to insert into the hash table + * data: A pointer to the data to insert into the hash table + */ +int inthash_insert(inthash_t *tptr, int key, int data) { + int tmp; + inthash_node_t *node; + int h; + + /* check to see if the entry exists */ + if ((tmp=inthash_lookup(tptr, key)) != HASH_FAIL) + return(tmp); + + /* expand the table if needed */ + while (tptr->entries>=HASH_LIMIT*tptr->size) + rebuild_table_int(tptr); + + /* insert the new entry */ + h=inthash(tptr, key); + node=(struct inthash_node_t *) malloc(sizeof(inthash_node_t)); + node->data=data; + node->key=key; + node->next=tptr->bucket[h]; + tptr->bucket[h]=node; + tptr->entries++; + + return HASH_FAIL; +} + +/* + * inthash_destroy() - Delete the entire table, and all remaining entries. + * + */ +void inthash_destroy(inthash_t *tptr) { + inthash_node_t *node, *last; + int i; + + for (i=0; isize; i++) { + node = tptr->bucket[i]; + while (node != nullptr) { + last = node; + node = node->next; + free(last); + } + } + + /* free the entire array of buckets */ + if (tptr->bucket != nullptr) { + free(tptr->bucket); + memset(tptr, 0, sizeof(inthash_t)); + } +} + +} diff --git a/src/COLVARS/inthash.h b/src/COLVARS/inthash.h new file mode 100644 index 0000000000..6427f0acd9 --- /dev/null +++ b/src/COLVARS/inthash.h @@ -0,0 +1,38 @@ +#ifndef INTHASH_H +#define INTHASH_H + +namespace IntHash_NS { + + /* re-usable integer hash table code. */ + + /** hash table top level data structure */ + typedef struct inthash_t { + struct inthash_node_t **bucket; /* array of hash nodes */ + int size; /* size of the array */ + int entries; /* number of entries in table */ + int downshift; /* shift cound, used in hash function */ + int mask; /* used to select bits for hashing */ + } inthash_t; + + /** hash table node data structure */ + typedef struct inthash_node_t { + int data; /* data in hash node */ + int key; /* key for hash lookup */ + struct inthash_node_t *next; /* next node in hash chain */ + } inthash_node_t; + +#define HASH_FAIL -1 +#define HASH_LIMIT 0.5 + + /* initialize new hash table */ + void inthash_init(inthash_t *tptr, int buckets); + /* lookup entry in hash table */ + int inthash_lookup(inthash_t *tptr, int key); + /* insert an entry into hash table. */ + int inthash_insert(inthash_t *tptr, int key, int data); + /* delete the hash table */ + void inthash_destroy(inthash_t *tptr); + +} // namespace IntHash_NS + +#endif From 133dee9ac1b72f470033dc6e1c7fadd8501b41dc Mon Sep 17 00:00:00 2001 From: Giacomo Fiorin Date: Tue, 6 Aug 2024 01:07:43 +0200 Subject: [PATCH 146/499] Update Colvars library to version 2024-06-04 --- doc/src/PDF/colvars-refman-lammps.pdf | Bin 1498869 -> 1632360 bytes lib/colvars/Makefile.common | 2 + lib/colvars/Makefile.deps | 319 +++--- lib/colvars/colvar.cpp | 593 ++++++----- lib/colvars/colvar.h | 104 +- lib/colvars/colvar_arithmeticpath.h | 183 ++-- lib/colvars/colvar_geometricpath.h | 19 +- lib/colvars/colvar_neuralnetworkcompute.cpp | 12 +- lib/colvars/colvar_neuralnetworkcompute.h | 2 - lib/colvars/colvar_rotation_derivative.h | 627 +++++++++++ lib/colvars/colvaratoms.cpp | 174 +-- lib/colvars/colvaratoms.h | 39 +- lib/colvars/colvarbias.cpp | 291 +++-- lib/colvars/colvarbias.h | 90 +- lib/colvars/colvarbias_abf.cpp | 860 +++++++++------ lib/colvars/colvarbias_abf.h | 127 ++- lib/colvars/colvarbias_abmd.cpp | 136 +++ lib/colvars/colvarbias_abmd.h | 49 + lib/colvars/colvarbias_alb.cpp | 6 +- lib/colvars/colvarbias_histogram.cpp | 59 +- lib/colvars/colvarbias_histogram.h | 10 +- .../colvarbias_histogram_reweight_amd.cpp | 39 +- .../colvarbias_histogram_reweight_amd.h | 17 +- lib/colvars/colvarbias_meta.cpp | 604 ++++++----- lib/colvars/colvarbias_meta.h | 47 +- lib/colvars/colvarbias_restraint.cpp | 59 +- lib/colvars/colvarbias_restraint.h | 9 - lib/colvars/colvarcomp.cpp | 221 ++-- lib/colvars/colvarcomp.h | 990 ++++++------------ lib/colvars/colvarcomp_alchlambda.cpp | 10 +- lib/colvars/colvarcomp_angles.cpp | 305 ++---- lib/colvars/colvarcomp_apath.cpp | 442 ++++++-- lib/colvars/colvarcomp_combination.cpp | 96 +- lib/colvars/colvarcomp_coordnums.cpp | 263 +++-- lib/colvars/colvarcomp_distances.cpp | 619 +++++------ lib/colvars/colvarcomp_gpath.cpp | 236 ++++- lib/colvars/colvarcomp_neuralnetwork.cpp | 67 +- lib/colvars/colvarcomp_protein.cpp | 102 +- lib/colvars/colvarcomp_rotations.cpp | 487 ++------- lib/colvars/colvarcomp_volmaps.cpp | 30 +- lib/colvars/colvardeps.cpp | 5 + lib/colvars/colvardeps.h | 4 + lib/colvars/colvargrid.cpp | 287 ++++- lib/colvars/colvargrid.h | 713 ++++++++----- lib/colvars/colvargrid_def.h | 230 ++++ lib/colvars/colvarmodule.cpp | 556 +++++++--- lib/colvars/colvarmodule.h | 134 ++- lib/colvars/colvarmodule_refs.h | 81 +- lib/colvars/colvarparse.cpp | 115 +- lib/colvars/colvarparse.h | 59 +- lib/colvars/colvarproxy.cpp | 151 ++- lib/colvars/colvarproxy.h | 88 +- lib/colvars/colvarproxy_io.cpp | 154 ++- lib/colvars/colvarproxy_io.h | 59 +- lib/colvars/colvarproxy_system.cpp | 7 +- lib/colvars/colvarproxy_system.h | 15 +- lib/colvars/colvarproxy_tcl.cpp | 2 +- lib/colvars/colvarproxy_volmaps.cpp | 2 +- lib/colvars/colvarproxy_volmaps.h | 4 +- lib/colvars/colvars_memstream.cpp | 102 ++ lib/colvars/colvars_memstream.h | 289 +++++ lib/colvars/colvars_version.h | 2 +- lib/colvars/colvarscript.cpp | 22 +- lib/colvars/colvarscript.h | 11 +- lib/colvars/colvarscript_commands.cpp | 4 +- lib/colvars/colvarscript_commands.h | 62 +- lib/colvars/colvarscript_commands_bias.cpp | 4 +- lib/colvars/colvarscript_commands_bias.h | 23 +- lib/colvars/colvarscript_commands_colvar.cpp | 2 +- lib/colvars/colvarscript_commands_colvar.h | 2 +- lib/colvars/colvartypes.cpp | 292 ++---- lib/colvars/colvartypes.h | 95 +- lib/colvars/colvarvalue.cpp | 66 +- lib/colvars/colvarvalue.h | 32 +- 74 files changed, 7343 insertions(+), 4676 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std::map(); -#if (__cplusplus >= 201103L) -std::map> colvar::global_cvc_map = std::map>(); -#endif colvar::colvar() { @@ -36,6 +41,8 @@ colvar::colvar() dev_null = 0.0; #endif + matching_state = false; + expand_boundaries = false; description = "uninitialized colvar"; @@ -131,7 +138,14 @@ int colvar::init(std::string const &conf) // Sort array of cvcs based on their names // Note: default CVC names are in input order for same type of CVC - std::sort(cvcs.begin(), cvcs.end(), colvar::compare_cvc); + std::sort(cvcs.begin(), cvcs.end(), + [](std::shared_ptr const &cvc1, + std::shared_ptr const &cvc2) -> bool { + if (cvc1 && cvc2) { + return cvc1->name < cvc2->name; + } + return false; + }); if(cvcs.size() > 1) { cvm::log("Sorted list of components for this scripted colvar:\n"); @@ -186,9 +200,9 @@ int colvar::init(std::string const &conf) if ((cvcs[i])->sup_np < 0) { cvm::log("Warning: you chose a negative exponent in the combination; " - "if you apply forces, the simulation may become unstable " - "when the component \""+ - (cvcs[i])->function_type+"\" approaches zero.\n"); + "if you apply forces, the simulation may become unstable " + "when the component \""+ + (cvcs[i])->function_type()+"\" approaches zero.\n"); } } } @@ -295,7 +309,7 @@ int colvar::init(std::string const &conf) error_code |= init_grid_parameters(conf); // Detect if we have a single component that is an alchemical lambda - if (is_enabled(f_cv_single_cvc) && cvcs[0]->function_type == "alchLambda") { + if (is_enabled(f_cv_single_cvc) && cvcs[0]->function_type() == "alchLambda") { enable(f_cv_external); } @@ -468,13 +482,6 @@ int colvar::init_custom_function(std::string const &conf) size_t pos = 0; if (key_lookup(conf, "customFunction", &expr, &pos)) { std::string msg("Error: customFunction requires the Lepton library."); -#if (__cplusplus < 201103L) - // NOTE: this is not ideal; testing for the Lepton library's version would - // be more accurate, but also less portable - msg += - std::string(" Note also that recent versions of Lepton require C++11: " - "please see https://colvars.github.io/README-c++11.html."); -#endif return cvm::error(msg, COLVARS_NOT_IMPLEMENTED); } @@ -697,9 +704,14 @@ int colvar::init_extended_Lagrangian(std::string const &conf) } if (ext_gamma != 0.0) { enable(f_cv_Langevin); + cvm::main()->cite_feature("BAOA integrator"); ext_gamma *= 1.0e-3; // correct as long as input is required in ps-1 and cvm::dt() is in fs // Adjust Langevin sigma for slow time step if time_step_factor != 1 - ext_sigma = cvm::sqrt(2.0 * proxy->boltzmann() * temp * ext_gamma * ext_mass / (cvm::dt() * cvm::real(time_step_factor))); + // Eq. (6a) in https://doi.org/10.1021/acs.jctc.2c00585 + ext_sigma = cvm::sqrt((1.0 - cvm::exp(-2.0 * ext_gamma * cvm::dt() * cvm::real(time_step_factor))) + * ext_mass * proxy->boltzmann() * temp); + } else { + ext_sigma = 0.0; } get_keyval_feature(this, conf, "reflectingLowerBoundary", f_cv_reflecting_lower_boundary, false); @@ -744,75 +756,56 @@ int colvar::init_output_flags(std::string const &conf) return COLVARS_OK; } -#if (__cplusplus >= 201103L) -// C++11 -template int colvar::init_components_type(std::string const &, - char const * /* def_desc */, - char const *def_config_key) { - // global_cvc_map is only supported in the C++11 case - global_cvc_map[def_config_key] = [](const std::string& cvc_conf){return new def_class_name(cvc_conf);}; - // TODO: maybe it is better to do more check to avoid duplication in the map? - return COLVARS_OK; + +template +void colvar::add_component_type(char const *def_description, char const *def_config_key) +{ + if (global_cvc_map.count(def_config_key) == 0) { + global_cvc_map[def_config_key] = []() { + return new def_class_name(); + }; + global_cvc_desc_map[def_config_key] = std::string(def_description); + } } -int colvar::init_components_type_from_global_map(const std::string& conf, - const char* def_config_key) { -#else -template int colvar::init_components_type(std::string const & conf, - char const * /* def_desc */, - char const *def_config_key) { -#endif + +int colvar::init_components_type(const std::string& conf, const char* def_config_key) { size_t def_count = 0; std::string def_conf = ""; size_t pos = 0; + int error_code = COLVARS_OK; while ( this->key_lookup(conf, def_config_key, &def_conf, &pos) ) { - if (!def_conf.size()) continue; + cvm::log("Initializing " "a new \""+std::string(def_config_key)+"\" component"+ (cvm::debug() ? ", with configuration:\n"+def_conf : ".\n")); + cvc *cvcp = global_cvc_map[def_config_key](); + if (!cvcp) { + return cvm::error("Error: in creating object of type \"" + std::string(def_config_key) + + "\".\n", + COLVARS_MEMORY_ERROR); + } + cvcs.push_back(std::shared_ptr(cvcp)); + cvm::increase_depth(); - // only the following line is different from init_components_type - // in the non-C++11 case -#if (__cplusplus >= 201103L) - cvc *cvcp = global_cvc_map.at(def_config_key)(def_conf); -#else - cvc *cvcp = new def_class_name(def_conf); -#endif - if (cvcp != NULL) { - cvcs.push_back(cvcp); - cvcp->check_keywords(def_conf, def_config_key); - cvcp->set_function_type(def_config_key); - if (cvm::get_error()) { - cvm::error("Error: in setting up component \""+ - std::string(def_config_key)+"\".\n", COLVARS_INPUT_ERROR); - return COLVARS_INPUT_ERROR; - } - cvm::decrease_depth(); - } else { - cvm::decrease_depth(); - cvm::error("Error: in allocating component \""+ - std::string(def_config_key)+"\".\n", - COLVARS_MEMORY_ERROR); - return COLVARS_MEMORY_ERROR; - } - - if ( (cvcp->period != 0.0) || (cvcp->wrap_center != 0.0) ) { - if (! cvcp->is_enabled(f_cvc_periodic)) { - cvm::error("Error: invalid use of period and/or " - "wrapAround in a \""+ - std::string(def_config_key)+ - "\" component.\n"+ - "Period: "+cvm::to_str(cvcp->period) + - " wrapAround: "+cvm::to_str(cvcp->wrap_center), - COLVARS_INPUT_ERROR); - return COLVARS_INPUT_ERROR; - } + int error_code_this = cvcp->init(def_conf); + if (error_code_this == COLVARS_OK) { + // Checking for invalid keywords only if the parsing was successful, otherwise any + // early-returns due to errors would raise false positives + error_code_this |= cvcp->check_keywords(def_conf, def_config_key); + } + cvm::decrease_depth(); + if (error_code_this != COLVARS_OK) { + error_code |= + cvm::error("Error: in setting up component \"" + std::string(def_config_key) + "\".\n", + COLVARS_INPUT_ERROR); } + // Set default name if it doesn't have one if ( ! cvcs.back()->name.size()) { std::ostringstream s; s << def_config_key << std::setfill('0') << std::setw(4) << ++def_count; @@ -822,135 +815,138 @@ template int colvar::init_components_type(std::string c cvcs.back()->setup(); if (cvm::debug()) { - cvm::log("Done initializing a \""+ - std::string(def_config_key)+ - "\" component"+ - (cvm::debug() ? - ", named \""+cvcs.back()->name+"\"" - : "")+".\n"); + cvm::log("Done initializing a \"" + std::string(def_config_key) + "\" component" + + (cvm::debug() ? ", named \"" + cvcs.back()->name + "\"" : "") + ".\n"); } + def_conf = ""; if (cvm::debug()) { - cvm::log("Parsed "+cvm::to_str(cvcs.size())+ - " components at this time.\n"); + cvm::log("Parsed " + cvm::to_str(cvcs.size()) + " components at this time.\n"); } } - return COLVARS_OK; + return error_code; } + +void colvar::define_component_types() +{ + colvarproxy *proxy = cvm::main()->proxy; + + add_component_type("distance", "distance"); + add_component_type("distance vector", "distanceVec"); + add_component_type("Cartesian coordinates", "cartesian"); + add_component_type("distance vector direction", "distanceDir"); + add_component_type("distance projection on an axis", "distanceZ"); + add_component_type("distance projection on a plane", "distanceXY"); + add_component_type("spherical polar angle theta", "polarTheta"); + add_component_type("spherical azimuthal angle phi", "polarPhi"); + add_component_type("average distance weighted by inverse power", "distanceInv"); + add_component_type("N1xN2-long vector of pairwise distances", "distancePairs"); + add_component_type("dipole magnitude", "dipoleMagnitude"); + add_component_type("coordination number", "coordNum"); + add_component_type("self-coordination number", "selfCoordNum"); + add_component_type("group-coordination number", "groupCoord"); + add_component_type("angle", "angle"); + add_component_type("dipole angle", "dipoleAngle"); + add_component_type("dihedral", "dihedral"); + add_component_type("hydrogen bond", "hBond"); + + if (proxy->check_atom_name_selections_available() == COLVARS_OK) { + add_component_type("alpha helix", "alpha"); + add_component_type("dihedral principal component", "dihedralPC"); + } + + add_component_type("orientation", "orientation"); + add_component_type("orientation angle", "orientationAngle"); + add_component_type("orientation projection", "orientationProj"); + add_component_type("tilt", "tilt"); + add_component_type("spin angle", "spinAngle"); + add_component_type("RMSD", "rmsd"); + add_component_type("radius of gyration", "gyration"); + add_component_type("moment of inertia", "inertia"); + add_component_type("moment of inertia around an axis", "inertiaZ"); + add_component_type("eigenvector", "eigenvector"); + add_component_type("alchemical coupling parameter", "alchLambda"); + add_component_type("force on alchemical coupling parameter", "alchFLambda"); + add_component_type("arithmetic path collective variables (s)", "aspath"); + add_component_type("arithmetic path collective variables (z)", "azpath"); + add_component_type("geometrical path collective variables (s)", "gspath"); + add_component_type("geometrical path collective variables (z)", "gzpath"); + add_component_type("linear combination of other collective variables", "linearCombination"); + add_component_type("geometrical path collective variables (s) for other CVs", "gspathCV"); + add_component_type("geometrical path collective variables (z) for other CVs", "gzpathCV"); + add_component_type("arithmetic path collective variables (s) for other CVs", "aspathCV"); + add_component_type("arithmetic path collective variables (s) for other CVs", "azpathCV"); + add_component_type("euler phi angle of the optimal orientation", "eulerPhi"); + add_component_type("euler psi angle of the optimal orientation", "eulerPsi"); + add_component_type("euler theta angle of the optimal orientation", "eulerTheta"); + +#ifdef LEPTON + add_component_type("CV with support of the Lepton custom function", "customColvar"); +#endif + + add_component_type("neural network CV for other CVs", "neuralNetwork"); + + if (proxy->check_volmaps_available() == COLVARS_OK) { + add_component_type("total value of atomic map", "mapTotal"); + } +} + + int colvar::init_components(std::string const &conf) { int error_code = COLVARS_OK; size_t i = 0, j = 0; - // in the non-C++11 case, the components are initialized directly by init_components_type; - // in the C++11 case, the components are stored in the global_cvc_map at first - // by init_components_type, and then the map is iterated to initialize all components. - error_code |= init_components_type(conf, "distance", "distance"); - error_code |= init_components_type(conf, "distance vector", "distanceVec"); - error_code |= init_components_type(conf, "Cartesian coordinates", "cartesian"); - error_code |= init_components_type(conf, "distance vector " - "direction", "distanceDir"); - error_code |= init_components_type(conf, "distance projection " - "on an axis", "distanceZ"); - error_code |= init_components_type(conf, "distance projection " - "on a plane", "distanceXY"); - error_code |= init_components_type(conf, "spherical polar angle theta", - "polarTheta"); - error_code |= init_components_type(conf, "spherical azimuthal angle phi", - "polarPhi"); - error_code |= init_components_type(conf, "average distance " - "weighted by inverse power", "distanceInv"); - error_code |= init_components_type(conf, "N1xN2-long vector " - "of pairwise distances", "distancePairs"); - error_code |= init_components_type(conf, "dipole magnitude", - "dipoleMagnitude"); - error_code |= init_components_type(conf, "coordination " - "number", "coordNum"); - error_code |= init_components_type(conf, "self-coordination " - "number", "selfCoordNum"); - error_code |= init_components_type(conf, "group-coordination " - "number", "groupCoord"); - error_code |= init_components_type(conf, "angle", "angle"); - error_code |= init_components_type(conf, "dipole angle", "dipoleAngle"); - error_code |= init_components_type(conf, "dihedral", "dihedral"); - error_code |= init_components_type(conf, "hydrogen bond", "hBond"); - error_code |= init_components_type(conf, "alpha helix", "alpha"); - error_code |= init_components_type(conf, "dihedral " - "principal component", "dihedralPC"); - error_code |= init_components_type(conf, "orientation", "orientation"); - error_code |= init_components_type(conf, "orientation " - "angle", "orientationAngle"); - error_code |= init_components_type(conf, "orientation " - "projection", "orientationProj"); - error_code |= init_components_type(conf, "tilt", "tilt"); - error_code |= init_components_type(conf, "spin angle", "spinAngle"); - error_code |= init_components_type(conf, "RMSD", "rmsd"); - error_code |= init_components_type(conf, "radius of " - "gyration", "gyration"); - error_code |= init_components_type(conf, "moment of " - "inertia", "inertia"); - error_code |= init_components_type(conf, "moment of inertia around an axis", "inertiaZ"); - error_code |= init_components_type(conf, "eigenvector", "eigenvector"); - error_code |= init_components_type(conf, "alchemical coupling parameter", "alchLambda"); - error_code |= init_components_type(conf, "force on alchemical coupling parameter", "alchFLambda"); - error_code |= init_components_type(conf, "geometrical path collective variables (s)", "gspath"); - error_code |= init_components_type(conf, "geometrical path collective variables (z)", "gzpath"); - error_code |= init_components_type(conf, "linear combination of other collective variables", "linearCombination"); - error_code |= init_components_type(conf, "geometrical path collective variables (s) for other CVs", "gspathCV"); - error_code |= init_components_type(conf, "geometrical path collective variables (z) for other CVs", "gzpathCV"); - error_code |= init_components_type(conf, "arithmetic path collective variables (s) for other CVs", "aspathCV"); - error_code |= init_components_type(conf, "arithmetic path collective variables (s) for other CVs", "azpathCV"); - error_code |= init_components_type(conf, "euler phi angle of the optimal orientation", "eulerPhi"); - error_code |= init_components_type(conf, "euler psi angle of the optimal orientation", "eulerPsi"); - error_code |= init_components_type(conf, "euler theta angle of the optimal orientation", "eulerTheta"); -#ifdef LEPTON - error_code |= init_components_type(conf, "CV with support of the lepton custom function", "customColvar"); -#endif - error_code |= init_components_type(conf, "neural network CV for other CVs", "NeuralNetwork"); + if (global_cvc_map.empty()) { + define_component_types(); + } - error_code |= init_components_type(conf, "total value of atomic map", "mapTotal"); -#if (__cplusplus >= 201103L) // iterate over all available CVC in the map for (auto it = global_cvc_map.begin(); it != global_cvc_map.end(); ++it) { - error_code |= init_components_type_from_global_map(conf, it->first.c_str()); + error_code |= init_components_type(conf, it->first.c_str()); // TODO: is it better to check the error code here? if (error_code != COLVARS_OK) { cvm::log("Failed to initialize " + it->first + " with the following configuration:\n"); cvm::log(conf); // TODO: should it stop here? + break; } } -#endif - if (!cvcs.size() || (error_code != COLVARS_OK)) { - cvm::error("Error: no valid components were provided " - "for this collective variable.\n", - COLVARS_INPUT_ERROR); - return COLVARS_INPUT_ERROR; + + if (!cvcs.size()) { + std::string msg("Error: no valid components were provided for this collective variable.\n"); + msg += "Currently available component types are: \n"; + for (auto it = global_cvc_desc_map.begin(); it != global_cvc_desc_map.end(); ++it) { + msg += " " + it->first + " -- " + it->second + "\n"; + } + msg += "\nPlease note that some of the above types may still be unavailable, irrespective of this error.\n"; + error_code |= cvm::error(msg, COLVARS_INPUT_ERROR); } // Check for uniqueness of CVC names (esp. if user-provided) for (i = 0; i < cvcs.size(); i++) { - for (j = i+1; j < cvcs.size(); j++) { + for (j = i + 1; j < cvcs.size(); j++) { if (cvcs[i]->name == cvcs[j]->name) { - cvm::error("Components " + cvm::to_str(i) + " and " + cvm::to_str(j) +\ - " cannot have the same name \"" + cvcs[i]->name+ "\".\n", COLVARS_INPUT_ERROR); - return COLVARS_INPUT_ERROR; + error_code |= cvm::error("Components " + cvm::to_str(i) + " and " + cvm::to_str(j) + + " cannot have the same name \"" + cvcs[i]->name + "\".\n", + COLVARS_INPUT_ERROR); } } } - n_active_cvcs = cvcs.size(); - - // Store list of children cvcs for dependency checking purposes - for (i = 0; i < cvcs.size(); i++) { - add_child(cvcs[i]); + if (error_code == COLVARS_OK) { + // Store list of children cvcs for dependency checking purposes + for (i = 0; i < cvcs.size(); i++) { + add_child(cvcs[i].get()); + } + // By default all CVCs are active at the start + n_active_cvcs = cvcs.size(); + cvm::log("All components initialized.\n"); } - cvm::log("All components initialized.\n"); - - return COLVARS_OK; + return error_code; } @@ -1220,7 +1216,7 @@ int colvar::init_dependencies() { // Initialize feature_states for each instance feature_states.reserve(f_cv_ntot); - for (i = 0; i < f_cv_ntot; i++) { + for (i = feature_states.size(); i < f_cv_ntot; i++) { feature_states.push_back(feature_state(true, false)); // Most features are available, so we set them so // and list exceptions below @@ -1283,14 +1279,10 @@ colvar::~colvar() // for dependency purposes remove_all_children(); - for (std::vector::reverse_iterator ci = cvcs.rbegin(); - ci != cvcs.rend(); - ++ci) { - // clear all children of this cvc (i.e. its atom groups) - // because the cvc base class destructor can't do it early enough - // and we don't want to have each cvc derived class do it separately + for (auto ci = cvcs.rbegin(); ci != cvcs.rend(); ++ci) { + // Clear all children of this cvc (i.e. its atom groups), because the cvc base class destructor + // can't do it early enough and we don't want to have each cvc derived class do it separately (*ci)->remove_all_children(); - delete *ci; } cvcs.clear(); @@ -1512,6 +1504,7 @@ int colvar::collect_cvc_values() cvm::to_str(x, cvm::cv_width, cvm::cv_prec)+".\n"); if (after_restart) { + x_old = x_restart; if (cvm::proxy->simulation_running()) { cvm::real const jump2 = dist2(x, x_restart) / (width*width); if (jump2 > 0.25) { @@ -1555,12 +1548,12 @@ int colvar::calc_cvc_gradients(int first_cvc, size_t num_cvcs) (cvcs[i])->debug_gradients(); } - cvm::decrease_depth(); - if (cvm::debug()) cvm::log("Done calculating gradients of colvar \""+this->name+"\".\n"); } + cvm::decrease_depth(); + return COLVARS_OK; } @@ -1706,12 +1699,13 @@ int colvar::calc_colvar_properties() // Do the same if no simulation is running (eg. VMD postprocessing) if ((cvm::step_relative() == 0 && !after_restart) || x_ext.type() == colvarvalue::type_notset || !cvm::proxy->simulation_running()) { x_ext = x; + cvm::log("Initializing extended coordinate to colvar value.\n"); if (is_enabled(f_cv_reflecting_lower_boundary) && x_ext < lower_boundary) { - cvm::log("Warning: initializing extended coordinate to reflective lower boundary, as colvar value is below."); + cvm::log("Warning: initializing extended coordinate to reflective lower boundary, as colvar value is below.\n"); x_ext = lower_boundary; } if (is_enabled(f_cv_reflecting_upper_boundary) && x_ext > upper_boundary) { - cvm::log("Warning: initializing extended coordinate to reflective upper boundary, as colvar value is above."); + cvm::log("Warning: initializing extended coordinate to reflective upper boundary, as colvar value is above.\n"); x_ext = upper_boundary; } @@ -1721,8 +1715,18 @@ int colvar::calc_colvar_properties() // Special case of a repeated timestep (eg. multiple NAMD "run" statements) // revert values of the extended coordinate and velocity prior to latest integration if (cvm::proxy->simulation_running() && cvm::step_relative() == prev_timestep) { - x_ext = prev_x_ext; - v_ext = prev_v_ext; + // Detect jumps due to discrete changes in coordinates (eg. in replica exchange schemes) + cvm::real const jump2 = dist2(x, x_old) / (width*width); + if (jump2 > 0.25) { + cvm::log("Detected discrete jump in colvar value from " + + cvm::to_str(x_old) + " to " + cvm::to_str(x) + ".\n"); + cvm::log("Reinitializing extended coordinate to colvar value.\n"); + x_ext = x; + } else { + cvm::log("Reinitializing extended coordinate to last value.\n"); + x_ext = prev_x_ext; + v_ext = prev_v_ext; + } } // report the restraint center as "value" // These position and velocities come from integration at the _previous timestep_ in update_forces_energy() @@ -1830,9 +1834,11 @@ void colvar::update_extended_Lagrangian() f += fb_actual; } - fr = f; - // External force has been scaled for a 1-timestep impulse, scale it back because we will - // integrate it with the colvar's own timestep factor + // fr: bias force on extended variable (without harmonic spring), for output in trajectory + fr = f; + + // External force has been scaled for an inner-timestep impulse (for the back-end integrator) + // here we scale it back because this integrator uses only the outer (long) timestep f_ext = f / cvm::real(time_step_factor); colvarvalue f_system(fr.type()); // force exterted by the system on the extended DOF @@ -1845,15 +1851,14 @@ void colvar::update_extended_Lagrangian() } else { // the total force is applied to the fictitious mass, while the // atoms only feel the harmonic force + wall force - // fr: bias force on extended variable (without harmonic spring), for output in trajectory // f_ext: total force on extended variable (including harmonic spring) // f: - initially, external biasing force // - after this code block, colvar force to be applied to atomic coordinates // ie. spring force (fb_actual will be added just below) f_system = (-0.5 * ext_force_k) * this->dist2_lgrad(x_ext, x); f = -1.0 * f_system; - // Coupling force is a slow force, to be applied to atomic coords impulse-style - // over a single MD timestep + // Coupling force will be applied to atomic coords impulse-style + // over an inner timestep of the back-end integrator f *= cvm::real(time_step_factor); } f_ext += f_system; @@ -1873,34 +1878,57 @@ void colvar::update_extended_Lagrangian() prev_x_ext = x_ext; prev_v_ext = v_ext; - // leapfrog: starting from x_i, f_i, v_(i-1/2) - v_ext += (0.5 * dt) * f_ext / ext_mass; - // Because of leapfrog, kinetic energy at time i is approximate + // BAOA (GSD) integrator as formulated in https://doi.org/10.1021/acs.jctc.2c00585 + // starting from x_t, f_t, v_(t-1/2) + // Variation: the velocity step is split in two to estimate the kinetic energy at time t + // so this is more of a "BBAOA" scheme: a rearranged BAOAB where the second B is deferred + // to the next time step for implementation reasons (waiting for the force calculation) + + // [B] Eq. (10a) split into two half-steps + // would reduce to leapfrog when gamma = 0 if this was the reported velocity + v_ext += 0.5 * dt * f_ext / ext_mass; + + // Kinetic energy at t kinetic_energy = 0.5 * ext_mass * v_ext * v_ext; + + // Potential energy at t potential_energy = 0.5 * ext_force_k * this->dist2(x_ext, x); - // leap to v_(i+1/2) + + // Total energy will lag behind position by one timestep + // (current kinetic energy is not accessible before the next force calculation) + + v_ext += 0.5 * dt * f_ext / ext_mass; + // Final v_ext lags behind x_ext by half a timestep + + // [A] Half step in position (10b) + x_ext += dt * v_ext / 2.0; + + // [O] leap to v_(i+1/2) (10c) if (is_enabled(f_cv_Langevin)) { - v_ext -= dt * ext_gamma * v_ext; colvarvalue rnd(x); rnd.set_random(); - v_ext += dt * ext_sigma * rnd / ext_mass; + // ext_sigma has been computed at init time according to (10c) + v_ext = cvm::exp(- 1.0 * dt * ext_gamma) * v_ext + ext_sigma * rnd / ext_mass; } - v_ext += (0.5 * dt) * f_ext / ext_mass; - x_ext += dt * v_ext; + // [A] Second half step in position (10d) + x_ext += dt * v_ext / 2.0; cvm::real delta = 0; // Length of overshoot past either reflecting boundary if ((is_enabled(f_cv_reflecting_lower_boundary) && (delta = x_ext - lower_boundary) < 0) || (is_enabled(f_cv_reflecting_upper_boundary) && (delta = x_ext - upper_boundary) > 0)) { + // Reflect arrival position x_ext -= 2.0 * delta; - v_ext *= -1.0; - if ((is_enabled(f_cv_reflecting_lower_boundary) && (delta = x_ext - lower_boundary) < 0) || - (is_enabled(f_cv_reflecting_upper_boundary) && (delta = x_ext - upper_boundary) > 0)) { + // Bounce happened on average at t+1/2 -> reflect velocity at t+1/2 + v_ext = -0.5 * (prev_v_ext + v_ext); + if ((is_enabled(f_cv_reflecting_lower_boundary) && (x_ext - lower_boundary) < 0.0) || + (is_enabled(f_cv_reflecting_upper_boundary) && (x_ext - upper_boundary) > 0.0)) { cvm::error("Error: extended coordinate value " + cvm::to_str(x_ext) + " is still outside boundaries after reflection.\n"); } } x_ext.apply_constraints(); this->wrap(x_ext); + if (is_enabled(f_cv_external)) { // Colvar value is constrained to the extended value x = x_ext; @@ -1914,9 +1942,8 @@ int colvar::end_of_step() if (cvm::debug()) cvm::log("End of step for colvar \""+this->name+"\".\n"); - if (is_enabled(f_cv_fdiff_velocity)) { - x_old = x; - } + // Used for fdiff_velocity and for detecting jumps for extended Lagrangian colvars + x_old = x; if (is_enabled(f_cv_subtract_applied_force)) { f_old = f; @@ -2256,44 +2283,65 @@ void colvar::wrap(colvarvalue &x_unwrapped) const std::istream & colvar::read_state(std::istream &is) { - std::streampos const start_pos = is.tellg(); + auto const start_pos = is.tellg(); std::string conf; - if ( !(is >> colvarparse::read_block("colvar", &conf)) ) { + if ( !(is >> colvarparse::read_block("colvar", &conf)) || + (check_matching_state(conf) != COLVARS_OK) ) { // this is not a colvar block is.clear(); - is.seekg(start_pos, std::ios::beg); + is.seekg(start_pos); is.setstate(std::ios::failbit); return is; } - { - std::string check_name = ""; - get_keyval(conf, "name", check_name, - std::string(""), colvarparse::parse_silent); - if (check_name.size() == 0) { - cvm::error("Error: Collective variable in the " - "restart file without any identifier.\n", COLVARS_INPUT_ERROR); - is.clear(); - is.seekg(start_pos, std::ios::beg); - is.setstate(std::ios::failbit); - return is; - } - - if (check_name != name) { - if (cvm::debug()) { - cvm::log("Ignoring state of colvar \""+check_name+ - "\": this colvar is named \""+name+"\".\n"); - } - is.seekg(start_pos, std::ios::beg); - return is; - } + if (!matching_state) { + // No errors reading, but this state is not for this colvar; rewind + is.seekg(start_pos); + return is; } + if (set_state_params(conf) != COLVARS_OK) { + is.clear(); + is.seekg(start_pos); + is.setstate(std::ios::failbit); + } + + return is; +} + + +int colvar::check_matching_state(std::string const &conf) +{ + std::string check_name = ""; + get_keyval(conf, "name", check_name, std::string(""), colvarparse::parse_silent); + + if (check_name.size() == 0) { + return cvm::error("Error: Collective variable in the " + "state file without any identifier.\n", COLVARS_INPUT_ERROR); + } + + if (check_name != name) { + if (cvm::debug()) { + cvm::log("Ignoring state of colvar \""+check_name+ + "\": this colvar is named \""+name+"\".\n"); + } + matching_state = false; + } else { + matching_state = true; + } + + return COLVARS_OK; +} + + +int colvar::set_state_params(std::string const &conf) +{ + int error_code = COLVARS_OK; if ( !(get_keyval(conf, "x", x, x, colvarparse::parse_silent)) ) { - cvm::log("Error: restart file does not contain " - "the value of the colvar \""+ - name+"\" .\n"); + error_code |= cvm::error("Error: restart file does not contain " + "the value of the colvar \""+ + name+"\" .\n", COLVARS_INPUT_ERROR); } else { cvm::log("Restarting collective variable \""+name+"\" from value: "+ cvm::to_str(x)+"\n"); @@ -2306,9 +2354,10 @@ std::istream & colvar::read_state(std::istream &is) colvarvalue(x.type()), colvarparse::parse_silent)) || !(get_keyval(conf, "extended_v", v_ext, colvarvalue(x.type()), colvarparse::parse_silent)) ) { - cvm::log("Error: restart file does not contain " - "\"extended_x\" or \"extended_v\" for the colvar \""+ - name+"\", but you requested \"extendedLagrangian\".\n"); + error_code |= cvm::error("Error: restart file does not contain " + "\"extended_x\" or \"extended_v\" for the colvar \""+ + name+"\", but you requested \"extendedLagrangian\".\n", + COLVARS_INPUT_ERROR); } x_reported = x_ext; } else { @@ -2319,9 +2368,10 @@ std::istream & colvar::read_state(std::istream &is) if ( !(get_keyval(conf, "v", v_fdiff, colvarvalue(x.type()), colvarparse::parse_silent)) ) { - cvm::log("Error: restart file does not contain " - "the velocity for the colvar \""+ - name+"\", but you requested \"outputVelocity\".\n"); + error_code |= cvm::error("Error: restart file does not contain " + "the velocity for the colvar \""+ + name+"\", but you requested \"outputVelocity\".\n", + COLVARS_INPUT_ERROR); } if (is_enabled(f_cv_extended_Lagrangian)) { @@ -2331,6 +2381,41 @@ std::istream & colvar::read_state(std::istream &is) } } + return error_code; +} + + +cvm::memory_stream &colvar::read_state(cvm::memory_stream &is) +{ + auto const start_pos = is.tellg(); + std::string key, data; + if (is >> key) { + if (key == "colvar") { + // Read a formatted config string, then read the state parameters from it + if (is >> data) { + if (set_state_params(data) == COLVARS_OK) { + return is; + } + } + } + } + + auto const error_pos = is.tellg(); + + is.clear(); + is.seekg(start_pos); + is.setstate(std::ios::failbit); + + std::string error_msg("Error: in reading state data for colvar \"" + name + " at position " + + cvm::to_str(error_pos) + " in unformatted stream.\n"); + if (key.size() && key != "colvar") { + error_msg += "; the keyword read was \"" + key + "\", but \"colvar\" was expected"; + } + if (data.size()) { + error_msg += "; the configuration string read was not recognized"; + } + error_msg += ".\n"; + cvm::error(error_msg, COLVARS_INPUT_ERROR); return is; } @@ -2345,7 +2430,7 @@ std::istream & colvar::read_traj(std::istream &is) cvm::log("Error: in reading the value of colvar \""+ this->name+"\" from trajectory.\n"); is.clear(); - is.seekg(start_pos, std::ios::beg); + is.seekg(start_pos); is.setstate(std::ios::failbit); return is; } @@ -2385,10 +2470,23 @@ std::istream & colvar::read_traj(std::istream &is) // ******************** OUTPUT FUNCTIONS ******************** -std::ostream & colvar::write_state(std::ostream &os) { +std::ostream & colvar::write_state(std::ostream &os) const +{ + os << "colvar {\n" << get_state_params() << "}\n\n"; - os << "colvar {\n" - << " name " << name << "\n" + if (runave_outfile.size() > 0) { + cvm::main()->proxy->flush_output_stream(runave_outfile); + } + + return os; +} + + +std::string const colvar::get_state_params() const +{ + std::ostringstream os; + + os << " name " << name << "\n" << " x " << std::setprecision(cvm::cv_prec) << std::setw(cvm::cv_width) @@ -2412,7 +2510,13 @@ std::ostream & colvar::write_state(std::ostream &os) { << v_reported << "\n"; } - os << "}\n\n"; + return os.str(); +} + + +cvm::memory_stream & colvar::write_state(cvm::memory_stream &os) const +{ + os << std::string("colvar") << get_state_params(); if (runave_outfile.size() > 0) { cvm::main()->proxy->flush_output_stream(runave_outfile); @@ -2875,14 +2979,11 @@ int colvar::calc_runave() runave_variance *= 1.0 / cvm::real(runave_length-1); if (runave_outfile.size() > 0) { - std::ostream &runave_os = proxy->output_stream(runave_outfile); - runave_os << std::setw(cvm::it_width) << cvm::step_relative() - << " " - << std::setprecision(cvm::cv_prec) - << std::setw(cvm::cv_width) - << runave << " " - << std::setprecision(cvm::cv_prec) - << std::setw(cvm::cv_width) + std::ostream &runave_os = + proxy->output_stream(runave_outfile, "running average output file"); + runave_os << std::setw(cvm::it_width) << cvm::step_relative() << " " + << std::setprecision(cvm::cv_prec) << std::setw(cvm::cv_width) << runave << " " + << std::setprecision(cvm::cv_prec) << std::setw(cvm::cv_width) << cvm::sqrt(runave_variance) << "\n"; } } diff --git a/lib/colvars/colvar.h b/lib/colvars/colvar.h index 9af26dedd3..443e1e4bdd 100644 --- a/lib/colvars/colvar.h +++ b/lib/colvars/colvar.h @@ -10,12 +10,11 @@ #ifndef COLVAR_H #define COLVAR_H -#include - -#if (__cplusplus >= 201103L) -#include #include -#endif +#include +#include +#include +#include #include "colvarmodule.h" #include "colvarvalue.h" @@ -91,7 +90,7 @@ public: /// calculations, \link colvarbias_abf \endlink, it is used to /// calculate the grid spacing in the direction of this collective /// variable. - cvm::real width; + cvm::real width = 1.0; /// \brief Implementation of the feature list for colvar static std::vector cv_features; @@ -184,13 +183,13 @@ protected: /// Previous velocity of the restraint center colvarvalue prev_v_ext; /// Mass of the restraint center - cvm::real ext_mass; + cvm::real ext_mass = 0.0; /// Restraint force constant - cvm::real ext_force_k; + cvm::real ext_force_k = 0.0; /// Friction coefficient for Langevin extended dynamics - cvm::real ext_gamma; + cvm::real ext_gamma = 0.0; /// Amplitude of Gaussian white noise for Langevin extended dynamics - cvm::real ext_sigma; + cvm::real ext_sigma = 0.0; /// \brief Applied force on extended DOF, for output (unscaled if using MTS) colvarvalue fr; @@ -224,14 +223,14 @@ public: colvarvalue ft; /// Period, if this variable is periodic - cvm::real period; + cvm::real period = 0.0; /// Center of wrapping, if this variable is periodic - cvm::real wrap_center; + cvm::real wrap_center = 0.0; /// \brief Expand the boundaries of multiples of width, to keep the /// value always within range - bool expand_boundaries; + bool expand_boundaries = false; /// \brief Location of the lower boundary colvarvalue lower_boundary; @@ -252,6 +251,9 @@ public: /// Main init function int init(std::string const &conf); + /// Populate the map of available CVC types + void define_component_types(); + /// Parse the CVC configuration and allocate their data int init_components(std::string const &conf); @@ -271,17 +273,13 @@ public: virtual int init_dependencies(); private: - /// Parse the CVC configuration for all components of a certain type - template int init_components_type(std::string const & conf, - char const *def_desc, - char const *def_config_key); -#if (__cplusplus >= 201103L) - /// For the C++11 case, the names of all available components are - /// registered in the global map at first, and then the CVC configuration - /// is parsed by this function - int init_components_type_from_global_map(const std::string& conf, - const char* def_config_key); -#endif + + /// Declare an available CVC type and its description, register them in the global map + template + void add_component_type(char const *description, char const *config_key); + + /// Initialize any CVC objects matching the given key + int init_components_type(const std::string &conf, const char *config_key); public: @@ -387,10 +385,10 @@ public: protected: /// \brief Number of CVC objects with an active flag - size_t n_active_cvcs; + size_t n_active_cvcs = 0; /// Sum of square coefficients for active cvcs - cvm::real active_cvc_square_norm; + cvm::real active_cvc_square_norm = 0.0; /// Update the sum of square coefficients for active cvcs void update_active_cvc_square_norm(); @@ -460,16 +458,35 @@ public: /// Write a label to the trajectory file (comment line) std::ostream & write_traj_label(std::ostream &os); - /// Read the collective variable from a restart file + /// Read the colvar's state from a formatted input stream std::istream & read_state(std::istream &is); - /// Write the collective variable to a restart file - std::ostream & write_state(std::ostream &os); + + /// Read the colvar's state from an unformatted input stream + cvm::memory_stream & read_state(cvm::memory_stream &is); + + /// Check the name of the bias vs. the given string, set the matching_state flag accordingly + int check_matching_state(std::string const &state_conf); + + /// Read the values of colvar mutable data from a string (used by both versions of read_state()) + int set_state_params(std::string const &state_conf); + + /// Write the state information of this colvar in a block of text, suitable for later parsing + std::string const get_state_params() const; + + /// Write the colvar's state to a formatted output stream + std::ostream & write_state(std::ostream &os) const; + + /// Write the colvar's state to an unformatted output stream + cvm::memory_stream & write_state(cvm::memory_stream &os) const; /// Write output files (if defined, e.g. in analysis mode) int write_output_files(); protected: + /// Flag used to tell if the state string being read is for this colvar + bool matching_state; + /// Previous value (to calculate velocities during analysis) colvarvalue x_old; @@ -554,15 +571,15 @@ protected: /// Current value of the running average colvarvalue runave; /// Current value of the square deviation from the running average - cvm::real runave_variance; + cvm::real runave_variance = 0.0; /// Calculate the running average and its standard deviation int calc_runave(); /// If extended Lagrangian active: colvar kinetic energy - cvm::real kinetic_energy; + cvm::real kinetic_energy = 0.0; /// If extended Lagrangian active: colvar harmonic potential - cvm::real potential_energy; + cvm::real potential_energy = 0.0; public: @@ -601,8 +618,9 @@ public: class dihedPC; class alch_lambda; class alch_Flambda; - class componentDisabled; class CartesianBasedPath; + class aspath; + class azpath; class gspath; class gzpath; class linearCombination; @@ -626,21 +644,19 @@ public: // components that do not handle any atoms directly class map_total; - /// getter of the global cvc map -#if (__cplusplus >= 201103L) /// A global mapping of cvc names to the cvc constructors - static const std::map>& get_global_cvc_map() { - return global_cvc_map; + static const std::map> &get_global_cvc_map() + { + return global_cvc_map; } -#endif /// \brief function for sorting cvcs by their names static bool compare_cvc(const colvar::cvc* const i, const colvar::cvc* const j); protected: - /// \brief Array of \link colvar::cvc \endlink objects - std::vector cvcs; + /// Array of components objects + std::vector> cvcs; /// \brief Flags to enable or disable cvcs at next colvar evaluation std::vector cvc_flags; @@ -671,10 +687,11 @@ protected: double dev_null; #endif -#if (__cplusplus >= 201103L) /// A global mapping of cvc names to the cvc constructors - static std::map> global_cvc_map; -#endif + static std::map> global_cvc_map; + + /// A global mapping of cvc names to the corresponding descriptions + static std::map global_cvc_desc_map; /// Volmap numeric IDs, one for each CVC (-1 if not available) std::vector volmap_ids_; @@ -762,4 +779,3 @@ inline void colvar::reset_bias_force() { } #endif - diff --git a/lib/colvars/colvar_arithmeticpath.h b/lib/colvars/colvar_arithmeticpath.h index bea86a1014..ee97390dfc 100644 --- a/lib/colvars/colvar_arithmeticpath.h +++ b/lib/colvars/colvar_arithmeticpath.h @@ -7,126 +7,84 @@ #include #include #include +#include namespace ArithmeticPathCV { using std::vector; -enum path_sz {S, Z}; - -template +template class ArithmeticPathBase { public: ArithmeticPathBase() {} - virtual ~ArithmeticPathBase() {} - virtual void initialize(size_t p_num_elements, size_t p_total_frames, double p_lambda, const vector& p_element, const vector& p_weights); - virtual void updateDistanceToReferenceFrames() = 0; - virtual void computeValue(); - virtual void computeDerivatives(); - virtual void compute(); - virtual void reComputeLambda(const vector& rmsd_between_refs); + ~ArithmeticPathBase() {} + void initialize(size_t p_num_elements, size_t p_total_frames, scalar_type p_lambda, const vector& p_weights); + void reComputeLambda(const vector& rmsd_between_refs); + template + void computeValue(const vector>& frame_element_distances, scalar_type *s = nullptr, scalar_type *z = nullptr); + // can only be called after computeValue() for element-wise derivatives and store derivatives of i-th frame to dsdx and dzdx + template + void computeDerivatives(const vector>& frame_element_distances, vector> *dsdx = nullptr, vector> *dzdx = nullptr); protected: scalar_type lambda; - vector weights; + vector squared_weights; size_t num_elements; size_t total_frames; - vector< vector > frame_element_distances; - scalar_type s; - scalar_type z; - vector dsdx; - vector dzdx; -private: - // intermediate variables - vector s_numerator_frame; - vector s_denominator_frame; - scalar_type numerator_s; - scalar_type denominator_s; + vector exponents; + scalar_type max_exponent; + scalar_type saved_exponent_sum; scalar_type normalization_factor; + scalar_type saved_s; }; -template -void ArithmeticPathBase::initialize(size_t p_num_elements, size_t p_total_frames, double p_lambda, const vector& p_element, const vector& p_weights) { +template +void ArithmeticPathBase::initialize(size_t p_num_elements, size_t p_total_frames, scalar_type p_lambda, const vector& p_weights) { lambda = p_lambda; - weights = p_weights; + for (size_t i = 0; i < p_weights.size(); ++i) squared_weights.push_back(p_weights[i] * p_weights[i]); num_elements = p_num_elements; total_frames = p_total_frames; - frame_element_distances.resize(total_frames, p_element); - for (size_t i_frame = 0; i_frame < frame_element_distances.size(); ++i_frame) { - for (size_t j_elem = 0; j_elem < num_elements; ++j_elem) { - frame_element_distances[i_frame][j_elem].reset(); - } - } - s = scalar_type(0); - z = scalar_type(0); - dsdx = p_element; - dzdx = p_element; - s_numerator_frame.resize(total_frames, scalar_type(0)); - s_denominator_frame.resize(total_frames, scalar_type(0)); - numerator_s = scalar_type(0); - denominator_s = scalar_type(0); + exponents.resize(total_frames); normalization_factor = 1.0 / static_cast(total_frames - 1); + saved_s = scalar_type(); + saved_exponent_sum = scalar_type(); + max_exponent = scalar_type(); } -template -void ArithmeticPathBase::computeValue() { - updateDistanceToReferenceFrames(); - numerator_s = scalar_type(0); - denominator_s = scalar_type(0); - for (size_t i_frame = 0; i_frame < frame_element_distances.size(); ++i_frame) { - scalar_type exponent_tmp = scalar_type(0); +template +template +void ArithmeticPathBase::computeValue( + const vector>& frame_element_distances, + scalar_type *s, scalar_type *z) +{ + for (size_t i_frame = 0; i_frame < total_frames; ++i_frame) { + scalar_type exponent_tmp = scalar_type(); for (size_t j_elem = 0; j_elem < num_elements; ++j_elem) { - exponent_tmp += weights[j_elem] * frame_element_distances[i_frame][j_elem] * weights[j_elem] * frame_element_distances[i_frame][j_elem]; + exponent_tmp += squared_weights[j_elem] * frame_element_distances[i_frame][j_elem] * frame_element_distances[i_frame][j_elem]; } - exponent_tmp = exponent_tmp * -1.0 * lambda; - // prevent underflow if the argument of cvm::exp is less than -708.4 - if (exponent_tmp > -708.4) { - exponent_tmp = cvm::exp(exponent_tmp); - } else { - exponent_tmp = 0; - } - numerator_s += static_cast(i_frame) * exponent_tmp; - denominator_s += exponent_tmp; - s_numerator_frame[i_frame] = static_cast(i_frame) * exponent_tmp; - s_denominator_frame[i_frame] = exponent_tmp; + exponents[i_frame] = exponent_tmp * -1.0 * lambda; + if (i_frame == 0 || exponents[i_frame] > max_exponent) max_exponent = exponents[i_frame]; } - s = numerator_s / denominator_s * normalization_factor; - z = -1.0 / lambda * cvm::logn(denominator_s); -} - -template -void ArithmeticPathBase::compute() { - computeValue(); - computeDerivatives(); -} - -template -void ArithmeticPathBase::computeDerivatives() { - for (size_t j_elem = 0; j_elem < num_elements; ++j_elem) { - element_type dsdxj_numerator_part1(dsdx[j_elem]); - element_type dsdxj_numerator_part2(dsdx[j_elem]); - element_type dzdxj_numerator(dsdx[j_elem]); - dsdxj_numerator_part1.reset(); - dsdxj_numerator_part2.reset(); - dzdxj_numerator.reset(); - for (size_t i_frame = 0; i_frame < frame_element_distances.size(); ++i_frame) { - element_type derivative_tmp = -2.0 * lambda * weights[j_elem] * weights[j_elem] * frame_element_distances[i_frame][j_elem]; - dsdxj_numerator_part1 += s_numerator_frame[i_frame] * derivative_tmp; - dsdxj_numerator_part2 += s_denominator_frame[i_frame] * derivative_tmp; - dzdxj_numerator += s_denominator_frame[i_frame] * derivative_tmp; - } - dsdxj_numerator_part1 *= denominator_s; - dsdxj_numerator_part2 *= numerator_s; - if ((dsdxj_numerator_part1 - dsdxj_numerator_part2).norm() < std::numeric_limits::min()) { - dsdx[j_elem] = 0; - } else { - dsdx[j_elem] = (dsdxj_numerator_part1 - dsdxj_numerator_part2) / (denominator_s * denominator_s) * normalization_factor; - } - dzdx[j_elem] = -1.0 / lambda * dzdxj_numerator / denominator_s; + scalar_type log_sum_exp_0 = scalar_type(); + scalar_type log_sum_exp_1 = scalar_type(); + for (size_t i_frame = 0; i_frame < total_frames; ++i_frame) { + exponents[i_frame] = cvm::exp(exponents[i_frame] - max_exponent); + log_sum_exp_0 += exponents[i_frame]; + log_sum_exp_1 += i_frame * exponents[i_frame]; + } + saved_exponent_sum = log_sum_exp_0; + log_sum_exp_0 = max_exponent + cvm::logn(log_sum_exp_0); + log_sum_exp_1 = max_exponent + cvm::logn(log_sum_exp_1); + saved_s = normalization_factor * cvm::exp(log_sum_exp_1 - log_sum_exp_0); + if (s != nullptr) { + *s = saved_s; + } + if (z != nullptr) { + *z = -1.0 / lambda * log_sum_exp_0; } } -template -void ArithmeticPathBase::reComputeLambda(const vector& rmsd_between_refs) { +template +void ArithmeticPathBase::reComputeLambda(const vector& rmsd_between_refs) { scalar_type mean_square_displacements = 0.0; for (size_t i_frame = 1; i_frame < total_frames; ++i_frame) { cvm::log(std::string("Distance between frame ") + cvm::to_str(i_frame) + " and " + cvm::to_str(i_frame + 1) + " is " + cvm::to_str(rmsd_between_refs[i_frame - 1]) + std::string("\n")); @@ -135,6 +93,45 @@ void ArithmeticPathBase::reComputeLambda(c mean_square_displacements /= scalar_type(total_frames - 1); lambda = 1.0 / mean_square_displacements; } + +// frame-wise derivatives for frames using optimal rotation +template +template +void ArithmeticPathBase::computeDerivatives( + const vector>& frame_element_distances, + vector> *dsdx, + vector> *dzdx) +{ + vector softmax_out, tmps; + softmax_out.reserve(total_frames); + tmps.reserve(total_frames); + for (size_t i_frame = 0; i_frame < total_frames; ++i_frame) { + softmax_out.push_back(exponents[i_frame] / saved_exponent_sum); + tmps.push_back( + (static_cast(i_frame) - + static_cast(total_frames - 1) * saved_s) * + normalization_factor); + } + if (dsdx != nullptr) { + for (size_t i_frame = 0; i_frame < total_frames; ++i_frame) { + for (size_t j_elem = 0; j_elem < num_elements; ++j_elem) { + (*dsdx)[i_frame][j_elem] = + -2.0 * squared_weights[j_elem] * lambda * + frame_element_distances[i_frame][j_elem] * + softmax_out[i_frame] * tmps[i_frame]; + } + } + } + if (dzdx != nullptr) { + for (size_t i_frame = 0; i_frame < total_frames; ++i_frame) { + for (size_t j_elem = 0; j_elem < num_elements; ++j_elem) { + (*dzdx)[i_frame][j_elem] = + 2.0 * squared_weights[j_elem] * softmax_out[i_frame] * + frame_element_distances[i_frame][j_elem]; + } + } + } +} } #endif // ARITHMETICPATHCV_H diff --git a/lib/colvars/colvar_geometricpath.h b/lib/colvars/colvar_geometricpath.h index 9ff78261f2..51f97bb675 100644 --- a/lib/colvars/colvar_geometricpath.h +++ b/lib/colvars/colvar_geometricpath.h @@ -8,12 +8,13 @@ // Colvars repository at GitHub. +#include +#include +#include +#include + #include "colvarmodule.h" -#include -#include -#include -#include namespace GeometricPathCV { @@ -171,10 +172,14 @@ void GeometricPathBase::determineClosestFr sign = -1; } if (cvm::fabs(static_cast(frame_index[0]) - static_cast(frame_index[1])) > 1) { - std::cout << "Warning: Geometrical pathCV relies on the assumption that the second closest frame is the neighbouring frame\n"; - std::cout << " Please check your configuration or increase restraint on z(σ)\n"; + std::string message( + "Warning: Geometrical pathCV relies on the assumption that the second closest frame is " + "the neighbouring frame\n" + " Please check your configuration or increase restraint on z(σ)\n"); for (size_t i_frame = 0; i_frame < frame_index.size(); ++i_frame) { - std::cout << "Frame index: " << frame_index[i_frame] << " ; optimal RMSD = " << frame_distances[frame_index[i_frame]] << "\n"; + message += "Frame index: " + cvm::to_str(frame_index[i_frame]) + + " ; optimal RMSD = " + cvm::to_str(frame_distances[frame_index[i_frame]]) + + "\n"; } } min_frame_index_1 = frame_index[0]; // s_m diff --git a/lib/colvars/colvar_neuralnetworkcompute.cpp b/lib/colvars/colvar_neuralnetworkcompute.cpp index a1ad717946..b77db0cfa3 100644 --- a/lib/colvars/colvar_neuralnetworkcompute.cpp +++ b/lib/colvars/colvar_neuralnetworkcompute.cpp @@ -10,7 +10,6 @@ #include #include -#if (__cplusplus >= 201103L) #include "colvar_neuralnetworkcompute.h" #include "colvarparse.h" #include "colvarproxy.h" @@ -272,9 +271,12 @@ std::vector> neuralNetworkCompute::multiply_matrix(const std const size_t t = B[0].size(); std::vector> C(m, std::vector(t, 0.0)); for (size_t i = 0; i < m; ++i) { - for (size_t j = 0; j < t; ++j) { - for (size_t k = 0; k < n; ++k) { - C[i][j] += A[i][k] * B[k][j]; + for (size_t k = 0; k < n; ++k) { + const auto tmp = A[i][k]; + auto& C_i = C[i]; + auto& B_k = B[k]; + for (size_t j = 0; j < t; ++j) { + C_i[j] += tmp * B_k[j]; } } } @@ -306,5 +308,3 @@ void neuralNetworkCompute::compute() { } } } - -#endif diff --git a/lib/colvars/colvar_neuralnetworkcompute.h b/lib/colvars/colvar_neuralnetworkcompute.h index 5a56887431..575ce3b40b 100644 --- a/lib/colvars/colvar_neuralnetworkcompute.h +++ b/lib/colvars/colvar_neuralnetworkcompute.h @@ -7,7 +7,6 @@ // If you wish to distribute your changes, please submit them to the // Colvars repository at GitHub. -#if (__cplusplus >= 201103L) #ifndef NEURALNETWORKCOMPUTE_H #define NEURALNETWORKCOMPUTE_H @@ -145,4 +144,3 @@ public: } #endif -#endif diff --git a/lib/colvars/colvar_rotation_derivative.h b/lib/colvars/colvar_rotation_derivative.h new file mode 100644 index 0000000000..50f4f1aa97 --- /dev/null +++ b/lib/colvars/colvar_rotation_derivative.h @@ -0,0 +1,627 @@ +#ifndef COLVAR_ROTATION_DERIVATIVE +#define COLVAR_ROTATION_DERIVATIVE + +#include "colvartypes.h" +#include +#include + +/// \brief Helper function for loading the ia-th atom in the vector pos to x, y and z (C++11 SFINAE is used) +template ::value, bool>::type = true> +inline void read_atom_coord( + size_t ia, const std::vector& pos, + cvm::real* x, cvm::real* y, cvm::real* z) { + *x = pos[ia].x; + *y = pos[ia].y; + *z = pos[ia].z; +} + +template ::value, bool>::type = true> +inline void read_atom_coord( + size_t ia, const std::vector& pos, + cvm::real* x, cvm::real* y, cvm::real* z) { + *x = pos[ia].pos.x; + *y = pos[ia].pos.y; + *z = pos[ia].pos.z; +} + +/// \brief Helper enum class for specifying options in rotation_derivative::prepare_derivative +enum class rotation_derivative_dldq { + /// Require the derivative of the leading eigenvalue with respect to the atom coordinats + use_dl = 1 << 0, + /// Require the derivative of the leading eigenvector with respect to the atom coordinats + use_dq = 1 << 1 +}; + +inline constexpr rotation_derivative_dldq operator|(rotation_derivative_dldq Lhs, rotation_derivative_dldq Rhs) { + return static_cast( + static_cast::type>(Lhs) | + static_cast::type>(Rhs)); +} + +inline constexpr bool operator&(rotation_derivative_dldq Lhs, rotation_derivative_dldq Rhs) +{ + return (static_cast::type>(Lhs) & + static_cast::type>(Rhs)); +} + +/// \brief Helper class for calculating the derivative of rotation +template +struct rotation_derivative { + static_assert(std::is_same::value || std::is_same::value, + "class template rotation_derivative only supports cvm::atom_pos or cvm::atom types."); + static_assert(std::is_same::value || std::is_same::value, + "class template rotation_derivative only supports cvm::atom_pos or cvm::atom types."); + /// \brief Reference to the rotation + const cvm::rotation &m_rot; + /// \brief Reference to the atom positions of group 1 + const std::vector &m_pos1; + /// \brief Reference to the atom positions of group 2 + const std::vector &m_pos2; + /// \brief Temporary variable that will be updated if prepare_derivative called + cvm::real tmp_Q0Q0[4][4]; + cvm::real tmp_Q0Q0_L[4][4][4]; + /*! @brief Constructor of the cvm::rotation::derivative class + * @param[in] rot The cvm::rotation object (must have called + * `calc_optimal_rotation` before calling + * `calc_derivative_wrt_group1` and + * `calc_derivative_wrt_group2`) + * @param[in] pos1 The atom positions of group 1 + * @param[in] pos2 The atom positions of group 2 + */ + rotation_derivative( + const cvm::rotation &rot, + const std::vector &pos1, + const std::vector &pos2): + m_rot(rot), m_pos1(pos1), m_pos2(pos2) {}; + /*! @brief This function must be called before `calc_derivative_wrt_group1` + * and `calc_derivative_wrt_group2` in order to prepare the tmp_Q0Q0 + * and tmp_Q0Q0_L. + * @param[in] require_dl_dq Require the calculation of the derivatives of L or/and Q + * with respect to atoms. + */ + void prepare_derivative(rotation_derivative_dldq require_dl_dq) { + if (require_dl_dq & rotation_derivative_dldq::use_dl) { + const auto &Q0 = m_rot.S_eigvec[0]; + tmp_Q0Q0[0][0] = Q0[0] * Q0[0]; + tmp_Q0Q0[0][1] = Q0[0] * Q0[1]; + tmp_Q0Q0[0][2] = Q0[0] * Q0[2]; + tmp_Q0Q0[0][3] = Q0[0] * Q0[3]; + tmp_Q0Q0[1][0] = Q0[1] * Q0[0]; + tmp_Q0Q0[1][1] = Q0[1] * Q0[1]; + tmp_Q0Q0[1][2] = Q0[1] * Q0[2]; + tmp_Q0Q0[1][3] = Q0[1] * Q0[3]; + tmp_Q0Q0[2][0] = Q0[2] * Q0[0]; + tmp_Q0Q0[2][1] = Q0[2] * Q0[1]; + tmp_Q0Q0[2][2] = Q0[2] * Q0[2]; + tmp_Q0Q0[2][3] = Q0[2] * Q0[3]; + tmp_Q0Q0[3][0] = Q0[3] * Q0[0]; + tmp_Q0Q0[3][1] = Q0[3] * Q0[1]; + tmp_Q0Q0[3][2] = Q0[3] * Q0[2]; + tmp_Q0Q0[3][3] = Q0[3] * Q0[3]; + } + if (require_dl_dq & rotation_derivative_dldq::use_dq) { + const auto &Q0 = m_rot.S_eigvec[0]; + const auto &Q1 = m_rot.S_eigvec[1]; + const auto &Q2 = m_rot.S_eigvec[2]; + const auto &Q3 = m_rot.S_eigvec[3]; + cvm::real const L0 = m_rot.S_eigval[0]; + cvm::real const L1 = m_rot.S_eigval[1]; + cvm::real const L2 = m_rot.S_eigval[2]; + cvm::real const L3 = m_rot.S_eigval[3]; + + tmp_Q0Q0_L[0][0][0] = (Q1[0] * Q0[0]) / (L0-L1) * Q1[0] + + (Q2[0] * Q0[0]) / (L0-L2) * Q2[0] + + (Q3[0] * Q0[0]) / (L0-L3) * Q3[0]; + tmp_Q0Q0_L[1][0][0] = (Q1[0] * Q0[0]) / (L0-L1) * Q1[1] + + (Q2[0] * Q0[0]) / (L0-L2) * Q2[1] + + (Q3[0] * Q0[0]) / (L0-L3) * Q3[1]; + tmp_Q0Q0_L[2][0][0] = (Q1[0] * Q0[0]) / (L0-L1) * Q1[2] + + (Q2[0] * Q0[0]) / (L0-L2) * Q2[2] + + (Q3[0] * Q0[0]) / (L0-L3) * Q3[2]; + tmp_Q0Q0_L[3][0][0] = (Q1[0] * Q0[0]) / (L0-L1) * Q1[3] + + (Q2[0] * Q0[0]) / (L0-L2) * Q2[3] + + (Q3[0] * Q0[0]) / (L0-L3) * Q3[3]; + + tmp_Q0Q0_L[0][0][1] = (Q1[0] * Q0[1]) / (L0-L1) * Q1[0] + + (Q2[0] * Q0[1]) / (L0-L2) * Q2[0] + + (Q3[0] * Q0[1]) / (L0-L3) * Q3[0]; + tmp_Q0Q0_L[1][0][1] = (Q1[0] * Q0[1]) / (L0-L1) * Q1[1] + + (Q2[0] * Q0[1]) / (L0-L2) * Q2[1] + + (Q3[0] * Q0[1]) / (L0-L3) * Q3[1]; + tmp_Q0Q0_L[2][0][1] = (Q1[0] * Q0[1]) / (L0-L1) * Q1[2] + + (Q2[0] * Q0[1]) / (L0-L2) * Q2[2] + + (Q3[0] * Q0[1]) / (L0-L3) * Q3[2]; + tmp_Q0Q0_L[3][0][1] = (Q1[0] * Q0[1]) / (L0-L1) * Q1[3] + + (Q2[0] * Q0[1]) / (L0-L2) * Q2[3] + + (Q3[0] * Q0[1]) / (L0-L3) * Q3[3]; + + + tmp_Q0Q0_L[0][0][2] = (Q1[0] * Q0[2]) / (L0-L1) * Q1[0] + + (Q2[0] * Q0[2]) / (L0-L2) * Q2[0] + + (Q3[0] * Q0[2]) / (L0-L3) * Q3[0]; + tmp_Q0Q0_L[1][0][2] = (Q1[0] * Q0[2]) / (L0-L1) * Q1[1] + + (Q2[0] * Q0[2]) / (L0-L2) * Q2[1] + + (Q3[0] * Q0[2]) / (L0-L3) * Q3[1]; + tmp_Q0Q0_L[2][0][2] = (Q1[0] * Q0[2]) / (L0-L1) * Q1[2] + + (Q2[0] * Q0[2]) / (L0-L2) * Q2[2] + + (Q3[0] * Q0[2]) / (L0-L3) * Q3[2]; + tmp_Q0Q0_L[3][0][2] = (Q1[0] * Q0[2]) / (L0-L1) * Q1[3] + + (Q2[0] * Q0[2]) / (L0-L2) * Q2[3] + + (Q3[0] * Q0[2]) / (L0-L3) * Q3[3]; + + tmp_Q0Q0_L[0][0][3] = (Q1[0] * Q0[3]) / (L0-L1) * Q1[0] + + (Q2[0] * Q0[3]) / (L0-L2) * Q2[0] + + (Q3[0] * Q0[3]) / (L0-L3) * Q3[0]; + tmp_Q0Q0_L[1][0][3] = (Q1[0] * Q0[3]) / (L0-L1) * Q1[1] + + (Q2[0] * Q0[3]) / (L0-L2) * Q2[1] + + (Q3[0] * Q0[3]) / (L0-L3) * Q3[1]; + tmp_Q0Q0_L[2][0][3] = (Q1[0] * Q0[3]) / (L0-L1) * Q1[2] + + (Q2[0] * Q0[3]) / (L0-L2) * Q2[2] + + (Q3[0] * Q0[3]) / (L0-L3) * Q3[2]; + tmp_Q0Q0_L[3][0][3] = (Q1[0] * Q0[3]) / (L0-L1) * Q1[3] + + (Q2[0] * Q0[3]) / (L0-L2) * Q2[3] + + (Q3[0] * Q0[3]) / (L0-L3) * Q3[3]; + + tmp_Q0Q0_L[0][1][0] = (Q1[1] * Q0[0]) / (L0-L1) * Q1[0] + + (Q2[1] * Q0[0]) / (L0-L2) * Q2[0] + + (Q3[1] * Q0[0]) / (L0-L3) * Q3[0]; + tmp_Q0Q0_L[1][1][0] = (Q1[1] * Q0[0]) / (L0-L1) * Q1[1] + + (Q2[1] * Q0[0]) / (L0-L2) * Q2[1] + + (Q3[1] * Q0[0]) / (L0-L3) * Q3[1]; + tmp_Q0Q0_L[2][1][0] = (Q1[1] * Q0[0]) / (L0-L1) * Q1[2] + + (Q2[1] * Q0[0]) / (L0-L2) * Q2[2] + + (Q3[1] * Q0[0]) / (L0-L3) * Q3[2]; + tmp_Q0Q0_L[3][1][0] = (Q1[1] * Q0[0]) / (L0-L1) * Q1[3] + + (Q2[1] * Q0[0]) / (L0-L2) * Q2[3] + + (Q3[1] * Q0[0]) / (L0-L3) * Q3[3]; + + tmp_Q0Q0_L[0][1][1] = (Q1[1] * Q0[1]) / (L0-L1) * Q1[0] + + (Q2[1] * Q0[1]) / (L0-L2) * Q2[0] + + (Q3[1] * Q0[1]) / (L0-L3) * Q3[0]; + tmp_Q0Q0_L[1][1][1] = (Q1[1] * Q0[1]) / (L0-L1) * Q1[1] + + (Q2[1] * Q0[1]) / (L0-L2) * Q2[1] + + (Q3[1] * Q0[1]) / (L0-L3) * Q3[1]; + tmp_Q0Q0_L[2][1][1] = (Q1[1] * Q0[1]) / (L0-L1) * Q1[2] + + (Q2[1] * Q0[1]) / (L0-L2) * Q2[2] + + (Q3[1] * Q0[1]) / (L0-L3) * Q3[2]; + tmp_Q0Q0_L[3][1][1] = (Q1[1] * Q0[1]) / (L0-L1) * Q1[3] + + (Q2[1] * Q0[1]) / (L0-L2) * Q2[3] + + (Q3[1] * Q0[1]) / (L0-L3) * Q3[3]; + + tmp_Q0Q0_L[0][1][2] = (Q1[1] * Q0[2]) / (L0-L1) * Q1[0] + + (Q2[1] * Q0[2]) / (L0-L2) * Q2[0] + + (Q3[1] * Q0[2]) / (L0-L3) * Q3[0]; + tmp_Q0Q0_L[1][1][2] = (Q1[1] * Q0[2]) / (L0-L1) * Q1[1] + + (Q2[1] * Q0[2]) / (L0-L2) * Q2[1] + + (Q3[1] * Q0[2]) / (L0-L3) * Q3[1]; + tmp_Q0Q0_L[2][1][2] = (Q1[1] * Q0[2]) / (L0-L1) * Q1[2] + + (Q2[1] * Q0[2]) / (L0-L2) * Q2[2] + + (Q3[1] * Q0[2]) / (L0-L3) * Q3[2]; + tmp_Q0Q0_L[3][1][2] = (Q1[1] * Q0[2]) / (L0-L1) * Q1[3] + + (Q2[1] * Q0[2]) / (L0-L2) * Q2[3] + + (Q3[1] * Q0[2]) / (L0-L3) * Q3[3]; + + tmp_Q0Q0_L[0][1][3] = (Q1[1] * Q0[3]) / (L0-L1) * Q1[0] + + (Q2[1] * Q0[3]) / (L0-L2) * Q2[0] + + (Q3[1] * Q0[3]) / (L0-L3) * Q3[0]; + tmp_Q0Q0_L[1][1][3] = (Q1[1] * Q0[3]) / (L0-L1) * Q1[1] + + (Q2[1] * Q0[3]) / (L0-L2) * Q2[1] + + (Q3[1] * Q0[3]) / (L0-L3) * Q3[1]; + tmp_Q0Q0_L[2][1][3] = (Q1[1] * Q0[3]) / (L0-L1) * Q1[2] + + (Q2[1] * Q0[3]) / (L0-L2) * Q2[2] + + (Q3[1] * Q0[3]) / (L0-L3) * Q3[2]; + tmp_Q0Q0_L[3][1][3] = (Q1[1] * Q0[3]) / (L0-L1) * Q1[3] + + (Q2[1] * Q0[3]) / (L0-L2) * Q2[3] + + (Q3[1] * Q0[3]) / (L0-L3) * Q3[3]; + + + tmp_Q0Q0_L[0][2][0] = (Q1[2] * Q0[0]) / (L0-L1) * Q1[0] + + (Q2[2] * Q0[0]) / (L0-L2) * Q2[0] + + (Q3[2] * Q0[0]) / (L0-L3) * Q3[0]; + tmp_Q0Q0_L[1][2][0] = (Q1[2] * Q0[0]) / (L0-L1) * Q1[1] + + (Q2[2] * Q0[0]) / (L0-L2) * Q2[1] + + (Q3[2] * Q0[0]) / (L0-L3) * Q3[1]; + tmp_Q0Q0_L[2][2][0] = (Q1[2] * Q0[0]) / (L0-L1) * Q1[2] + + (Q2[2] * Q0[0]) / (L0-L2) * Q2[2] + + (Q3[2] * Q0[0]) / (L0-L3) * Q3[2]; + tmp_Q0Q0_L[3][2][0] = (Q1[2] * Q0[0]) / (L0-L1) * Q1[3] + + (Q2[2] * Q0[0]) / (L0-L2) * Q2[3] + + (Q3[2] * Q0[0]) / (L0-L3) * Q3[3]; + + tmp_Q0Q0_L[0][2][1] = (Q1[2] * Q0[1]) / (L0-L1) * Q1[0] + + (Q2[2] * Q0[1]) / (L0-L2) * Q2[0] + + (Q3[2] * Q0[1]) / (L0-L3) * Q3[0]; + tmp_Q0Q0_L[1][2][1] = (Q1[2] * Q0[1]) / (L0-L1) * Q1[1] + + (Q2[2] * Q0[1]) / (L0-L2) * Q2[1] + + (Q3[2] * Q0[1]) / (L0-L3) * Q3[1]; + tmp_Q0Q0_L[2][2][1] = (Q1[2] * Q0[1]) / (L0-L1) * Q1[2] + + (Q2[2] * Q0[1]) / (L0-L2) * Q2[2] + + (Q3[2] * Q0[1]) / (L0-L3) * Q3[2]; + tmp_Q0Q0_L[3][2][1] = (Q1[2] * Q0[1]) / (L0-L1) * Q1[3] + + (Q2[2] * Q0[1]) / (L0-L2) * Q2[3] + + (Q3[2] * Q0[1]) / (L0-L3) * Q3[3]; + + tmp_Q0Q0_L[0][2][2] = (Q1[2] * Q0[2]) / (L0-L1) * Q1[0] + + (Q2[2] * Q0[2]) / (L0-L2) * Q2[0] + + (Q3[2] * Q0[2]) / (L0-L3) * Q3[0]; + tmp_Q0Q0_L[1][2][2] = (Q1[2] * Q0[2]) / (L0-L1) * Q1[1] + + (Q2[2] * Q0[2]) / (L0-L2) * Q2[1] + + (Q3[2] * Q0[2]) / (L0-L3) * Q3[1]; + tmp_Q0Q0_L[2][2][2] = (Q1[2] * Q0[2]) / (L0-L1) * Q1[2] + + (Q2[2] * Q0[2]) / (L0-L2) * Q2[2] + + (Q3[2] * Q0[2]) / (L0-L3) * Q3[2]; + tmp_Q0Q0_L[3][2][2] = (Q1[2] * Q0[2]) / (L0-L1) * Q1[3] + + (Q2[2] * Q0[2]) / (L0-L2) * Q2[3] + + (Q3[2] * Q0[2]) / (L0-L3) * Q3[3]; + + tmp_Q0Q0_L[0][2][3] = (Q1[2] * Q0[3]) / (L0-L1) * Q1[0] + + (Q2[2] * Q0[3]) / (L0-L2) * Q2[0] + + (Q3[2] * Q0[3]) / (L0-L3) * Q3[0]; + tmp_Q0Q0_L[1][2][3] = (Q1[2] * Q0[3]) / (L0-L1) * Q1[1] + + (Q2[2] * Q0[3]) / (L0-L2) * Q2[1] + + (Q3[2] * Q0[3]) / (L0-L3) * Q3[1]; + tmp_Q0Q0_L[2][2][3] = (Q1[2] * Q0[3]) / (L0-L1) * Q1[2] + + (Q2[2] * Q0[3]) / (L0-L2) * Q2[2] + + (Q3[2] * Q0[3]) / (L0-L3) * Q3[2]; + tmp_Q0Q0_L[3][2][3] = (Q1[2] * Q0[3]) / (L0-L1) * Q1[3] + + (Q2[2] * Q0[3]) / (L0-L2) * Q2[3] + + (Q3[2] * Q0[3]) / (L0-L3) * Q3[3]; + + tmp_Q0Q0_L[0][3][0] = (Q1[3] * Q0[0]) / (L0-L1) * Q1[0] + + (Q2[3] * Q0[0]) / (L0-L2) * Q2[0] + + (Q3[3] * Q0[0]) / (L0-L3) * Q3[0]; + tmp_Q0Q0_L[1][3][0] = (Q1[3] * Q0[0]) / (L0-L1) * Q1[1] + + (Q2[3] * Q0[0]) / (L0-L2) * Q2[1] + + (Q3[3] * Q0[0]) / (L0-L3) * Q3[1]; + tmp_Q0Q0_L[2][3][0] = (Q1[3] * Q0[0]) / (L0-L1) * Q1[2] + + (Q2[3] * Q0[0]) / (L0-L2) * Q2[2] + + (Q3[3] * Q0[0]) / (L0-L3) * Q3[2]; + tmp_Q0Q0_L[3][3][0] = (Q1[3] * Q0[0]) / (L0-L1) * Q1[3] + + (Q2[3] * Q0[0]) / (L0-L2) * Q2[3] + + (Q3[3] * Q0[0]) / (L0-L3) * Q3[3]; + + tmp_Q0Q0_L[0][3][1] = (Q1[3] * Q0[1]) / (L0-L1) * Q1[0] + + (Q2[3] * Q0[1]) / (L0-L2) * Q2[0] + + (Q3[3] * Q0[1]) / (L0-L3) * Q3[0]; + tmp_Q0Q0_L[1][3][1] = (Q1[3] * Q0[1]) / (L0-L1) * Q1[1] + + (Q2[3] * Q0[1]) / (L0-L2) * Q2[1] + + (Q3[3] * Q0[1]) / (L0-L3) * Q3[1]; + tmp_Q0Q0_L[2][3][1] = (Q1[3] * Q0[1]) / (L0-L1) * Q1[2] + + (Q2[3] * Q0[1]) / (L0-L2) * Q2[2] + + (Q3[3] * Q0[1]) / (L0-L3) * Q3[2]; + tmp_Q0Q0_L[3][3][1] = (Q1[3] * Q0[1]) / (L0-L1) * Q1[3] + + (Q2[3] * Q0[1]) / (L0-L2) * Q2[3] + + (Q3[3] * Q0[1]) / (L0-L3) * Q3[3]; + + tmp_Q0Q0_L[0][3][2] = (Q1[3] * Q0[2]) / (L0-L1) * Q1[0] + + (Q2[3] * Q0[2]) / (L0-L2) * Q2[0] + + (Q3[3] * Q0[2]) / (L0-L3) * Q3[0]; + tmp_Q0Q0_L[1][3][2] = (Q1[3] * Q0[2]) / (L0-L1) * Q1[1] + + (Q2[3] * Q0[2]) / (L0-L2) * Q2[1] + + (Q3[3] * Q0[2]) / (L0-L3) * Q3[1]; + tmp_Q0Q0_L[2][3][2] = (Q1[3] * Q0[2]) / (L0-L1) * Q1[2] + + (Q2[3] * Q0[2]) / (L0-L2) * Q2[2] + + (Q3[3] * Q0[2]) / (L0-L3) * Q3[2]; + tmp_Q0Q0_L[3][3][2] = (Q1[3] * Q0[2]) / (L0-L1) * Q1[3] + + (Q2[3] * Q0[2]) / (L0-L2) * Q2[3] + + (Q3[3] * Q0[2]) / (L0-L3) * Q3[3]; + + tmp_Q0Q0_L[0][3][3] = (Q1[3] * Q0[3]) / (L0-L1) * Q1[0] + + (Q2[3] * Q0[3]) / (L0-L2) * Q2[0] + + (Q3[3] * Q0[3]) / (L0-L3) * Q3[0]; + tmp_Q0Q0_L[1][3][3] = (Q1[3] * Q0[3]) / (L0-L1) * Q1[1] + + (Q2[3] * Q0[3]) / (L0-L2) * Q2[1] + + (Q3[3] * Q0[3]) / (L0-L3) * Q3[1]; + tmp_Q0Q0_L[2][3][3] = (Q1[3] * Q0[3]) / (L0-L1) * Q1[2] + + (Q2[3] * Q0[3]) / (L0-L2) * Q2[2] + + (Q3[3] * Q0[3]) / (L0-L3) * Q3[2]; + tmp_Q0Q0_L[3][3][3] = (Q1[3] * Q0[3]) / (L0-L1) * Q1[3] + + (Q2[3] * Q0[3]) / (L0-L2) * Q2[3] + + (Q3[3] * Q0[3]) / (L0-L3) * Q3[3]; + } + } + /*! @brief Actual implementation of the derivative calculation + * @param[in] ds The derivative of matrix S with respect to an atom of + * either group 1 or group 2 + * @param[out] dl0_out The output of derivative of L + * @param[out] dq0_out The output of derivative of Q + * @param[out] ds_out The output of derivative of overlap matrix S + */ + void calc_derivative_impl( + const cvm::rvector (&ds)[4][4], + cvm::rvector* const dl0_out, + cvm::vector1d* const dq0_out, + cvm::matrix2d* const ds_out) const { + if (ds_out != nullptr) { + // this code path is for debug_gradients, so not necessary to unroll the loop + *ds_out = cvm::matrix2d(4, 4); + for (int i = 0; i < 4; ++i) { + for (int j = 0; j < 4; ++j) { + (*ds_out)[i][j] = ds[i][j]; + } + } + } + if (dl0_out != nullptr) { + /* manually loop unrolling of the following loop: + dl0_1.reset(); + for (size_t i = 0; i < 4; i++) { + for (size_t j = 0; j < 4; j++) { + dl0_1 += Q0[i] * ds_1[i][j] * Q0[j]; + } + } + */ + *dl0_out = tmp_Q0Q0[0][0] * ds[0][0] + + tmp_Q0Q0[0][1] * ds[0][1] + + tmp_Q0Q0[0][2] * ds[0][2] + + tmp_Q0Q0[0][3] * ds[0][3] + + tmp_Q0Q0[1][0] * ds[1][0] + + tmp_Q0Q0[1][1] * ds[1][1] + + tmp_Q0Q0[1][2] * ds[1][2] + + tmp_Q0Q0[1][3] * ds[1][3] + + tmp_Q0Q0[2][0] * ds[2][0] + + tmp_Q0Q0[2][1] * ds[2][1] + + tmp_Q0Q0[2][2] * ds[2][2] + + tmp_Q0Q0[2][3] * ds[2][3] + + tmp_Q0Q0[3][0] * ds[3][0] + + tmp_Q0Q0[3][1] * ds[3][1] + + tmp_Q0Q0[3][2] * ds[3][2] + + tmp_Q0Q0[3][3] * ds[3][3]; + } + if (dq0_out != nullptr) { + // we can skip this check if a fixed-size array is used + if (dq0_out->size() != 4) dq0_out->resize(4); + /* manually loop unrolling of the following loop: + dq0_1.reset(); + for (size_t p = 0; p < 4; p++) { + for (size_t i = 0; i < 4; i++) { + for (size_t j = 0; j < 4; j++) { + dq0_1[p] += + (Q1[i] * ds_1[i][j] * Q0[j]) / (L0-L1) * Q1[p] + + (Q2[i] * ds_1[i][j] * Q0[j]) / (L0-L2) * Q2[p] + + (Q3[i] * ds_1[i][j] * Q0[j]) / (L0-L3) * Q3[p]; + } + } + } + */ + (*dq0_out)[0] = tmp_Q0Q0_L[0][0][0] * ds[0][0] + + tmp_Q0Q0_L[0][0][1] * ds[0][1] + + tmp_Q0Q0_L[0][0][2] * ds[0][2] + + tmp_Q0Q0_L[0][0][3] * ds[0][3] + + tmp_Q0Q0_L[0][1][0] * ds[1][0] + + tmp_Q0Q0_L[0][1][1] * ds[1][1] + + tmp_Q0Q0_L[0][1][2] * ds[1][2] + + tmp_Q0Q0_L[0][1][3] * ds[1][3] + + tmp_Q0Q0_L[0][2][0] * ds[2][0] + + tmp_Q0Q0_L[0][2][1] * ds[2][1] + + tmp_Q0Q0_L[0][2][2] * ds[2][2] + + tmp_Q0Q0_L[0][2][3] * ds[2][3] + + tmp_Q0Q0_L[0][3][0] * ds[3][0] + + tmp_Q0Q0_L[0][3][1] * ds[3][1] + + tmp_Q0Q0_L[0][3][2] * ds[3][2] + + tmp_Q0Q0_L[0][3][3] * ds[3][3]; + + (*dq0_out)[1] = tmp_Q0Q0_L[1][0][0] * ds[0][0] + + tmp_Q0Q0_L[1][0][1] * ds[0][1] + + tmp_Q0Q0_L[1][0][2] * ds[0][2] + + tmp_Q0Q0_L[1][0][3] * ds[0][3] + + tmp_Q0Q0_L[1][1][0] * ds[1][0] + + tmp_Q0Q0_L[1][1][1] * ds[1][1] + + tmp_Q0Q0_L[1][1][2] * ds[1][2] + + tmp_Q0Q0_L[1][1][3] * ds[1][3] + + tmp_Q0Q0_L[1][2][0] * ds[2][0] + + tmp_Q0Q0_L[1][2][1] * ds[2][1] + + tmp_Q0Q0_L[1][2][2] * ds[2][2] + + tmp_Q0Q0_L[1][2][3] * ds[2][3] + + tmp_Q0Q0_L[1][3][0] * ds[3][0] + + tmp_Q0Q0_L[1][3][1] * ds[3][1] + + tmp_Q0Q0_L[1][3][2] * ds[3][2] + + tmp_Q0Q0_L[1][3][3] * ds[3][3]; + + (*dq0_out)[2] = tmp_Q0Q0_L[2][0][0] * ds[0][0] + + tmp_Q0Q0_L[2][0][1] * ds[0][1] + + tmp_Q0Q0_L[2][0][2] * ds[0][2] + + tmp_Q0Q0_L[2][0][3] * ds[0][3] + + tmp_Q0Q0_L[2][1][0] * ds[1][0] + + tmp_Q0Q0_L[2][1][1] * ds[1][1] + + tmp_Q0Q0_L[2][1][2] * ds[1][2] + + tmp_Q0Q0_L[2][1][3] * ds[1][3] + + tmp_Q0Q0_L[2][2][0] * ds[2][0] + + tmp_Q0Q0_L[2][2][1] * ds[2][1] + + tmp_Q0Q0_L[2][2][2] * ds[2][2] + + tmp_Q0Q0_L[2][2][3] * ds[2][3] + + tmp_Q0Q0_L[2][3][0] * ds[3][0] + + tmp_Q0Q0_L[2][3][1] * ds[3][1] + + tmp_Q0Q0_L[2][3][2] * ds[3][2] + + tmp_Q0Q0_L[2][3][3] * ds[3][3]; + + (*dq0_out)[3] = tmp_Q0Q0_L[3][0][0] * ds[0][0] + + tmp_Q0Q0_L[3][0][1] * ds[0][1] + + tmp_Q0Q0_L[3][0][2] * ds[0][2] + + tmp_Q0Q0_L[3][0][3] * ds[0][3] + + tmp_Q0Q0_L[3][1][0] * ds[1][0] + + tmp_Q0Q0_L[3][1][1] * ds[1][1] + + tmp_Q0Q0_L[3][1][2] * ds[1][2] + + tmp_Q0Q0_L[3][1][3] * ds[1][3] + + tmp_Q0Q0_L[3][2][0] * ds[2][0] + + tmp_Q0Q0_L[3][2][1] * ds[2][1] + + tmp_Q0Q0_L[3][2][2] * ds[2][2] + + tmp_Q0Q0_L[3][2][3] * ds[2][3] + + tmp_Q0Q0_L[3][3][0] * ds[3][0] + + tmp_Q0Q0_L[3][3][1] * ds[3][1] + + tmp_Q0Q0_L[3][3][2] * ds[3][2] + + tmp_Q0Q0_L[3][3][3] * ds[3][3]; + } + } + /*! @brief Calculate the derivatives of S, the leading eigenvalue L and + * the leading eigenvector Q with respect to `m_pos1` + * @param[in] ia The index the of atom + * @param[out] dl0_1_out The output of derivative of L with respect to + * ia-th atom of group 1 + * @param[out] dq0_1_out The output of derivative of Q with respect to + * ia-th atom of group 1 + * @param[out] ds_1_out The output of derivative of overlap matrix S with + * respect to ia-th atom of group 1 + */ + void calc_derivative_wrt_group1( + size_t ia, cvm::rvector* const dl0_1_out = nullptr, + cvm::vector1d* const dq0_1_out = nullptr, + cvm::matrix2d* const ds_1_out = nullptr) const { + if (dl0_1_out == nullptr && dq0_1_out == nullptr) return; + cvm::real a2x, a2y, a2z; + // we can get rid of the helper function read_atom_coord if C++17 (constexpr) is available + read_atom_coord(ia, m_pos2, &a2x, &a2y, &a2z); + cvm::rvector ds_1[4][4]; + ds_1[0][0].set( a2x, a2y, a2z); + ds_1[1][0].set( 0.0, a2z, -a2y); + ds_1[0][1] = ds_1[1][0]; + ds_1[2][0].set(-a2z, 0.0, a2x); + ds_1[0][2] = ds_1[2][0]; + ds_1[3][0].set( a2y, -a2x, 0.0); + ds_1[0][3] = ds_1[3][0]; + ds_1[1][1].set( a2x, -a2y, -a2z); + ds_1[2][1].set( a2y, a2x, 0.0); + ds_1[1][2] = ds_1[2][1]; + ds_1[3][1].set( a2z, 0.0, a2x); + ds_1[1][3] = ds_1[3][1]; + ds_1[2][2].set(-a2x, a2y, -a2z); + ds_1[3][2].set( 0.0, a2z, a2y); + ds_1[2][3] = ds_1[3][2]; + ds_1[3][3].set(-a2x, -a2y, a2z); + calc_derivative_impl(ds_1, dl0_1_out, dq0_1_out, ds_1_out); + } + /*! @brief Calculate the derivatives of S, the leading eigenvalue L and + * the leading eigenvector Q with respect to `m_pos2` + * @param[in] ia The index the of atom + * @param[out] dl0_2_out The output of derivative of L with respect to + * ia-th atom of group 2 + * @param[out] dq0_2_out The output of derivative of Q with respect to + * ia-th atom of group 2 + * @param[out] ds_2_out The output of derivative of overlap matrix S with + * respect to ia-th atom of group 2 + */ + void calc_derivative_wrt_group2( + size_t ia, cvm::rvector* const dl0_2_out = nullptr, + cvm::vector1d* const dq0_2_out = nullptr, + cvm::matrix2d* const ds_2_out = nullptr) const { + if (dl0_2_out == nullptr && dq0_2_out == nullptr) return; + cvm::real a1x, a1y, a1z; + // we can get rid of the helper function read_atom_coord if C++17 (constexpr) is available + read_atom_coord(ia, m_pos1, &a1x, &a1y, &a1z); + cvm::rvector ds_2[4][4]; + ds_2[0][0].set( a1x, a1y, a1z); + ds_2[1][0].set( 0.0, -a1z, a1y); + ds_2[0][1] = ds_2[1][0]; + ds_2[2][0].set( a1z, 0.0, -a1x); + ds_2[0][2] = ds_2[2][0]; + ds_2[3][0].set(-a1y, a1x, 0.0); + ds_2[0][3] = ds_2[3][0]; + ds_2[1][1].set( a1x, -a1y, -a1z); + ds_2[2][1].set( a1y, a1x, 0.0); + ds_2[1][2] = ds_2[2][1]; + ds_2[3][1].set( a1z, 0.0, a1x); + ds_2[1][3] = ds_2[3][1]; + ds_2[2][2].set(-a1x, a1y, -a1z); + ds_2[3][2].set( 0.0, a1z, a1y); + ds_2[2][3] = ds_2[3][2]; + ds_2[3][3].set(-a1x, -a1y, a1z); + calc_derivative_impl(ds_2, dl0_2_out, dq0_2_out, ds_2_out); + } +}; + +/*! @brief Function for debugging gradients (allow using either + * std::vector or std::vector for + * pos1 and pos2) + * @param[in] pos1 Atom positions of group 1 + * @param[in] pos2 Atom positions of group 2 + */ +template +void debug_gradients( + cvm::rotation &rot, + const std::vector &pos1, + const std::vector &pos2) { + static_assert(std::is_same::value || std::is_same::value, ""); + static_assert(std::is_same::value || std::is_same::value, ""); + // eigenvalues and eigenvectors + cvm::real const L0 = rot.S_eigval[0]; + cvm::real const L1 = rot.S_eigval[1]; + cvm::real const L2 = rot.S_eigval[2]; + cvm::real const L3 = rot.S_eigval[3]; + cvm::quaternion const Q0(rot.S_eigvec[0]); + cvm::quaternion const Q1(rot.S_eigvec[1]); + cvm::quaternion const Q2(rot.S_eigvec[2]); + cvm::quaternion const Q3(rot.S_eigvec[3]); + + cvm::log("L0 = "+cvm::to_str(L0, cvm::cv_width, cvm::cv_prec)+ + ", Q0 = "+cvm::to_str(Q0, cvm::cv_width, cvm::cv_prec)+ + ", Q0*Q0 = "+cvm::to_str(Q0.inner(Q0), cvm::cv_width, cvm::cv_prec)+ + "\n"); + cvm::log("L1 = "+cvm::to_str(L1, cvm::cv_width, cvm::cv_prec)+ + ", Q1 = "+cvm::to_str(Q1, cvm::cv_width, cvm::cv_prec)+ + ", Q0*Q1 = "+cvm::to_str(Q0.inner(Q1), cvm::cv_width, cvm::cv_prec)+ + "\n"); + cvm::log("L2 = "+cvm::to_str(L2, cvm::cv_width, cvm::cv_prec)+ + ", Q2 = "+cvm::to_str(Q2, cvm::cv_width, cvm::cv_prec)+ + ", Q0*Q2 = "+cvm::to_str(Q0.inner(Q2), cvm::cv_width, cvm::cv_prec)+ + "\n"); + cvm::log("L3 = "+cvm::to_str(L3, cvm::cv_width, cvm::cv_prec)+ + ", Q3 = "+cvm::to_str(Q3, cvm::cv_width, cvm::cv_prec)+ + ", Q0*Q3 = "+cvm::to_str(Q0.inner(Q3), cvm::cv_width, cvm::cv_prec)+ + "\n"); + + rotation_derivative deriv(rot, pos1, pos2); + cvm::rvector dl0_2; + cvm::vector1d dq0_2(4); + cvm::matrix2d ds_2; +#ifdef COLVARS_LAMMPS + MathEigen::Jacobi *ecalc = + reinterpret_cast *>(rot.jacobi); +#endif + deriv.prepare_derivative(rotation_derivative_dldq::use_dl | rotation_derivative_dldq::use_dq); + cvm::real S_new[4][4]; + cvm::real S_new_eigval[4]; + cvm::real S_new_eigvec[4][4]; + for (size_t ia = 0; ia < pos2.size(); ++ia) { + // cvm::real const &a1x = pos1[ia].x; + // cvm::real const &a1y = pos1[ia].y; + // cvm::real const &a1z = pos1[ia].z; + deriv.calc_derivative_wrt_group2(ia, &dl0_2, &dq0_2, &ds_2); + // make an infitesimal move along each cartesian coordinate of + // this atom, and solve again the eigenvector problem + for (size_t comp = 0; comp < 3; comp++) { + std::memcpy(S_new, rot.S_backup, sizeof(cvm::real) * 4 * 4); + std::memset(S_new_eigval, 0, sizeof(cvm::real) * 4); + std::memset(S_new_eigvec, 0, sizeof(cvm::real) * 4 * 4); + for (size_t i = 0; i < 4; i++) { + for (size_t j = 0; j < 4; j++) { + S_new[i][j] += + colvarmodule::debug_gradients_step_size * ds_2[i][j][comp]; + } + } +#ifdef COLVARS_LAMMPS + ecalc->Diagonalize(S_new, S_new_eigval, S_new_eigvec); +#else + NR::diagonalize_matrix(S_new, S_new_eigval, S_new_eigvec); +#endif + cvm::real const &L0_new = S_new_eigval[0]; + cvm::quaternion const Q0_new(S_new_eigvec[0]); + + cvm::real const DL0 = (dl0_2[comp]) * colvarmodule::debug_gradients_step_size; + cvm::quaternion const DQ0(dq0_2[0][comp] * colvarmodule::debug_gradients_step_size, + dq0_2[1][comp] * colvarmodule::debug_gradients_step_size, + dq0_2[2][comp] * colvarmodule::debug_gradients_step_size, + dq0_2[3][comp] * colvarmodule::debug_gradients_step_size); + + cvm::log( "|(l_0+dl_0) - l_0^new|/l_0 = "+ + cvm::to_str(cvm::fabs(L0+DL0 - L0_new)/L0, cvm::cv_width, cvm::cv_prec)+ + ", |(q_0+dq_0) - q_0^new| = "+ + cvm::to_str((Q0+DQ0 - Q0_new).norm(), cvm::cv_width, cvm::cv_prec)+ + "\n"); + } + } +} + +#endif // COLVAR_ROTATION_DERIVATIVE diff --git a/lib/colvars/colvaratoms.cpp b/lib/colvars/colvaratoms.cpp index e31041ea6b..e15b9301a1 100644 --- a/lib/colvars/colvaratoms.cpp +++ b/lib/colvars/colvaratoms.cpp @@ -13,10 +13,12 @@ #include #include +#include "colvardeps.h" #include "colvarmodule.h" #include "colvarproxy.h" #include "colvarparse.h" #include "colvaratoms.h" +#include "colvar_rotation_derivative.h" cvm::atom::atom() @@ -118,6 +120,11 @@ cvm::atom_group::~atom_group() fitting_group = NULL; } + if (rot_deriv != nullptr) { + delete rot_deriv; + rot_deriv = nullptr; + } + cvm::main()->unregister_named_atom_group(this); } @@ -226,6 +233,7 @@ int cvm::atom_group::init() b_dummy = false; b_user_defined_fit = false; fitting_group = NULL; + rot_deriv = nullptr; noforce = false; @@ -278,7 +286,7 @@ int cvm::atom_group::init_dependencies() { // Initialize feature_states for each instance // default as unavailable, not enabled feature_states.reserve(f_ag_ntot); - for (i = 0; i < colvardeps::f_ag_ntot; i++) { + for (i = feature_states.size(); i < colvardeps::f_ag_ntot; i++) { feature_states.push_back(feature_state(false, false)); } @@ -317,6 +325,13 @@ int cvm::atom_group::setup() return COLVARS_OK; } +void cvm::atom_group::setup_rotation_derivative() { + if (rot_deriv != nullptr) delete rot_deriv; + rot_deriv = new rotation_derivative( + rot, fitting_group ? fitting_group->atoms : this->atoms, ref_pos + ); +} + void cvm::atom_group::update_total_mass() { @@ -383,7 +398,7 @@ int cvm::atom_group::parse(std::string const &group_conf) // } // colvarparse::Parse_Mode mode = parse_normal; - int parse_error = COLVARS_OK; + int error_code = COLVARS_OK; // Optional group name will let other groups reuse atom definition if (get_keyval(group_conf, "name", name)) { @@ -433,7 +448,7 @@ int cvm::atom_group::parse(std::string const &group_conf) cvm::error("Error: cannot find atom group with name " + atoms_of + ".\n"); return COLVARS_ERROR; } - parse_error |= add_atoms_of_group(ag); + error_code |= add_atoms_of_group(ag); } } @@ -447,7 +462,7 @@ int cvm::atom_group::parse(std::string const &group_conf) std::string numbers_conf = ""; size_t pos = 0; while (key_lookup(group_conf, "atomNumbers", &numbers_conf, &pos)) { - parse_error |= add_atom_numbers(numbers_conf); + error_code |= add_atom_numbers(numbers_conf); numbers_conf = ""; } } @@ -456,7 +471,7 @@ int cvm::atom_group::parse(std::string const &group_conf) std::string index_group_name; if (get_keyval(group_conf, "indexGroup", index_group_name)) { // use an index group from the index file read globally - parse_error |= add_index_group(index_group_name); + error_code |= add_index_group(index_group_name); } } @@ -465,7 +480,7 @@ int cvm::atom_group::parse(std::string const &group_conf) size_t pos = 0; while (key_lookup(group_conf, "atomNumbersRange", &range_conf, &pos)) { - parse_error |= add_atom_numbers_range(range_conf); + error_code |= add_atom_numbers_range(range_conf); range_conf = ""; } } @@ -492,7 +507,7 @@ int cvm::atom_group::parse(std::string const &group_conf) cvm::error("Error: more instances of \"atomNameResidueRange\" than " "values of \"psfSegID\".\n", COLVARS_INPUT_ERROR); } else { - parse_error |= add_atom_name_residue_range(psf_segids.size() ? + error_code |= add_atom_name_residue_range(psf_segids.size() ? *psii : std::string(""), range_conf); if (psf_segids.size()) psii++; } @@ -517,26 +532,26 @@ int cvm::atom_group::parse(std::string const &group_conf) cvm::error("Error: atomsColValue, if provided, must be non-zero.\n", COLVARS_INPUT_ERROR); } - // NOTE: calls to add_atom() and/or add_atom_id() are in the proxy-implemented function - parse_error |= cvm::load_atoms(atoms_file_name.c_str(), *this, atoms_col, atoms_col_value); + error_code |= cvm::main()->proxy->load_atoms_pdb(atoms_file_name.c_str(), *this, atoms_col, + atoms_col_value); } } // Catch any errors from all the initialization steps above - if (parse_error || cvm::get_error()) return (parse_error || cvm::get_error()); + if (error_code || cvm::get_error()) return (error_code || cvm::get_error()); // checks of doubly-counted atoms have been handled by add_atom() already if (get_keyval(group_conf, "dummyAtom", dummy_atom_pos, cvm::atom_pos())) { - parse_error |= set_dummy(); - parse_error |= set_dummy_pos(dummy_atom_pos); + error_code |= set_dummy(); + error_code |= set_dummy_pos(dummy_atom_pos); } else { if (!(atoms_ids.size())) { - parse_error |= cvm::error("Error: no atoms defined for atom group \""+ - key+"\".\n", COLVARS_INPUT_ERROR); + error_code |= cvm::error("Error: no atoms defined for atom group \"" + key + "\".\n", + COLVARS_INPUT_ERROR); } // whether these atoms will ever receive forces or not @@ -546,7 +561,7 @@ int cvm::atom_group::parse(std::string const &group_conf) } // Now that atoms are defined we can parse the detailed fitting options - parse_error |= parse_fitting_options(group_conf); + error_code |= parse_fitting_options(group_conf); if (is_enabled(f_ag_scalable) && !b_dummy) { cvm::log("Enabling scalable calculation for group \""+this->key+"\".\n"); @@ -583,7 +598,9 @@ int cvm::atom_group::parse(std::string const &group_conf) cvm::log(print_atom_ids()); } - return (cvm::get_error() ? COLVARS_ERROR : COLVARS_OK); + if (is_enabled(f_ag_rotate)) setup_rotation_derivative(); + + return error_code; } @@ -883,8 +900,6 @@ int cvm::atom_group::parse_fitting_options(std::string const &group_conf) "to its radius of gyration), the optimal rotation and its gradients may become discontinuous. " "If that happens, use fittingGroup (or a different definition for it if already defined) " "to align the coordinates.\n"); - // initialize rot member data - rot.request_group1_gradients(group_for_fit->size()); } } @@ -912,7 +927,6 @@ void cvm::atom_group::do_feature_side_effects(int id) if (is_enabled(f_ag_center) || is_enabled(f_ag_rotate)) { atom_group *group_for_fit = fitting_group ? fitting_group : this; group_for_fit->fit_gradients.assign(group_for_fit->size(), cvm::atom_pos(0.0, 0.0, 0.0)); - rot.request_group1_gradients(group_for_fit->size()); } break; } @@ -1045,17 +1059,18 @@ void cvm::atom_group::calc_apply_roto_translation() // rotate the group (around the center of geometry if f_ag_center is // enabled, around the origin otherwise) rot.calc_optimal_rotation(fitting_group ? - fitting_group->positions() : - this->positions(), + fitting_group->atoms: + this->atoms, ref_pos); + const auto rot_mat = rot.matrix(); cvm::atom_iter ai; for (ai = this->begin(); ai != this->end(); ai++) { - ai->pos = rot.rotate(ai->pos); + ai->pos = rot_mat * ai->pos; } if (fitting_group) { for (ai = fitting_group->begin(); ai != fitting_group->end(); ai++) { - ai->pos = rot.rotate(ai->pos); + ai->pos = rot_mat * ai->pos; } } } @@ -1095,9 +1110,10 @@ void cvm::atom_group::read_velocities() if (is_enabled(f_ag_rotate)) { + const auto rot_mat = rot.matrix(); for (cvm::atom_iter ai = this->begin(); ai != this->end(); ai++) { ai->read_velocity(); - ai->vel = rot.rotate(ai->vel); + ai->vel = rot_mat * ai->vel; } } else { @@ -1116,9 +1132,10 @@ void cvm::atom_group::read_total_forces() if (is_enabled(f_ag_rotate)) { + const auto rot_mat = rot.matrix(); for (cvm::atom_iter ai = this->begin(); ai != this->end(); ai++) { ai->read_total_force(); - ai->total_force = rot.rotate(ai->total_force); + ai->total_force = rot_mat * ai->total_force; } } else { @@ -1200,52 +1217,71 @@ void cvm::atom_group::calc_fit_gradients() if (cvm::debug()) cvm::log("Calculating fit gradients.\n"); - cvm::atom_group *group_for_fit = fitting_group ? fitting_group : this; - - if (is_enabled(f_ag_center)) { - // add the center of geometry contribution to the gradients - cvm::rvector atom_grad; - - for (size_t i = 0; i < this->size(); i++) { - atom_grad += atoms[i].grad; - } - if (is_enabled(f_ag_rotate)) atom_grad = (rot.inverse()).rotate(atom_grad); - atom_grad *= (-1.0)/(cvm::real(group_for_fit->size())); - - for (size_t j = 0; j < group_for_fit->size(); j++) { - group_for_fit->fit_gradients[j] = atom_grad; - } - } - - if (is_enabled(f_ag_rotate)) { - - // add the rotation matrix contribution to the gradients - cvm::rotation const rot_inv = rot.inverse(); - - for (size_t i = 0; i < this->size(); i++) { - - // compute centered, unrotated position - cvm::atom_pos const pos_orig = - rot_inv.rotate((is_enabled(f_ag_center) ? (atoms[i].pos - ref_pos_cog) : (atoms[i].pos))); - - // calculate \partial(R(q) \vec{x}_i)/\partial q) \cdot \partial\xi/\partial\vec{x}_i - cvm::quaternion const dxdq = - rot.q.position_derivative_inner(pos_orig, atoms[i].grad); - - for (size_t j = 0; j < group_for_fit->size(); j++) { - // multiply by {\partial q}/\partial\vec{x}_j and add it to the fit gradients - for (size_t iq = 0; iq < 4; iq++) { - group_for_fit->fit_gradients[j] += dxdq[iq] * rot.dQ0_1[j][iq]; - } - } - } - } + if (is_enabled(f_ag_center) && is_enabled(f_ag_rotate)) + calc_fit_gradients_impl(); + if (is_enabled(f_ag_center) && !is_enabled(f_ag_rotate)) + calc_fit_gradients_impl(); + if (!is_enabled(f_ag_center) && is_enabled(f_ag_rotate)) + calc_fit_gradients_impl(); + if (!is_enabled(f_ag_center) && !is_enabled(f_ag_rotate)) + calc_fit_gradients_impl(); if (cvm::debug()) cvm::log("Done calculating fit gradients.\n"); } +template +void cvm::atom_group::calc_fit_gradients_impl() { + cvm::atom_group *group_for_fit = fitting_group ? fitting_group : this; + // the center of geometry contribution to the gradients + cvm::rvector atom_grad; + // the rotation matrix contribution to the gradients + const auto rot_inv = rot.inverse().matrix(); + // temporary variables for computing and summing derivatives + cvm::real sum_dxdq[4] = {0, 0, 0, 0}; + cvm::vector1d dq0_1(4); + // loop 1: iterate over the current atom group + for (size_t i = 0; i < size(); i++) { + cvm::atom_pos pos_orig; + if (B_ag_center) { + atom_grad += atoms[i].grad; + if (B_ag_rotate) pos_orig = rot_inv * (atoms[i].pos - ref_pos_cog); + } else { + if (B_ag_rotate) pos_orig = atoms[i].pos; + } + if (B_ag_rotate) { + // calculate \partial(R(q) \vec{x}_i)/\partial q) \cdot \partial\xi/\partial\vec{x}_i + cvm::quaternion const dxdq = + rot.q.position_derivative_inner(pos_orig, atoms[i].grad); + sum_dxdq[0] += dxdq[0]; + sum_dxdq[1] += dxdq[1]; + sum_dxdq[2] += dxdq[2]; + sum_dxdq[3] += dxdq[3]; + } + } + if (B_ag_center) { + if (B_ag_rotate) atom_grad = rot.inverse().matrix() * atom_grad; + atom_grad *= (-1.0)/(cvm::real(group_for_fit->size())); + } + // loop 2: iterate over the fitting group + if (B_ag_rotate) rot_deriv->prepare_derivative(rotation_derivative_dldq::use_dq); + for (size_t j = 0; j < group_for_fit->size(); j++) { + if (B_ag_center) { + group_for_fit->fit_gradients[j] = atom_grad; + } + if (B_ag_rotate) { + rot_deriv->calc_derivative_wrt_group1(j, nullptr, &dq0_1); + // multiply by {\partial q}/\partial\vec{x}_j and add it to the fit gradients + group_for_fit->fit_gradients[j] += sum_dxdq[0] * dq0_1[0] + + sum_dxdq[1] * dq0_1[1] + + sum_dxdq[2] * dq0_1[2] + + sum_dxdq[3] * dq0_1[3]; + } + } +} + + std::vector cvm::atom_group::positions() const { if (b_dummy) { @@ -1373,9 +1409,9 @@ void cvm::atom_group::apply_colvar_force(cvm::real const &force) if (is_enabled(f_ag_rotate)) { // rotate forces back to the original frame - cvm::rotation const rot_inv = rot.inverse(); + const auto rot_inv = rot.inverse().matrix(); for (cvm::atom_iter ai = this->begin(); ai != this->end(); ai++) { - ai->apply_force(rot_inv.rotate(force * ai->grad)); + ai->apply_force(rot_inv * (force * ai->grad)); } } else { @@ -1418,9 +1454,9 @@ void cvm::atom_group::apply_force(cvm::rvector const &force) if (is_enabled(f_ag_rotate)) { - cvm::rotation const rot_inv = rot.inverse(); + const auto rot_inv = rot.inverse().matrix(); for (cvm::atom_iter ai = this->begin(); ai != this->end(); ai++) { - ai->apply_force(rot_inv.rotate((ai->mass/total_mass) * force)); + ai->apply_force(rot_inv * ((ai->mass/total_mass) * force)); } } else { diff --git a/lib/colvars/colvaratoms.h b/lib/colvars/colvaratoms.h index 84c5ee137e..d16ca7bd56 100644 --- a/lib/colvars/colvaratoms.h +++ b/lib/colvars/colvaratoms.h @@ -15,6 +15,9 @@ #include "colvarparse.h" #include "colvardeps.h" +template +struct rotation_derivative; + /// \brief Stores numeric id, mass and all mutable data for an atom, /// mostly used by a \link colvar::cvc \endlink @@ -167,7 +170,7 @@ public: atom_group(std::vector const &atoms_in); /// \brief Destructor - ~atom_group(); + ~atom_group() override; /// \brief Optional name to reuse properties of this in other groups std::string name; @@ -180,7 +183,7 @@ public: int init(); /// \brief Initialize dependency tree - virtual int init_dependencies(); + int init_dependencies() override; /// \brief Update data required to calculate cvc's int setup(); @@ -221,16 +224,13 @@ public: static std::vector ag_features; /// \brief Implementation of the feature list accessor for atom group - virtual const std::vector &features() const + const std::vector &features() const override { return ag_features; } + + std::vector &modify_features() override { return ag_features; } + + static void delete_features() { - return ag_features; - } - virtual std::vector &modify_features() - { - return ag_features; - } - static void delete_features() { - for (size_t i=0; i < ag_features.size(); i++) { + for (size_t i = 0; i < ag_features.size(); i++) { delete ag_features[i]; } ag_features.clear(); @@ -330,6 +330,9 @@ public: /// The rotation calculated automatically if f_ag_rotate is defined cvm::rotation rot; + /// Rotation derivative; + rotation_derivative* rot_deriv; + /// \brief Indicates that the user has explicitly set centerToReference or /// rotateReference, and the corresponding reference: /// cvc's (eg rmsd, eigenvector) will not override the user's choice @@ -369,6 +372,8 @@ public: /// \brief (Re)calculate the optimal roto-translation void calc_apply_roto_translation(); + void setup_rotation_derivative(); + /// \brief Save aside the center of geometry of the reference positions, /// then subtract it from them /// @@ -492,6 +497,16 @@ public: /// \brief Calculate the derivatives of the fitting transformation void calc_fit_gradients(); +/*! @brief Actual implementation of `calc_fit_gradients`. The template is + * used to avoid branching inside the loops in case that the CPU + * branch prediction is broken (or further migration to GPU code). + * @tparam B_ag_center Centered the reference to origin? This should follow + * the value of `is_enabled(f_ag_center)`. + * @tparam B_ag_rotate Calculate the optimal rotation? This should follow + * the value of `is_enabled(f_ag_rotate)`. + */ + template void calc_fit_gradients_impl(); + /// \brief Derivatives of the fitting transformation std::vector fit_gradients; @@ -525,7 +540,7 @@ public: /// Implements possible actions to be carried out /// when a given feature is enabled /// This overloads the base function in colvardeps - void do_feature_side_effects(int id); + void do_feature_side_effects(int id) override; }; diff --git a/lib/colvars/colvarbias.cpp b/lib/colvars/colvarbias.cpp index 18969fc531..fdffdc1794 100644 --- a/lib/colvars/colvarbias.cpp +++ b/lib/colvars/colvarbias.cpp @@ -15,6 +15,7 @@ #include "colvarvalue.h" #include "colvarbias.h" #include "colvargrid.h" +#include "colvars_memstream.h" colvarbias::colvarbias(char const *key) @@ -166,6 +167,10 @@ int colvarbias::init_dependencies() { init_feature(f_cvb_get_total_force, "obtain_total_force", f_type_dynamic); require_feature_children(f_cvb_get_total_force, f_cv_total_force); + // Depending on back-end, we may not obtain total force at step 0 + if (!cvm::main()->proxy->total_forces_same_step()) { + exclude_feature_self(f_cvb_get_total_force, f_cvb_step_zero_data); + } init_feature(f_cvb_output_acc_work, "output_accumulated_work", f_type_user); require_feature_self(f_cvb_output_acc_work, f_cvb_apply_force); @@ -192,6 +197,8 @@ int colvarbias::init_dependencies() { init_feature(f_cvb_scale_biasing_force, "scale_biasing_force", f_type_user); require_feature_children(f_cvb_scale_biasing_force, f_cv_grid); + init_feature(f_cvb_extended, "Bias on extended-Lagrangian variables", f_type_static); + // check that everything is initialized for (i = 0; i < colvardeps::f_cvb_ntot; i++) { if (is_not_set(i)) { @@ -202,7 +209,7 @@ int colvarbias::init_dependencies() { // Initialize feature_states for each instance feature_states.reserve(f_cvb_ntot); - for (i = 0; i < f_cvb_ntot; i++) { + for (i = feature_states.size(); i < f_cvb_ntot; i++) { feature_states.push_back(feature_state(true, false)); // Most features are available, so we set them so // and list exceptions below @@ -436,43 +443,55 @@ int colvarbias::bin_num() cvm::error("Error: bin_num() not implemented.\n"); return COLVARS_NOT_IMPLEMENTED; } + int colvarbias::current_bin() { cvm::error("Error: current_bin() not implemented.\n"); return COLVARS_NOT_IMPLEMENTED; } + int colvarbias::bin_count(int /* bin_index */) { cvm::error("Error: bin_count() not implemented.\n"); return COLVARS_NOT_IMPLEMENTED; } + +int colvarbias::local_sample_count(int /* radius */) +{ + cvm::error("Error: local_sample_count() not implemented.\n"); + return COLVARS_NOT_IMPLEMENTED; +} + int colvarbias::replica_share() { cvm::error("Error: replica_share() not implemented.\n"); return COLVARS_NOT_IMPLEMENTED; } +size_t colvarbias::replica_share_freq() const +{ + return 0; +} + std::string const colvarbias::get_state_params() const { std::ostringstream os; - os << "step " << cvm::step_absolute() << "\n" - << "name " << this->name << "\n"; + os << " step " << cvm::step_absolute() << "\n" + << " name " << this->name << "\n"; return os.str(); } -int colvarbias::set_state_params(std::string const &conf) +int colvarbias::check_matching_state(std::string const &conf) { - matching_state = false; - std::string check_name = ""; colvarparse::get_keyval(conf, "name", check_name, std::string(""), colvarparse::parse_silent); if (check_name.size() == 0) { - cvm::error("Error: \""+bias_type+"\" block within the restart file " - "has no identifiers.\n", COLVARS_INPUT_ERROR); + return cvm::error("Error: \""+bias_type+"\" block within the state file " + "has no identifiers.\n", COLVARS_INPUT_ERROR); } if (check_name != this->name) { @@ -480,11 +499,17 @@ int colvarbias::set_state_params(std::string const &conf) cvm::log("Ignoring state of bias \""+check_name+ "\": this bias is named \""+name+"\".\n"); } - return COLVARS_OK; + matching_state = false; + } else { + matching_state = true; } - matching_state = true; + return COLVARS_OK; +} + +int colvarbias::set_state_params(std::string const &conf) +{ colvarparse::get_keyval(conf, "step", state_file_step, cvm::step_absolute(), colvarparse::parse_silent); @@ -495,76 +520,119 @@ int colvarbias::set_state_params(std::string const &conf) std::ostream & colvarbias::write_state(std::ostream &os) { if (cvm::debug()) { - cvm::log("Writing state file for bias \""+name+"\"\n"); + cvm::log("Writing formatted state for bias \""+name+"\"\n"); } os.setf(std::ios::scientific, std::ios::floatfield); os.precision(cvm::cv_prec); os << state_keyword << " {\n" - << " configuration {\n"; - std::istringstream is(get_state_params()); - std::string line; - while (std::getline(is, line)) { - os << " " << line << "\n"; - } - os << " }\n"; + << " configuration {\n" + << get_state_params() + << " }\n"; write_state_data(os); os << "}\n\n"; return os; } -std::istream & colvarbias::read_state(std::istream &is) +cvm::memory_stream & colvarbias::write_state(cvm::memory_stream &os) { - std::streampos const start_pos = is.tellg(); + if (cvm::debug()) { + cvm::log("Writing unformatted state for bias \""+name+"\"\n"); + } + os << state_keyword << std::string("configuration") << get_state_params(); + write_state_data(os); + return os; +} + + +template +void raise_error_rewind(IST &is, SPT start_pos, std::string const &bias_type, + std::string const &bias_name, std::string const added_msg = "") +{ + auto state = is.rdstate(); + is.clear(); + is.seekg(start_pos); + is.setstate(state | std::ios::failbit); + cvm::error("Error: in reading state for \"" + bias_type + "\" bias \"" + bias_name + + "\" at position " + cvm::to_str(static_cast(is.tellg())) + " in stream." + + added_msg + "\n", + COLVARS_INPUT_ERROR); +} + + +template IST & colvarbias::read_state_template_(IST &is) +{ + auto const start_pos = is.tellg(); std::string key, brace, conf; - if ( !(is >> key) || !(key == state_keyword || key == bias_type) || - !(is >> brace) || !(brace == "{") || - !(is >> colvarparse::read_block("configuration", &conf)) || - (set_state_params(conf) != COLVARS_OK) ) { - cvm::error("Error: in reading state configuration for \""+bias_type+ - "\" bias \""+ - this->name+"\" at position "+ - cvm::to_str(static_cast(is.tellg()))+ - " in stream.\n", COLVARS_INPUT_ERROR); - is.clear(); - is.seekg(start_pos, std::ios::beg); - is.setstate(std::ios::failbit); + if (is >> key) { + if (key == state_keyword || key == bias_type) { + + if (! std::is_same::value) { + // Formatted input only + if (!(is >> brace) || !(brace == "{") ) { + raise_error_rewind(is, start_pos, bias_type, name); + return is; + } + } + + if (!(is >> colvarparse::read_block("configuration", &conf)) || + (check_matching_state(conf) != COLVARS_OK)) { + raise_error_rewind(is, start_pos, bias_type, name); + return is; + } + + } else { + // Not a match for this bias type, rewind without error + is.seekg(start_pos); + return is; + } + + } else { + raise_error_rewind(is, start_pos, bias_type, name); return is; } - if (matching_state == false) { - // This state is not for this bias - is.seekg(start_pos, std::ios::beg); + if (!matching_state) { + // No errors, but not a match for this bias instance; rewind + is.seekg(start_pos); return is; } - cvm::log("Restarting "+bias_type+" bias \""+name+"\" from step number "+ - cvm::to_str(state_file_step)+".\n"); - - if (!read_state_data(is)) { - cvm::error("Error: in reading state data for \""+bias_type+"\" bias \""+ - this->name+"\" at position "+ - cvm::to_str(static_cast(is.tellg()))+ - " in stream.\n", COLVARS_INPUT_ERROR); - is.clear(); - is.seekg(start_pos, std::ios::beg); - is.setstate(std::ios::failbit); + if ((set_state_params(conf) != COLVARS_OK) || !read_state_data(is)) { + raise_error_rewind(is, start_pos, bias_type, name); } - is >> brace; - if (brace != "}") { - cvm::error("Error: corrupt restart information for \""+bias_type+"\" bias \""+ - this->name+"\": no matching brace at position "+ - cvm::to_str(static_cast(is.tellg()))+ - " in stream.\n"); - is.setstate(std::ios::failbit); + if (! std::is_same::value) { + is >> brace; + if (brace != "}") { + cvm::error("Error: corrupt restart information for \""+bias_type+"\" bias \""+ + this->name+"\": no matching brace at position "+ + cvm::to_str(static_cast(is.tellg()))+ + " in stream.\n"); + raise_error_rewind(is, start_pos, bias_type, name); + } } + cvm::log("Restarted " + bias_type + " bias \"" + name + "\" with step number " + + cvm::to_str(state_file_step) + ".\n"); + return is; } +std::istream &colvarbias::read_state(std::istream &is) +{ + return read_state_template_(is); +} + + +cvm::memory_stream &colvarbias::read_state(cvm::memory_stream &is) +{ + return read_state_template_(is); +} + + int colvarbias::write_state_prefix(std::string const &prefix) { std::string const filename = @@ -635,25 +703,51 @@ int colvarbias::read_state_string(char const *buffer) } -std::istream & colvarbias::read_state_data_key(std::istream &is, char const *key) +std::ostream &colvarbias::write_state_data_key(std::ostream &os, std::string const &key, + bool header) { - std::streampos const start_pos = is.tellg(); + os << (header ? "\n" : "") << key << (header ? "\n" : " "); + return os; +} + + +cvm::memory_stream &colvarbias::write_state_data_key(cvm::memory_stream &os, std::string const &key, + bool /* header */) +{ + os << std::string(key); + return os; +} + + +template +IST &colvarbias::read_state_data_key_template_(IST &is, std::string const &key) +{ + auto const start_pos = is.tellg(); std::string key_in; - if ( !(is >> key_in) || - !(to_lower_cppstr(key_in) == to_lower_cppstr(std::string(key))) ) { - cvm::error("Error: in reading restart configuration for "+ - bias_type+" bias \""+this->name+"\" at position "+ - cvm::to_str(static_cast(is.tellg()))+ - " in stream.\n", COLVARS_INPUT_ERROR); - is.clear(); - is.seekg(start_pos, std::ios::beg); - is.setstate(std::ios::failbit); - return is; + if (is >> key_in) { + if (key_in != key) { + raise_error_rewind(is, start_pos, bias_type, name, + " Expected keyword \"" + std::string(key) + "\", found \"" + key_in + + "\"."); + } + } else { + raise_error_rewind(is, start_pos, bias_type, name); } return is; } +std::istream & colvarbias::read_state_data_key(std::istream &is, std::string const &key) +{ + return read_state_data_key_template_(is, key); +} + + +cvm::memory_stream & colvarbias::read_state_data_key(cvm::memory_stream &is, std::string const &key) +{ + return read_state_data_key_template_(is, key); +} + std::ostream & colvarbias::write_traj_label(std::ostream &os) { @@ -686,28 +780,11 @@ colvarbias_ti::colvarbias_ti(char const *key) // Samples at step zero can not be collected feature_states[f_cvb_step_zero_data].available = false; } - ti_avg_forces = NULL; - ti_count = NULL; } colvarbias_ti::~colvarbias_ti() { - colvarbias_ti::clear_state_data(); -} - - -int colvarbias_ti::clear_state_data() -{ - if (ti_avg_forces != NULL) { - delete ti_avg_forces; - ti_avg_forces = NULL; - } - if (ti_count != NULL) { - delete ti_count; - ti_count = NULL; - } - return COLVARS_OK; } @@ -765,7 +842,7 @@ int colvarbias_ti::init(std::string const &conf) int colvarbias_ti::init_grids() { if (is_enabled(f_cvb_calc_ti_samples)) { - if (ti_avg_forces == NULL) { + if (!ti_avg_forces) { ti_bin.resize(num_variables()); ti_system_forces.resize(num_variables()); for (size_t icv = 0; icv < num_variables(); icv++) { @@ -773,8 +850,8 @@ int colvarbias_ti::init_grids() ti_system_forces[icv].is_derivative(); ti_system_forces[icv].reset(); } - ti_avg_forces = new colvar_grid_gradient(colvars); - ti_count = new colvar_grid_count(colvars); + ti_avg_forces.reset(new colvar_grid_gradient(colvars)); + ti_count.reset(new colvar_grid_count(colvars)); ti_avg_forces->samples = ti_count; ti_count->has_parent_data = true; } @@ -860,9 +937,22 @@ std::ostream & colvarbias_ti::write_state_data(std::ostream &os) if (! is_enabled(f_cvb_calc_ti_samples)) { return os; } - os << "\nhistogram\n"; + write_state_data_key(os, "histogram"); ti_count->write_raw(os); - os << "\nsystem_forces\n"; + write_state_data_key(os, "system_forces"); + ti_avg_forces->write_raw(os); + return os; +} + + +cvm::memory_stream & colvarbias_ti::write_state_data(cvm::memory_stream &os) +{ + if (! is_enabled(f_cvb_calc_ti_samples)) { + return os; + } + write_state_data_key(os, "histogram"); + ti_count->write_raw(os); + write_state_data_key(os, "system_forces"); ti_avg_forces->write_raw(os); return os; } @@ -895,6 +985,33 @@ std::istream & colvarbias_ti::read_state_data(std::istream &is) } +cvm::memory_stream & colvarbias_ti::read_state_data(cvm::memory_stream &is) +{ + if (! is_enabled(f_cvb_calc_ti_samples)) { + return is; + } + if (cvm::debug()) { + cvm::log("Reading state data for the TI estimator.\n"); + } + if (! read_state_data_key(is, "histogram")) { + return is; + } + if (! ti_count->read_raw(is)) { + return is; + } + if (! read_state_data_key(is, "system_forces")) { + return is; + } + if (! ti_avg_forces->read_raw(is)) { + return is; + } + if (cvm::debug()) { + cvm::log("Done reading state data for the TI estimator.\n"); + } + return is; +} + + int colvarbias_ti::write_output_files() { int error_code = COLVARS_OK; diff --git a/lib/colvars/colvarbias.h b/lib/colvars/colvarbias.h index e865902be6..03f93f4315 100644 --- a/lib/colvars/colvarbias.h +++ b/lib/colvars/colvarbias.h @@ -10,6 +10,8 @@ #ifndef COLVARBIAS_H #define COLVARBIAS_H +#include + #include "colvar.h" #include "colvarparse.h" #include "colvardeps.h" @@ -91,11 +93,16 @@ public: // FIXME this is currently 1D only virtual int current_bin(); //// Give the count at a given bin index. - // FIXME this is currently 1D only virtual int bin_count(int bin_index); + /// Return the average number of samples in a given "radius" around current bin + virtual int local_sample_count(int radius); + //// Share information between replicas, whatever it may be. virtual int replica_share(); + /// Report the frequency at which this bias needs to communicate with replicas + virtual size_t replica_share_freq() const; + /// Perform analysis tasks virtual void analyze() {} @@ -133,32 +140,87 @@ public: /// Write the values of specific mutable properties to a string virtual std::string const get_state_params() const; + /// Check the name of the bias vs. the given string, set the matching_state flag accordingly + int check_matching_state(std::string const &conf); + /// Read the values of specific mutable properties from a string virtual int set_state_params(std::string const &state_conf); - /// Write all mutable data not already written by get_state_params() + /// Write all mutable data not already written by get_state_params() to a formatted stream virtual std::ostream & write_state_data(std::ostream &os) { return os; } - /// Read all mutable data not already set by set_state_params() + /// Write all mutable data not already written by get_state_params() to an unformatted stream + virtual cvm::memory_stream & write_state_data(cvm::memory_stream &os) + { + return os; + } + + /// Read all mutable data not already set by set_state_params() from a formatted stream virtual std::istream & read_state_data(std::istream &is) { return is; } - /// Read a keyword from the state data (typically a header) - /// \param Input stream - /// \param Keyword labeling the header block - std::istream & read_state_data_key(std::istream &is, char const *key); + /// Read all mutable data not already set by set_state_params() from an unformatted stream + virtual cvm::memory_stream & read_state_data(cvm::memory_stream &is) + { + return is; + } - /// Write the bias configuration to a state file or other stream - std::ostream & write_state(std::ostream &os); + /// Write a keyword header for a data sequence to a formatted stream + /// \param[in,out] os Output stream + /// \param[in] key Keyword labeling the header block + /// \param[in] header Whether this is the header of a multi-line segment vs a single line + std::ostream &write_state_data_key(std::ostream &os, std::string const &key, bool header = true); - /// Read the bias configuration from a restart file or other stream + /// Write a keyword header for a data sequence to an unformatted stream + /// \param[in,out] os Output stream + /// \param[in] key Keyword labeling the header block + /// \param[in] header Ignored + cvm::memory_stream &write_state_data_key(cvm::memory_stream &os, std::string const &key, + bool header = true); + +private: + + /// Read a keyword header for a data sequence from a stream + /// \param[in,out] Input stream + /// \param[in] Keyword labeling the header block; an error will be raised if not matching + template IST &read_state_data_key_template_(IST &is, std::string const &key); + +public: + + /// Read a keyword header for a data sequence from a formatted stream + /// \param[in,out] Input stream + /// \param[in] Keyword labeling the header block; an error will be raised if not matching + std::istream & read_state_data_key(std::istream &is, std::string const &key); + + /// Read a keyword header for a data sequence from an unformatted stream + /// \param[in,out] Input stream + /// \param[in] Keyword labeling the header block; an error will be raised if not matching + cvm::memory_stream & read_state_data_key(cvm::memory_stream &is, std::string const &key); + +private: + + /// Generic stream reading function (formatted and not) + template IST & read_state_template_(IST &is); + +public: + + /// Write the bias configuration to a formatted stream + std::ostream &write_state(std::ostream &os); + + /// Write the bias configuration to an unformatted stream + cvm::memory_stream & write_state(cvm::memory_stream &os); + + /// Read the bias configuration from a formatted stream std::istream & read_state(std::istream &is); + /// Read the bias configuration from an unformatted stream + cvm::memory_stream & read_state(cvm::memory_stream &is); + /// Write the bias state to a file with the given prefix int write_state_prefix(std::string const &prefix); @@ -274,8 +336,6 @@ public: colvarbias_ti(char const *key); virtual ~colvarbias_ti(); - virtual int clear_state_data(); - virtual int init(std::string const &conf); virtual int init_grids(); virtual int update(); @@ -288,7 +348,9 @@ public: virtual std::string const get_state_params() const; virtual int set_state_params(std::string const &state_conf); virtual std::ostream & write_state_data(std::ostream &os); + virtual cvm::memory_stream & write_state_data(cvm::memory_stream &os); virtual std::istream & read_state_data(std::istream &is); + virtual cvm::memory_stream & read_state_data(cvm::memory_stream &is); virtual int write_output_files(); protected: @@ -297,10 +359,10 @@ protected: std::vector ti_system_forces; /// Averaged system forces - colvar_grid_gradient *ti_avg_forces; + std::shared_ptr ti_avg_forces; /// Histogram of sampled data - colvar_grid_count *ti_count; + std::shared_ptr ti_count; /// Because total forces may be from the last simulation step, /// store the index of the variables then diff --git a/lib/colvars/colvarbias_abf.cpp b/lib/colvars/colvarbias_abf.cpp index 7d6b7b7fef..6327650863 100644 --- a/lib/colvars/colvarbias_abf.cpp +++ b/lib/colvars/colvarbias_abf.cpp @@ -12,29 +12,15 @@ #include "colvarmodule.h" #include "colvar.h" #include "colvarbias_abf.h" - +#include "colvars_memstream.h" colvarbias_abf::colvarbias_abf(char const *key) : colvarbias(key), b_UI_estimator(false), b_CZAR_estimator(false), pabf_freq(0), - system_force(NULL), - gradients(NULL), - samples(NULL), - pmf(NULL), - z_gradients(NULL), - z_samples(NULL), - czar_gradients(NULL), - czar_pmf(NULL), - last_gradients(NULL), - last_samples(NULL) + system_force(NULL) { - colvarproxy *proxy = cvm::main()->proxy; - if (!proxy->total_forces_same_step()) { - // Samples at step zero can not be collected - feature_states[f_cvb_step_zero_data].available = false; - } } @@ -42,7 +28,10 @@ int colvarbias_abf::init(std::string const &conf) { colvarproxy *proxy = cvm::main()->proxy; - colvarbias::init(conf); + int err = colvarbias::init(conf); + if (err != COLVARS_OK) { + return err; + } cvm::main()->cite_feature("ABF colvar bias implementation"); enable(f_cvb_scalar_variables); @@ -54,18 +43,11 @@ int colvarbias_abf::init(std::string const &conf) // ************* parsing general ABF options *********************** - get_keyval_feature((colvarparse *)this, conf, "applyBias", f_cvb_apply_force, true); + get_keyval_feature(this, conf, "applyBias", f_cvb_apply_force, true); if (!is_enabled(f_cvb_apply_force)){ cvm::log("WARNING: ABF biases will *not* be applied!\n"); } - get_keyval(conf, "updateBias", update_bias, true); - if (update_bias) { - enable(f_cvb_history_dependent); - } else { - cvm::log("WARNING: ABF biases will *not* be updated!\n"); - } - get_keyval(conf, "hideJacobian", hide_Jacobian, false); if (hide_Jacobian) { cvm::log("Jacobian (geometric) forces will be handled internally.\n"); @@ -73,13 +55,21 @@ int colvarbias_abf::init(std::string const &conf) cvm::log("Jacobian (geometric) forces will be included in reported free energy gradients.\n"); } - get_keyval(conf, "fullSamples", full_samples, 200); - if ( full_samples <= 1 ) full_samples = 1; - min_samples = full_samples / 2; - // full_samples - min_samples >= 1 is guaranteed + full_samples = 200; + get_keyval(conf, "fullSamples", full_samples, full_samples); + get_keyval(conf, "minSamples", min_samples, full_samples / 2); + + if (full_samples <= 1 ) { + full_samples = 1; + min_samples = 0; + } + if (min_samples >= full_samples) { + return cvm::error("Error: minSamples must be lower than fullSamples\n"); + } get_keyval(conf, "inputPrefix", input_prefix, std::vector()); + history_last_step = -1; get_keyval(conf, "historyFreq", history_freq, 0); if (history_freq != 0) { if (output_freq == 0) { @@ -92,7 +82,6 @@ int colvarbias_abf::init(std::string const &conf) } } } - b_history_files = (history_freq > 0); // shared ABF get_keyval(conf, "shared", shared_on, false); @@ -105,30 +94,25 @@ int colvarbias_abf::init(std::string const &conf) } cvm::log("shared ABF will be applied among "+ cvm::to_str(proxy->num_replicas()) + " replicas.\n"); - if (cvm::proxy->smp_enabled() == COLVARS_OK) { - cvm::error("Error: shared ABF is currently not available with SMP parallelism; " - "please set \"SMP off\" at the top of the Colvars configuration file.\n", - COLVARS_NOT_IMPLEMENTED); - return COLVARS_NOT_IMPLEMENTED; - } // If shared_freq is not set, we default to output_freq get_keyval(conf, "sharedFreq", shared_freq, output_freq); + if ( shared_freq && output_freq % shared_freq ) { + return cvm::error("Error: outputFreq must be a multiple of sharedFreq.\n"); + } + + // Allocate these at init time if possible + local_samples.reset(new colvar_grid_count(colvars)); + local_gradients.reset(new colvar_grid_gradient(colvars, local_samples)); + local_pmf.reset(new integrate_potential(colvars, local_gradients)); } // ************* checking the associated colvars ******************* if (num_variables() == 0) { - cvm::error("Error: no collective variables specified for the ABF bias.\n"); - return COLVARS_ERROR; + return cvm::error("Error: no collective variables specified for the ABF bias.\n"); } - if (update_bias) { - // Request calculation of total force - if(enable(f_cvb_get_total_force)) return cvm::get_error(); - } - - bool b_extended = false; size_t i; for (i = 0; i < num_variables(); i++) { @@ -140,11 +124,10 @@ int colvarbias_abf::init(std::string const &conf) colvars[i]->enable(f_cv_hide_Jacobian); } - // If any colvar is extended-system (restrained style, not external with constraint), we are running eABF - if (colvars[i]->is_enabled(f_cv_extended_Lagrangian) - && !colvars[i]->is_enabled(f_cv_external)) { - b_extended = true; - } + // If any colvar is extended-system, we need to collect the extended + // system gradient + if (colvars[i]->is_enabled(f_cv_extended_Lagrangian)) + enable(f_cvb_extended); // Cannot mix and match coarse time steps with ABF because it gives // wrong total force averages - total force needs to be averaged over @@ -160,7 +143,15 @@ int colvarbias_abf::init(std::string const &conf) // and make it just a warning if some parameter is set? } - if (b_extended) { + get_keyval(conf, "updateBias", update_bias, true); + if (update_bias) { + enable(f_cvb_history_dependent); + enable(f_cvb_get_total_force); + } else { + cvm::log("WARNING: ABF biases will *not* be updated!\n"); + } + + if (is_enabled(f_cvb_extended)) { cvm::main()->cite_feature("eABF implementation"); } else { cvm::main()->cite_feature("Internal-forces free energy estimator"); @@ -190,13 +181,14 @@ int colvarbias_abf::init(std::string const &conf) cvm::log("Allocating count and free energy gradient grids.\n"); } - samples = new colvar_grid_count(colvars); - gradients = new colvar_grid_gradient(colvars); - gradients->samples = samples; - samples->has_parent_data = true; + samples.reset(new colvar_grid_count(colvars)); + gradients.reset(new colvar_grid_gradient(colvars, samples)); - // Data for eAB F z-based estimator - if ( b_extended ) { + gradients->full_samples = full_samples; + gradients->min_samples = min_samples; + + // Data for eABF z-based estimator + if (is_enabled(f_cvb_extended)) { get_keyval(conf, "CZARestimator", b_CZAR_estimator, true); if ( b_CZAR_estimator ) { cvm::main()->cite_feature("CZAR eABF estimator"); @@ -206,13 +198,11 @@ int colvarbias_abf::init(std::string const &conf) colvarparse::parse_silent); z_bin.assign(num_variables(), 0); - z_samples = new colvar_grid_count(colvars); + z_samples.reset(new colvar_grid_count(colvars)); z_samples->request_actual_value(); - z_gradients = new colvar_grid_gradient(colvars); + z_gradients.reset(new colvar_grid_gradient(colvars, z_samples)); z_gradients->request_actual_value(); - z_gradients->samples = z_samples; - z_samples->has_parent_data = true; - czar_gradients = new colvar_grid_gradient(colvars); + czar_gradients.reset(new colvar_grid_gradient(colvars)); } get_keyval(conf, "integrate", b_integrate, num_variables() <= 3); // Integrate for output if d<=3 @@ -222,9 +212,9 @@ int colvarbias_abf::init(std::string const &conf) cvm::error("Error: cannot integrate free energy in dimension > 3.\n"); return COLVARS_ERROR; } - pmf = new integrate_potential(colvars, gradients); - if ( b_CZAR_estimator ) { - czar_pmf = new integrate_potential(colvars, czar_gradients); + pmf.reset(new integrate_potential(colvars, gradients)); + if (b_CZAR_estimator) { + czar_pmf.reset(new integrate_potential(colvars, czar_gradients)); } // Parameters for integrating initial (and final) gradient data get_keyval(conf, "integrateMaxIterations", integrate_iterations, 10000, colvarparse::parse_silent); @@ -235,16 +225,34 @@ int colvarbias_abf::init(std::string const &conf) get_keyval(conf, "pABFintegrateTol", pabf_integrate_tol, 1e-4, colvarparse::parse_silent); } + if (b_CZAR_estimator && shared_on && cvm::main()->proxy->replica_index() == 0) { + // The pointers below are used for outputting CZAR data + // Allocate grids for collected global data, on replica 0 only + global_z_samples.reset(new colvar_grid_count(colvars)); + global_z_gradients.reset(new colvar_grid_gradient(colvars, global_z_samples)); + global_czar_gradients.reset(new colvar_grid_gradient(colvars)); + global_czar_pmf.reset(new integrate_potential(colvars, global_czar_gradients)); + } else { + // otherwise they are just aliases for the local CZAR grids + global_z_samples = z_samples; + global_z_gradients = z_gradients; + global_czar_gradients = czar_gradients; + global_czar_pmf = czar_pmf; + } + // For shared ABF, we store a second set of grids. // This used to be only if "shared" was defined, // but now we allow calling share externally (e.g. from Tcl). - last_samples = new colvar_grid_count(colvars); - last_gradients = new colvar_grid_gradient(colvars); - last_gradients->samples = last_samples; - last_samples->has_parent_data = true; - shared_last_step = -1; + if (b_CZAR_estimator) { + z_samples_in.reset(new colvar_grid_count(colvars)); + z_gradients_in.reset(new colvar_grid_gradient(colvars, z_samples_in)); + } + last_samples.reset(new colvar_grid_count(colvars)); + last_gradients.reset(new colvar_grid_gradient(colvars, last_samples)); + // Any data collected after now is new for shared ABF purposes + shared_last_step = cvm::step_absolute(); - // If custom grids are provided, read them + // Read any custom input ABF data if ( input_prefix.size() > 0 ) { read_gradients_samples(); // Update divergence to account for input data @@ -252,11 +260,15 @@ int colvarbias_abf::init(std::string const &conf) } // if extendedLangrangian is on, then call UI estimator - if (b_extended) { + if (is_enabled(f_cvb_extended)) { get_keyval(conf, "UIestimator", b_UI_estimator, false); if (b_UI_estimator) { - + if (shared_on) { + cvm::error("Error: UI estimator is not available for multiple-walker (shared) ABF.\n"); + b_UI_estimator = false; + return COLVARS_ERROR; + } cvm::main()->cite_feature("Umbrella-integration eABF estimator"); std::vector UI_lowerboundary; std::vector UI_upperboundary; @@ -290,63 +302,11 @@ int colvarbias_abf::init(std::string const &conf) /// Destructor colvarbias_abf::~colvarbias_abf() { - if (samples) { - delete samples; - samples = NULL; - } - - if (gradients) { - delete gradients; - gradients = NULL; - } - - if (pmf) { - delete pmf; - pmf = NULL; - } - - if (z_samples) { - delete z_samples; - z_samples = NULL; - } - - if (z_gradients) { - delete z_gradients; - z_gradients = NULL; - } - - if (czar_gradients) { - delete czar_gradients; - czar_gradients = NULL; - } - - if (czar_pmf) { - delete czar_pmf; - czar_pmf = NULL; - } - - // shared ABF - // We used to only do this if "shared" was defined, - // but now we can call shared externally - if (last_samples) { - delete last_samples; - last_samples = NULL; - } - - if (last_gradients) { - delete last_gradients; - last_gradients = NULL; - } - - if (system_force) { - delete [] system_force; - system_force = NULL; - } + if (system_force) delete[] system_force; } /// Update the FE gradient, compute and apply biasing force -/// also output data to disk if needed int colvarbias_abf::update() { @@ -356,68 +316,79 @@ int colvarbias_abf::update() for (i = 0; i < num_variables(); i++) { bin[i] = samples->current_bin_scalar(i); } + + + // *********************************************************** + // ****** ABF Part I: update the FE gradient estimate ****** + // *********************************************************** + + if (cvm::proxy->total_forces_same_step()) { // e.g. in LAMMPS, total forces are current force_bin = bin; } - if (cvm::step_relative() > 0 || is_enabled(f_cvb_step_zero_data)) { + if (can_accumulate_data() && is_enabled(f_cvb_history_dependent)) { - if (update_bias) { -// if (b_adiabatic_reweighting) { -// // Update gradients non-locally based on conditional distribution of -// // fictitious variable TODO -// -// } else + if (cvm::step_relative() > 0 || cvm::proxy->total_forces_same_step()) { if (samples->index_ok(force_bin)) { // Only if requested and within bounds of the grid... - for (i = 0; i < num_variables(); i++) { - // get total forces (lagging by 1 timestep) from colvars - // and subtract previous ABF force if necessary - update_system_force(i); - } - gradients->acc_force(force_bin, system_force); - if ( b_integrate ) { - pmf->update_div_neighbors(force_bin); - } - } - } + // get total forces (lagging by 1 timestep) from colvars + // and subtract previous ABF force if necessary + update_system_force(); - if ( z_gradients && update_bias ) { - for (i = 0; i < num_variables(); i++) { - z_bin[i] = z_samples->current_bin_scalar(i); + gradients->acc_force(force_bin, system_force); + if ( b_integrate ) { + pmf->update_div_neighbors(force_bin); + } } - if ( z_samples->index_ok(z_bin) ) { + + if ( z_gradients ) { for (i = 0; i < num_variables(); i++) { - // If we are outside the range of xi, the force has not been obtained above + z_bin[i] = z_samples->current_bin_scalar(i); + } + if ( z_samples->index_ok(z_bin) ) { + // If we are outside the range of z, the force has not been obtained above // the function is just an accessor, so cheap to call again anyway - update_system_force(i); + update_system_force(); + z_gradients->acc_force(z_bin, system_force); } - z_gradients->acc_force(z_bin, system_force); } - } - if ( b_integrate ) { if ( pabf_freq && cvm::step_relative() % pabf_freq == 0 ) { cvm::real err; - int iter = pmf->integrate(pabf_integrate_iterations, pabf_integrate_tol, err); - if ( iter == pabf_integrate_iterations ) { - cvm::log("Warning: PMF integration did not converge to " + cvm::to_str(pabf_integrate_tol) - + " in " + cvm::to_str(pabf_integrate_iterations) + int iter = pmf->integrate(integrate_iterations, integrate_tol, err); + if ( iter == integrate_iterations ) { + cvm::log("Warning: PMF integration did not converge to " + cvm::to_str(integrate_tol) + + " in " + cvm::to_str(integrate_iterations) + " steps. Residual error: " + cvm::to_str(err)); } - pmf->set_zero_minimum(); // TODO: do this only when necessary } } } - if (!cvm::proxy->total_forces_same_step()) { + if (!(cvm::proxy->total_forces_same_step())) { // e.g. in NAMD, total forces will be available for next timestep // hence we store the current colvar bin force_bin = bin; } + // Share data after force sample is collected for this time step + // shared_on can be true with shared_freq 0 if we are sharing via script + if (shared_on && shared_freq && + cvm::step_absolute() > shared_last_step && // time has passed since the last sharing timestep + // (avoid re-sharing at last and first ts of successive run statements) + cvm::step_absolute() % shared_freq == 0) { + // Share gradients and samples for shared ABF. + replica_share(); + } + + // ****************************************************************** + // ****** ABF Part II: calculate and apply the biasing force ****** + // ****************************************************************** + + // Reset biasing forces from previous timestep for (i = 0; i < num_variables(); i++) { colvar_forces[i].reset(); @@ -426,51 +397,20 @@ int colvarbias_abf::update() // Compute and apply the new bias, if applicable if (is_enabled(f_cvb_apply_force) && samples->index_ok(bin)) { - cvm::real count = cvm::real(samples->value(bin)); - cvm::real fact = 1.0; + std::vector force(num_variables()); + calc_biasing_force(force); - // Factor that ensures smooth introduction of the force - if ( count < full_samples ) { - fact = (count < min_samples) ? 0.0 : - (cvm::real(count - min_samples)) / (cvm::real(full_samples - min_samples)); - } - - std::vector grad(num_variables()); - - if ( pabf_freq ) { - // In projected ABF, the force is the PMF gradient estimate - pmf->vector_gradient_finite_diff(bin, grad); - } else { - // Normal ABF - gradients->vector_value(bin, grad); - } - -// if ( b_adiabatic_reweighting) { -// // Average of force according to conditional distribution of fictitious variable -// // need freshly integrated PMF, gradient TODO -// } else - if ( fact != 0.0 ) { - if ( (num_variables() == 1) && colvars[0]->periodic_boundaries() ) { - // Enforce a zero-mean bias on periodic, 1D coordinates - // in other words: boundary condition is that the biasing potential is periodic - // This is enforced naturally if using integrated PMF - colvar_forces[0].real_value = fact * (grad[0] - gradients->average ()); - } else { - for (i = 0; i < num_variables(); i++) { - // subtracting the mean force (opposite of the FE gradient) means adding the gradient - colvar_forces[i].real_value = fact * grad[i]; - } - } - if (cap_force) { - for (i = 0; i < num_variables(); i++) { - if ( colvar_forces[i].real_value * colvar_forces[i].real_value > max_force[i] * max_force[i] ) { - colvar_forces[i].real_value = (colvar_forces[i].real_value > 0 ? max_force[i] : -1.0 * max_force[i]); - } - } - } + for (size_t i = 0; i < num_variables(); i++) { + colvar_forces[i].real_value = force[i]; } } + + // ********************************* + // ****** End of ABF proper ****** + // ********************************* + + // update the output prefix; TODO: move later to setup_output() function if (cvm::main()->num_biases_feature(colvardeps::f_cvb_calc_pmf) == 1) { // This is the only bias computing PMFs @@ -479,19 +419,6 @@ int colvarbias_abf::update() output_prefix = cvm::output_prefix() + "." + this->name; } - if (shared_on && shared_last_step >= 0 && cvm::step_absolute() % shared_freq == 0) { - // Share gradients and samples for shared ABF. - replica_share(); - } - - // Prepare for the first sharing. - if (shared_last_step < 0) { - // Copy the current gradient and count values into last. - last_gradients->copy_grid(*gradients); - last_samples->copy_grid(*samples); - shared_last_step = cvm::step_absolute(); - cvm::log("Prepared sample and gradient buffers at step "+cvm::to_str(cvm::step_absolute())+".\n"); - } // update UI estimator every step if (b_UI_estimator) @@ -514,6 +441,86 @@ int colvarbias_abf::update() } + // **************************************** + // ****** Helper functions for ABF ****** + // **************************************** + + +int colvarbias_abf::update_system_force() +{ + size_t i; + // System force from atomic forces (or extended Lagrangian if applicable) + + for (i = 0; i < num_variables(); i++) { + if (colvars[i]->is_enabled(f_cv_subtract_applied_force)) { + // this colvar is already subtracting the ABF force + system_force[i] = colvars[i]->total_force().real_value; + } else { + system_force[i] = colvars[i]->total_force().real_value + - colvar_forces[i].real_value; + } + } + return COLVARS_OK; +} + + +cvm::real colvarbias_abf::smoothing_factor(cvm::real weight) +{ + cvm::real fact = 1.0; + if ( weight < full_samples ) { + if ( weight < min_samples) { + fact = 0.0; + } else { + fact = (weight - min_samples) / cvm::real(full_samples - min_samples); + } + } + return fact; +} + + +int colvarbias_abf::calc_biasing_force(std::vector &force) +{ + size_t i; + + // Pick between different types of biasing force + if ( pabf_freq ) { + // In projected ABF, the force is the PMF gradient estimate + pmf->vector_gradient_finite_diff(bin, force); + // Calculate ramp factor that ensures smooth introduction of the force + const cvm::real count = samples->value(bin); + const cvm::real fact = smoothing_factor(count); + for (i = 0; i < num_variables(); i++) { + force[i] *= fact; + } + } else { + // Normal ABF or eABF: use accumulated gradient average + gradients->vector_value_smoothed(bin, &force[0], true); + if ( (num_variables() == 1) && gradients->periodic[0] ) { + // Enforce a zero-mean bias on periodic, 1D coordinates + // in other words: boundary condition is that the biasing potential is periodic + // Only plain ABF needs this + force[0] = force[0] - gradients->average(); + } + } + + if (cap_force) { + for (i = 0; i < num_variables(); i++) { + if ( force[i] * force[i] > max_force[i] * max_force[i] ) { + force[i] = (force[i] > 0 ? max_force[i] : -1.0 * max_force[i]); + } + } + } + + return COLVARS_OK; +} + + + // ************************************ + // ****** Shared ABF functions ****** + // ************************************ + + + int colvarbias_abf::replica_share() { colvarproxy *proxy = cvm::main()->proxy; @@ -527,53 +534,82 @@ int colvarbias_abf::replica_share() { cvm::error("Error: shared ABF: Tried to apply shared ABF before any sampling had occurred.\n"); return COLVARS_ERROR; } + shared_on = true; // If called by a script, inform the rest of the code that we're sharing, eg. CZAR // Share gradients for shared ABF. cvm::log("shared ABF: Sharing gradient and samples among replicas at step "+cvm::to_str(cvm::step_absolute()) ); + if (!local_samples) { + // We arrive here if sharing has just been enabled by a script + // in which case local arrays have not been initialized yet + local_samples.reset(new colvar_grid_count(colvars)); + local_gradients.reset(new colvar_grid_gradient(colvars, local_samples)); + local_pmf.reset(new integrate_potential(colvars, local_gradients)); + } + // Calculate the delta gradient and count for the local replica + last_gradients->delta_grid(*gradients); + // Add the delta gradient and count to the accumulated local data + local_gradients->add_grid(*last_gradients); + + last_samples->delta_grid(*samples); + local_samples->add_grid(*last_samples); + + // Count of data items. - size_t data_n = gradients->raw_data_num(); - size_t samp_start = data_n*sizeof(cvm::real); - size_t msg_total = data_n*sizeof(size_t) + samp_start; + size_t samples_n = samples->raw_data_num(); + size_t gradients_n = gradients->raw_data_num(); + + size_t samp_start = gradients_n * sizeof(cvm::real); + int msg_total = samples_n * sizeof(size_t) + samp_start; char* msg_data = new char[msg_total]; - if (proxy->replica_index() == 0) { + if (cvm::main()->proxy->replica_index() == 0) { int p; // Replica 0 collects the delta gradient and count from the others. for (p = 1; p < proxy->num_replicas(); p++) { // Receive the deltas. - proxy->replica_comm_recv(msg_data, msg_total, p); + if (proxy->replica_comm_recv(msg_data, msg_total, p) != msg_total) { + cvm::error("Error getting shared ABF data from replica."); + return COLVARS_ERROR; + } // Map the deltas from the others into the grids. + // Re-use last_gradients as temp array, erasing its contents each time last_gradients->raw_data_in((cvm::real*)(&msg_data[0])); - last_samples->raw_data_in((size_t*)(&msg_data[samp_start])); - // Combine the delta gradient and count of the other replicas // with Replica 0's current state (including its delta). - gradients->add_grid( *last_gradients ); - samples->add_grid( *last_samples ); + gradients->add_grid(*last_gradients); + + last_samples->raw_data_in((size_t*)(&msg_data[samp_start])); + samples->add_grid(*last_samples); } // Now we must send the combined gradient to the other replicas. gradients->raw_data_out((cvm::real*)(&msg_data[0])); samples->raw_data_out((size_t*)(&msg_data[samp_start])); + for (p = 1; p < proxy->num_replicas(); p++) { - proxy->replica_comm_send(msg_data, msg_total, p); + if (proxy->replica_comm_send(msg_data, msg_total, p) != msg_total) { + cvm::error("Error sending shared ABF data to replica."); + return COLVARS_ERROR; + } } } else { // All other replicas send their delta gradient and count. - // Calculate the delta gradient and count. - last_gradients->delta_grid(*gradients); - last_samples->delta_grid(*samples); - // Cast the raw char data to the gradient and samples. last_gradients->raw_data_out((cvm::real*)(&msg_data[0])); last_samples->raw_data_out((size_t*)(&msg_data[samp_start])); - proxy->replica_comm_send(msg_data, msg_total, 0); + if (proxy->replica_comm_send(msg_data, msg_total, 0) != msg_total) { + cvm::error("Error sending shared ABF data to replica."); + return COLVARS_ERROR; + } // We now receive the combined gradient from Replica 0. - proxy->replica_comm_recv(msg_data, msg_total, 0); + if (proxy->replica_comm_recv(msg_data, msg_total, 0) != msg_total) { + cvm::error("Error getting shared ABF data from replica 0."); + return COLVARS_ERROR; + } // We sync to the combined gradient computed by Replica 0. gradients->raw_data_in((cvm::real*)(&msg_data[0])); samples->raw_data_in((size_t*)(&msg_data[samp_start])); @@ -590,18 +626,105 @@ int colvarbias_abf::replica_share() { last_samples->copy_grid(*samples); shared_last_step = cvm::step_absolute(); + cvm::log("RMSD btw. local and global ABF gradients: " + cvm::to_str(gradients->grid_rmsd(*local_gradients))); + if (b_integrate) { - // Update divergence to account for newly shared gradients + cvm::real err; + + // Update whole divergence field to account for newly shared gradients pmf->set_div(); + pmf->integrate(integrate_iterations, integrate_tol, err); + pmf->set_zero_minimum(); + local_pmf->set_div(); + local_pmf->integrate(integrate_iterations, integrate_tol, err); + local_pmf->set_zero_minimum(); + cvm::log("RMSD btw. local and global ABF FES: " + cvm::to_str(pmf->grid_rmsd(*local_pmf))); } return COLVARS_OK; } +int colvarbias_abf::replica_share_CZAR() { + colvarproxy *proxy = cvm::main()->proxy; + + cvm::log("shared eABF: Gathering CZAR gradient and samples from replicas at step "+cvm::to_str(cvm::step_absolute()) ); + + // Count of data items. + size_t samples_n = z_samples->raw_data_num(); + size_t gradients_n = z_gradients->raw_data_num(); + + size_t samp_start = gradients_n*sizeof(cvm::real); + int msg_total = samples_n*sizeof(size_t) + samp_start; + char* msg_data = new char[msg_total]; + + if (cvm::main()->proxy->replica_index() == 0) { + if (!global_z_samples) { + // We arrive here if sharing has just been enabled by a script + // Allocate grids for collective data, on replica 0 only + // overriding CZAR grids that are equal to local ones by default + global_z_samples.reset(new colvar_grid_count(colvars)); + global_z_gradients.reset(new colvar_grid_gradient(colvars, global_z_samples)); + global_czar_gradients.reset(new colvar_grid_gradient(colvars)); + global_czar_pmf.reset(new integrate_potential(colvars, global_czar_gradients)); + } + + // Start with data from replica 0 + global_z_gradients->copy_grid(*z_gradients); + global_z_samples->copy_grid(*z_samples); + + int p; + // Replica 0 collects the gradient and count from the others. + for (p = 1; p < proxy->num_replicas(); p++) { + if (proxy->replica_comm_recv(msg_data, msg_total, p) != msg_total) { + cvm::error("Error getting shared ABF data from replica."); + return COLVARS_ERROR; + } + + // Map the deltas from the others into the grids. + // Re-use z_gradients_in, erasing its contents each time + z_gradients_in->raw_data_in((cvm::real*)(&msg_data[0])); + z_samples_in->raw_data_in((size_t*)(&msg_data[samp_start])); + + // Combine the new gradient and count of the other replicas + // with Replica 0's current state + global_z_gradients->add_grid(*z_gradients_in); + global_z_samples->add_grid(*z_samples_in); + } + } else { + // All other replicas send their current z gradient and z count. + z_gradients->raw_data_out((cvm::real*)(&msg_data[0])); + z_samples->raw_data_out((size_t*)(&msg_data[samp_start])); + if (proxy->replica_comm_send(msg_data, msg_total, 0) != msg_total) { + cvm::error("Error sending shared ABF data to replica."); + return COLVARS_ERROR; + } + } + + // Without a barrier it's possible that one replica starts + // share 2 when other replicas haven't finished share 1. + proxy->replica_comm_barrier(); + // Done syncing the replicas. + delete[] msg_data; + + return COLVARS_OK; +} + + + // ***************************** + // ****** I/O functions ****** + // ***************************** + + +size_t colvarbias_abf::replica_share_freq() const +{ + return shared_freq; +} + + template int colvarbias_abf::write_grid_to_file(T const *grid, std::string const &filename, bool close) { - std::ostream &os = cvm::proxy->output_stream(filename); + std::ostream &os = cvm::proxy->output_stream(filename, "multicolumn grid file"); if (!os) { return cvm::error("Error opening file " + filename + " for writing.\n", COLVARS_ERROR | COLVARS_FILE_ERROR); } @@ -619,7 +742,7 @@ template int colvarbias_abf::write_grid_to_file(T const *grid, // (could be implemented as multiple dx files) if (num_variables() > 2 && close) { std::string dx = filename + ".dx"; - std::ostream &dx_os = cvm::proxy->output_stream(dx); + std::ostream &dx_os = cvm::proxy->output_stream(dx, "OpenDX grid file"); if (!dx_os) { return cvm::error("Error opening file " + dx + " for writing.\n", COLVARS_ERROR | COLVARS_FILE_ERROR); } @@ -637,45 +760,77 @@ template int colvarbias_abf::write_grid_to_file(T const *grid, } -void colvarbias_abf::write_gradients_samples(const std::string &prefix, bool close) +void colvarbias_abf::write_gradients_samples(const std::string &prefix, bool close, bool local) { colvarproxy *proxy = cvm::main()->proxy; - write_grid_to_file(samples, prefix + ".count", close); - write_grid_to_file(gradients, prefix + ".grad", close); + // The following are local aliases for the class' unique pointers + colvar_grid_count *samples_out, *z_samples_out; + colvar_grid_gradient *gradients_out, *z_gradients_out, *czar_gradients_out; + integrate_potential *pmf_out, *czar_pmf_out; + + // In shared ABF, write grids containing local data only if requested + if (local) { + samples_out = local_samples.get(); + gradients_out = local_gradients.get(); + pmf_out = local_pmf.get(); + // Update the divergence before integrating the local PMF below + // only needs to happen here, just before output + local_pmf->set_div(); + z_samples_out = z_samples.get(); + z_gradients_out = z_gradients.get(); + czar_gradients_out = czar_gradients.get(); + czar_pmf_out = czar_pmf.get(); + } else { + samples_out = samples.get(); + gradients_out = gradients.get(); + pmf_out = pmf.get(); + // Note: outside of shared ABF, "global" CZAR grids are just the local ones + z_samples_out = global_z_samples.get(); + z_gradients_out = global_z_gradients.get(); + czar_gradients_out = global_czar_gradients.get(); + czar_pmf_out = global_czar_pmf.get(); + } + + write_grid_to_file(samples_out, prefix + ".count", close); + write_grid_to_file(gradients_out, prefix + ".grad", close); if (b_integrate) { // Do numerical integration (to high precision) and output a PMF cvm::real err; - pmf->integrate(integrate_iterations, integrate_tol, err); - pmf->set_zero_minimum(); - write_grid_to_file(pmf, prefix + ".pmf", close); + // Divergence has already been updated on the fly for the global PMF (member data 'pmf') + pmf_out->integrate(integrate_iterations, integrate_tol, err); + pmf_out->set_zero_minimum(); + write_grid_to_file(pmf_out, prefix + ".pmf", close); } if (b_CZAR_estimator) { // Write eABF CZAR-related quantities - write_grid_to_file(z_samples, prefix + ".zcount", close); + write_grid_to_file(z_samples_out, prefix + ".zcount", close); if (b_czar_window_file) { - write_grid_to_file(z_gradients, prefix + ".zgrad", close); + write_grid_to_file(z_gradients_out, prefix + ".zgrad", close); } - // Calculate CZAR estimator of gradients - for (std::vector ix = czar_gradients->new_index(); - czar_gradients->index_ok(ix); czar_gradients->incr(ix)) { - for (size_t n = 0; n < czar_gradients->multiplicity(); n++) { - czar_gradients->set_value(ix, z_gradients->value_output(ix, n) - - proxy->target_temperature() * proxy->boltzmann() * z_samples->log_gradient_finite_diff(ix, n), n); + // Update the CZAR estimator of gradients, except at step 0 + // in which case we preserve any existing data (e.g. read via inputPrefix, used to join strata in stratified eABF) + if (cvm::step_relative() > 0) { + for (std::vector iz_bin = czar_gradients_out->new_index(); + czar_gradients_out->index_ok(iz_bin); czar_gradients_out->incr(iz_bin)) { + for (size_t n = 0; n < czar_gradients_out->multiplicity(); n++) { + czar_gradients_out->set_value(iz_bin, z_gradients_out->value_output(iz_bin, n) + - proxy->target_temperature() * proxy->boltzmann() * z_samples_out->log_gradient_finite_diff(iz_bin, n), n); + } } } - write_grid_to_file(czar_gradients, prefix + ".czar.grad", close); + write_grid_to_file(czar_gradients_out, prefix + ".czar.grad", close); if (b_integrate) { // Do numerical integration (to high precision) and output a PMF cvm::real err; - czar_pmf->set_div(); - czar_pmf->integrate(integrate_iterations, integrate_tol, err); - czar_pmf->set_zero_minimum(); - write_grid_to_file(czar_pmf, prefix + ".czar.pmf", close); + czar_pmf_out->set_div(); + czar_pmf_out->integrate(integrate_iterations, integrate_tol, err); + czar_pmf_out->set_zero_minimum(); + write_grid_to_file(czar_pmf_out, prefix + ".czar.pmf", close); } } return; @@ -685,80 +840,98 @@ void colvarbias_abf::write_gradients_samples(const std::string &prefix, bool clo // For Tcl implementation of selection rules. /// Give the total number of bins for a given bias. int colvarbias_abf::bin_num() { - return samples->number_of_points(0); + return samples->number_of_points(); } + /// Calculate the bin index for a given bias. int colvarbias_abf::current_bin() { - return samples->current_bin_scalar(0); + return samples->current_bin_flat_bound(); } + /// Give the count at a given bin index. int colvarbias_abf::bin_count(int bin_index) { if (bin_index < 0 || bin_index >= bin_num()) { cvm::error("Error: Tried to get bin count from invalid bin index "+cvm::to_str(bin_index)); return -1; } - std::vector ix(1,(int)bin_index); - return samples->value(ix); + return int(samples->get_value(bin_index)); } +// Return the average number of samples in a given "radius" around current bin +int colvarbias_abf::colvarbias_abf::local_sample_count(int radius) { + return samples->local_sample_count(radius); +} int colvarbias_abf::read_gradients_samples() { - int error_code = COLVARS_OK; + int err = COLVARS_OK; + // Reading the CZAR gradients is necessary for joining strata in stratified eABF + std::unique_ptr czar_gradients_in; - std::string samples_in_name, gradients_in_name, z_samples_in_name, z_gradients_in_name; + if (b_CZAR_estimator) { + // CZAR gradients are usually computed as needed from z-gradients and z_samples + // Therefore the czar_gradients grid is not linked to a sampling grid + // Here we define a temporary czar_gradients grid linked to z_samples, + // to correctly average input gradients if overlapping + czar_gradients_in.reset(new colvar_grid_gradient(colvars, z_samples)); + } for ( size_t i = 0; i < input_prefix.size(); i++ ) { - samples_in_name = input_prefix[i] + ".count"; - gradients_in_name = input_prefix[i] + ".grad"; - z_samples_in_name = input_prefix[i] + ".zcount"; - z_gradients_in_name = input_prefix[i] + ".zgrad"; + std::string prefix = input_prefix[i]; + // For user-provided files, the per-bias naming scheme may not apply - cvm::log("Reading sample count from " + samples_in_name + - " and gradient from " + gradients_in_name); - - error_code |= samples->read_multicol(samples_in_name, - "ABF samples file", - true); - - error_code |= gradients->read_multicol(gradients_in_name, - "ABF gradient file", - true); + err |= samples->read_multicol(prefix + ".count", "ABF samples file", true); + err |= gradients->read_multicol(prefix + ".grad", "ABF gradient file", true); + if (shared_on) { + last_gradients->copy_grid(*gradients); + last_samples->copy_grid(*samples); + } if (b_CZAR_estimator) { // Read eABF z-averaged data for CZAR - cvm::log("Reading z-histogram from " + z_samples_in_name + " and z-gradient from " + z_gradients_in_name); - error_code |= z_samples->read_multicol(z_samples_in_name, - "eABF z-histogram file", - true); - error_code |= z_gradients->read_multicol(z_gradients_in_name, - "eABF z-gradient file", - true); + err |= z_samples->read_multicol(prefix + ".zcount", "eABF z-histogram file", true); + err |= z_gradients->read_multicol(prefix + ".zgrad", "eABF z-gradient file", true); + err |= czar_gradients_in->read_multicol(prefix + ".czar.grad", "eABF CZAR gradient file", true); } } - return error_code; + if (b_CZAR_estimator) { + // Now copy real CZAR gradients (divided by total count) to the final grid + for (std::vector ix = czar_gradients->new_index(); + czar_gradients->index_ok(ix); czar_gradients->incr(ix)) { + for (size_t n = 0; n < czar_gradients->multiplicity(); n++) { + czar_gradients->set_value(ix, czar_gradients_in->value_output(ix, n), n); + } + } + } + return err; } -std::ostream & colvarbias_abf::write_state_data(std::ostream& os) +template OST & colvarbias_abf::write_state_data_template_(OST &os) { - std::ios::fmtflags flags(os.flags()); + auto flags = os.flags(); os.setf(std::ios::fmtflags(0), std::ios::floatfield); // default floating-point format - os << "\nsamples\n"; - samples->write_raw(os, 8); - os.flags(flags); - os << "\ngradient\n"; + write_state_data_key(os, "samples"); + samples->write_raw(os, 8); + + write_state_data_key(os, "gradient"); gradients->write_raw(os, 8); + if (shared_on) { + write_state_data_key(os, "local_samples"); + local_samples->write_raw(os, 8); + write_state_data_key(os, "local_gradient"); + local_gradients->write_raw(os, 8); + } + if (b_CZAR_estimator) { os.setf(std::ios::fmtflags(0), std::ios::floatfield); // default floating-point format - os << "\nz_samples\n"; + write_state_data_key(os, "z_samples"); z_samples->write_raw(os, 8); - os.flags(flags); - os << "\nz_gradient\n"; + write_state_data_key(os, "z_gradient"); z_gradients->write_raw(os, 8); } @@ -767,7 +940,19 @@ std::ostream & colvarbias_abf::write_state_data(std::ostream& os) } -std::istream & colvarbias_abf::read_state_data(std::istream& is) +std::ostream & colvarbias_abf::write_state_data(std::ostream& os) +{ + return write_state_data_template_(os); +} + + +cvm::memory_stream & colvarbias_abf::write_state_data(cvm::memory_stream& os) +{ + return write_state_data_template_(os); +} + + +template IST &colvarbias_abf::read_state_data_template_(IST &is) { if ( input_prefix.size() > 0 ) { cvm::error("ERROR: cannot provide both inputPrefix and a colvars state file.\n", COLVARS_INPUT_ERROR); @@ -791,6 +976,21 @@ std::istream & colvarbias_abf::read_state_data(std::istream& is) pmf->set_div(); } + if (shared_on) { + if (! read_state_data_key(is, "local_samples")) { + return is; + } + if (! local_samples->read_raw(is)) { + return is; + } + if (! read_state_data_key(is, "local_gradient")) { + return is; + } + if (! local_gradients->read_raw(is)) { + return is; + } + } + if (b_CZAR_estimator) { if (! read_state_data_key(is, "z_samples")) { @@ -808,29 +1008,64 @@ std::istream & colvarbias_abf::read_state_data(std::istream& is) } } + // Last samples / gradients must be updated after restart + // reproducing the state after the last sharing step of previous run + if (shared_on) { + last_gradients->copy_grid(*gradients); + last_samples->copy_grid(*samples); + shared_last_step = cvm::step_absolute(); + } + return is; } +std::istream & colvarbias_abf::read_state_data(std::istream& is) +{ + return read_state_data_template_(is); +} + + +cvm::memory_stream & colvarbias_abf::read_state_data(cvm::memory_stream& is) +{ + return read_state_data_template_(is); +} + + int colvarbias_abf::write_output_files() { if (cvm::debug()) { cvm::log("ABF bias trying to write gradients and samples to disk"); } - if (shared_on && cvm::main()->proxy->replica_index() > 0 - && ! (b_CZAR_estimator || b_UI_estimator) ) { - // No need to report the same data as replica 0, let it do the I/O job - // except if using an eABF FE estimator - return COLVARS_OK; + // In shared eABF/CZAR, the communication routine needs to run on all ranks + if (shared_on) { + if (b_CZAR_estimator) replica_share_CZAR(); } - write_gradients_samples(output_prefix); - if (b_history_files) { - if ((cvm::step_absolute() % history_freq) == 0) { - write_gradients_samples(output_prefix + ".hist", false); + // In shared setting, output local data for all replicas + if (shared_on) { + // Write local data on all replicas + write_gradients_samples(output_prefix, true, true); + + if (cvm::main()->proxy->replica_index() > 0) { + // No need to report the same data as replica 0, let it do the I/O job + return COLVARS_OK; } } + // In shared ABF, only replica 0 reaches this + // filename prefix for master replica + // used in mwABF to distinguish local from complete data + std::string master_prefix = (shared_on ? output_prefix + ".all" : output_prefix); + write_gradients_samples(master_prefix); + + if ((history_freq > 0) && + (!shared_on || cvm::main()->proxy->replica_index() == 0) && // if shared, only on replica 0 + (cvm::step_absolute() % history_freq == 0) && // at requested frequency + (cvm::step_absolute() != history_last_step)) { // not twice the same timestep + write_gradients_samples(master_prefix + ".hist", false); + history_last_step = cvm::step_absolute(); + } if (b_UI_estimator) { eabf_UI.calc_pmf(); @@ -848,14 +1083,13 @@ int colvarbias_abf::calc_energy(std::vector const *values) if (num_variables() > 1 || values != NULL) { // Use simple estimate: neglect effect of fullSamples, // return value at center of bin - if (pmf != NULL) { - std::vector const curr_bin = values ? + if (pmf) { + std::vector curr_bin = values ? pmf->get_colvars_index(*values) : pmf->get_colvars_index(); - - if (pmf->index_ok(curr_bin)) { - bias_energy = pmf->value(curr_bin); - } + pmf->set_zero_minimum(); + pmf->wrap_to_edge(curr_bin, curr_bin); // Closest edge if outside of grid + bias_energy = pmf->value(curr_bin); } return COLVARS_OK; } @@ -870,28 +1104,14 @@ int colvarbias_abf::calc_energy(std::vector const *values) cvm::real sum = 0.0; for (int i = 0; i < home; i++) { std::vector ix(1,i); - - // Include the full_samples factor if necessary. - unsigned int count = samples->value(ix); - cvm::real fact = 1.0; - if ( count < full_samples ) { - fact = (count < min_samples) ? 0.0 : - (cvm::real(count - min_samples)) / (cvm::real(full_samples - min_samples)); - } - if (count > 0) sum += fact*gradients->value(ix)/count*gradients->widths[0]; + // Include the smoothing factor if necessary. + sum += gradients->value_output_smoothed(ix, true) * gradients->widths[0]; } // Integrate the gradient up to the current position in the home interval, a fractional portion of a bin. std::vector ix(1,home); cvm::real frac = gradients->current_bin_scalar_fraction(0); - unsigned int count = samples->value(ix); - cvm::real fact = 1.0; - if ( count < full_samples ) { - fact = (count < min_samples) ? 0.0 : - (cvm::real(count - min_samples)) / (cvm::real(full_samples - min_samples)); - } - if (count > 0) - sum += fact*gradients->value(ix)/count*gradients->widths[0]*frac; + sum += gradients->value_output_smoothed(ix, true) * gradients->widths[0] * frac; // The applied potential is the negative integral of force samples. bias_energy = -sum; diff --git a/lib/colvars/colvarbias_abf.h b/lib/colvars/colvarbias_abf.h index f5d5bd267f..4426a8a3f4 100644 --- a/lib/colvars/colvarbias_abf.h +++ b/lib/colvars/colvarbias_abf.h @@ -14,13 +14,14 @@ #include #include #include +#include #include "colvarproxy.h" #include "colvarbias.h" #include "colvargrid.h" #include "colvar_UIestimator.h" -typedef cvm::real* gradient_t; +typedef cvm::real *gradient_t; /// ABF bias @@ -31,17 +32,14 @@ public: /// Constructor for ABF bias colvarbias_abf(char const *key); /// Initializer for ABF bias - virtual int init(std::string const &conf); + int init(std::string const &conf) override; /// Default destructor for ABF bias - virtual ~colvarbias_abf(); + ~colvarbias_abf() override; /// Per-timestep update of ABF bias - virtual int update(); + int update() override; private: - /// Filename prefix for human-readable gradient/sample count output - std::string output_prefix; - /// Base filename(s) for reading previous gradient data (replaces data from restart file) std::vector input_prefix; @@ -57,8 +55,8 @@ private: size_t full_samples; /// Number of samples per bin before applying a scaled-down biasing force size_t min_samples; - /// Write combined files with a history of all output data? - bool b_history_files; + /// Latest absolute time step at which history files were written + cvm::step_number history_last_step; /// Write CZAR output file for stratified eABF (.zgrad) bool b_czar_window_file; /// Number of timesteps between recording data in history files (if non-zero) @@ -99,75 +97,104 @@ private: gradient_t system_force; /// n-dim grid of free energy gradients - colvar_grid_gradient *gradients; + std::shared_ptr gradients; /// n-dim grid of number of samples - colvar_grid_count *samples; + std::shared_ptr samples; /// n-dim grid of pmf (dimension 1 to 3) - integrate_potential *pmf; + std::shared_ptr pmf; /// n-dim grid: average force on "real" coordinate for eABF z-based estimator - colvar_grid_gradient *z_gradients; + std::shared_ptr z_gradients; /// n-dim grid of number of samples on "real" coordinate for eABF z-based estimator - colvar_grid_count *z_samples; - /// n-dim grid containing CZAR estimator of "real" free energy gradients - colvar_grid_gradient *czar_gradients; + std::shared_ptr z_samples; + /// n-dim grid containing CZAR estimatr of "real" free energy gradients + std::shared_ptr czar_gradients; /// n-dim grid of CZAR pmf (dimension 1 to 3) - integrate_potential *czar_pmf; + std::shared_ptr czar_pmf; - inline int update_system_force(size_t i) - { - if (colvars[i]->is_enabled(f_cv_subtract_applied_force)) { - // this colvar is already subtracting the ABF force - system_force[i] = colvars[i]->total_force().real_value; - } else { - system_force[i] = colvars[i]->total_force().real_value - - colvar_forces[i].real_value; - // If hideJacobian is active then total_force has an extra term of -fj - // which is the Jacobian-compensating force at the colvar level - } - if (cvm::debug()) - cvm::log("ABF System force calc: cv " + cvm::to_str(i) + - " fs " + cvm::to_str(system_force[i]) + - " = ft " + cvm::to_str(colvars[i]->total_force().real_value) + - " - fa " + cvm::to_str(colvar_forces[i].real_value)); - return COLVARS_OK; - } + /// Calculate system force for all colvars + int update_system_force(); + + /// Calulate the biasing force for the current bin + int calc_biasing_force(std::vector &force); + + /// Calulate the smoothing factor to apply to biasing forces for given local count + cvm::real smoothing_factor(cvm::real weight); // shared ABF bool shared_on; size_t shared_freq; cvm::step_number shared_last_step; - // Share between replicas -- may be called independently of update - virtual int replica_share(); - // Store the last set for shared ABF - colvar_grid_gradient *last_gradients; - colvar_grid_count *last_samples; + // Share between replicas -- may be called independently of update + int replica_share() override; + + // Share data needed for CZAR between replicas - called before output only + int replica_share_CZAR(); + + /// Report the frequency at which this bias needs to communicate with replicas + size_t replica_share_freq() const override; + + // Data just after the last share (start of cycle) in shared ABF + std::unique_ptr last_gradients; + std::shared_ptr last_samples; + // eABF/CZAR local data last shared + std::unique_ptr z_gradients_in; + std::shared_ptr z_samples_in; + // ABF data from local replica only in shared ABF + std::shared_ptr local_gradients; + std::shared_ptr local_samples; + std::unique_ptr local_pmf; + // eABF/CZAR data collected from all replicas in shared eABF on replica 0 + // if non-shared, aliases of regular CZAR grids, for output purposes + std::shared_ptr global_z_gradients; + std::shared_ptr global_z_samples; + std::shared_ptr global_czar_gradients; + std::shared_ptr global_czar_pmf; + // For Tcl implementation of selection rules. /// Give the total number of bins for a given bias. - virtual int bin_num(); + int bin_num() override; /// Calculate the bin index for a given bias. - virtual int current_bin(); + int current_bin() override; //// Give the count at a given bin index. - virtual int bin_count(int bin_index); + int bin_count(int bin_index) override; + /// Return the average number of samples in a given "radius" around current bin + int local_sample_count(int radius) override; /// Write human-readable FE gradients and sample count, and DX file in dim > 2 - void write_gradients_samples(const std::string &prefix, bool close = true); + /// \param local write grids contining replica-local data in shared ABF + void write_gradients_samples(const std::string &prefix, bool close = true, bool local = false); /// Read human-readable FE gradients and sample count (if not using restart) int read_gradients_samples(); - /// Template used in write_gradient_samples() + /// Shorthand template used in write_gradient_samples() template int write_grid_to_file(T const *grid, std::string const &name, bool close); - virtual std::istream& read_state_data(std::istream&); - virtual std::ostream& write_state_data(std::ostream&); - virtual int write_output_files(); +private: + + /// Generic stream writing function (formatted and not) + template OST &write_state_data_template_(OST &os); + + /// Generic stream readingx function (formatted and not) + template IST &read_state_data_template_(IST &is); + +public: + + std::ostream &write_state_data(std::ostream &os) override; + + cvm::memory_stream &write_state_data(cvm::memory_stream &os) override; + + std::istream &read_state_data(std::istream &is) override; + + cvm::memory_stream &read_state_data(cvm::memory_stream &is) override; + + int write_output_files() override; /// Calculate the bias energy for 1D ABF - virtual int calc_energy(std::vector const *values); + int calc_energy(std::vector const *values) override; }; - #endif diff --git a/lib/colvars/colvarbias_abmd.cpp b/lib/colvars/colvarbias_abmd.cpp new file mode 100644 index 0000000000..4825c73be4 --- /dev/null +++ b/lib/colvars/colvarbias_abmd.cpp @@ -0,0 +1,136 @@ +// -*- c++ -*- + +// This file is part of the Collective Variables module (Colvars). +// The original version of Colvars and its updates are located at: +// https://github.com/Colvars/colvars +// Please update all Colvars source files before making any changes. +// If you wish to distribute your changes, please submit them to the +// Colvars repository at GitHub. + + +#include "colvarbias_abmd.h" +#include "colvarproxy.h" +#include + + +colvarbias_abmd::colvarbias_abmd(char const *key) + : colvarbias(key), + colvarbias_ti(key) +{ +} + + +int colvarbias_abmd::init(std::string const &conf) +{ + cvm::main()->cite_feature("ABMD bias"); + + int err = colvarbias::init(conf); + err |= colvarbias_ti::init(conf); + if (err != COLVARS_OK) return err; + + enable(f_cvb_apply_force); + + if (num_variables() != 1) { + return cvm::error("ABMD requires exactly one collective variable.\n", COLVARS_INPUT_ERROR); + } + + if ( ! (variables(0))->is_enabled(f_cv_scalar) ) { + return cvm::error("ABMD colvar must be scalar.\n", COLVARS_INPUT_ERROR); + } + + get_keyval(conf, "forceConstant", k); + get_keyval(conf, "decreasing", decreasing, decreasing); + get_keyval(conf, "stoppingValue", stopping_val); + + return COLVARS_OK; +} + + +int colvarbias_abmd::update() +{ + if (!cvm::main()->proxy->simulation_running()) { + return COLVARS_OK; + } + + colvar const *cv = variables(0); + cvm::real const val = cv->value().real_value; + + if (!ref_initialized) { + ref_val = val; + ref_initialized = true; + } + + // Compute sign factor to unify increasing and decreasing cases below + // less conditionals, more arithmetic + cvm::real const sign = decreasing ? -1. : 1.; + cvm::real const diff = (val - ref_val) * sign; + + if ( diff > 0. ) { + colvar_forces[0] = 0.; + bias_energy = 0.; + if ( (ref_val-stopping_val) * sign <= 0. ) ref_val = val; + } else { + colvar_forces[0] = - sign * k * diff; + bias_energy = 0.5 * k * diff * diff;; + } + return COLVARS_OK; +} + + +std::string const colvarbias_abmd::get_state_params() const +{ + std::ostringstream os; + os.setf(std::ios::scientific, std::ios::floatfield); + + os << " refValue " + << std::setprecision(cvm::cv_prec) << std::setw(cvm::cv_width) + << ref_val << "\n"; + os << " stoppingValue " << stopping_val << "\n"; + os << " forceConstant " << k << "\n"; + os << " decreasing " << (decreasing ? "on" : "off") << "\n"; + + return (colvarbias::get_state_params() + os.str()); +} + + +int colvarbias_abmd::set_state_params(std::string const &conf) +{ + int error_code = colvarbias::set_state_params(conf); + + if (error_code != COLVARS_OK) { + return error_code; + } + + get_keyval(conf, "refValue", ref_val, ref_val, + colvarparse::parse_restart | colvarparse::parse_required); + ref_initialized = true; + + get_keyval(conf, "forceConstant", k, k, + colvarparse::parse_restart | colvarparse::parse_required); + get_keyval(conf, "decreasing", decreasing, decreasing, + colvarparse::parse_restart | colvarparse::parse_required); + get_keyval(conf, "stoppingValue", stopping_val, stopping_val, + colvarparse::parse_restart | colvarparse::parse_required); + + return COLVARS_OK; +} + + +std::ostream & colvarbias_abmd::write_traj_label(std::ostream &os) +{ + size_t const this_cv_width = (variables(0)->value()).output_width(cvm::cv_width); + os << " ref_" + << cvm::wrap_string(variables(0)->name, this_cv_width-4); + + return os; +} + + +std::ostream & colvarbias_abmd::write_traj(std::ostream &os) +{ + os << " " + << std::setprecision(cvm::en_prec) << std::setw(cvm::en_width) + << ref_val; + + return os; +} diff --git a/lib/colvars/colvarbias_abmd.h b/lib/colvars/colvarbias_abmd.h new file mode 100644 index 0000000000..96278c2de8 --- /dev/null +++ b/lib/colvars/colvarbias_abmd.h @@ -0,0 +1,49 @@ +// -*- c++ -*- + +// This file is part of the Collective Variables module (Colvars). +// The original version of Colvars and its updates are located at: +// https://github.com/Colvars/colvars +// Please update all Colvars source files before making any changes. +// If you wish to distribute your changes, please submit them to the +// Colvars repository at GitHub. + +#ifndef COLVARBIAS_ABMD_H +#define COLVARBIAS_ABMD_H + +#include "colvarbias_restraint.h" + + +/// \brief Adiabatic Bias MD +class colvarbias_abmd + : public colvarbias_ti +{ +public: + + colvarbias_abmd(char const *key); + virtual int init(std::string const &conf); + virtual int update(); + virtual std::string const get_state_params() const; + virtual int set_state_params(std::string const &conf); + virtual std::ostream & write_traj_label(std::ostream &os); + virtual std::ostream & write_traj(std::ostream &os); + +protected: + + /// \brief Location of the moving wall + cvm::real ref_val = 0.; + + /// \brief Has ref_val already been set? + bool ref_initialized = false; + + /// \brief Value of the reference where it stops moving + cvm::real stopping_val = 0.; + + /// \brief Is the target moving down? + bool decreasing = false; + + /// \brief Restraint force constant + cvm::real k = 0.; +}; + + +#endif diff --git a/lib/colvars/colvarbias_alb.cpp b/lib/colvars/colvarbias_alb.cpp index b432659bf4..5b664b8c0b 100644 --- a/lib/colvars/colvarbias_alb.cpp +++ b/lib/colvars/colvarbias_alb.cpp @@ -9,7 +9,6 @@ #include #include -#include #include "colvarmodule.h" #include "colvarproxy.h" @@ -40,7 +39,10 @@ colvarbias_alb::colvarbias_alb(char const *key) int colvarbias_alb::init(std::string const &conf) { colvarproxy *proxy = cvm::main()->proxy; - colvarbias::init(conf); + int err = colvarbias::init(conf); + if (err != COLVARS_OK) { + return err; + } cvm::main()->cite_feature("ALB colvar bias implementation"); enable(f_cvb_scalar_variables); diff --git a/lib/colvars/colvarbias_histogram.cpp b/lib/colvars/colvarbias_histogram.cpp index 84f1a5bdee..98de275304 100644 --- a/lib/colvars/colvarbias_histogram.cpp +++ b/lib/colvars/colvarbias_histogram.cpp @@ -7,10 +7,13 @@ // If you wish to distribute your changes, please submit them to the // Colvars repository at GitHub. +#include + #include "colvarmodule.h" #include "colvarproxy.h" #include "colvar.h" #include "colvarbias_histogram.h" +#include "colvars_memstream.h" colvarbias_histogram::colvarbias_histogram(char const *key) @@ -23,7 +26,10 @@ colvarbias_histogram::colvarbias_histogram(char const *key) int colvarbias_histogram::init(std::string const &conf) { - colvarbias::init(conf); + int err = colvarbias::init(conf); + if (err != COLVARS_OK) { + return err; + } cvm::main()->cite_feature("Histogram colvar bias implementation"); enable(f_cvb_scalar_variables); @@ -125,22 +131,6 @@ int colvarbias_histogram::update() // assign a valid bin size bin.assign(num_variables(), 0); - if (out_name.size() == 0) { - // At the first timestep, we need to assign out_name since - // output_prefix is unset during the constructor - if (cvm::step_relative() == 0) { - out_name = cvm::output_prefix() + "." + this->name + ".dat"; - cvm::log("Histogram " + this->name + " will be written to file \"" + out_name + "\"\n"); - } - } - - if (out_name_dx.size() == 0) { - if (cvm::step_relative() == 0) { - out_name_dx = cvm::output_prefix() + "." + this->name + ".dx"; - cvm::log("Histogram " + this->name + " will be written to file \"" + out_name_dx + "\"\n"); - } - } - if (colvar_array_size == 0) { // update indices for scalar values size_t i; @@ -181,6 +171,16 @@ int colvarbias_histogram::write_output_files() int error_code = COLVARS_OK; + // Set default filenames, if none have been provided + if (!cvm::output_prefix().empty()) { + if (out_name.empty()) { + out_name = cvm::output_prefix() + "." + this->name + ".dat"; + } + if (out_name_dx.empty()) { + out_name_dx = cvm::output_prefix() + "." + this->name + ".dx"; + } + } + if (out_name.size() && out_name != "none") { cvm::log("Writing the histogram file \""+out_name+"\".\n"); error_code |= grid->write_multicol(out_name, "histogram output file"); @@ -197,13 +197,18 @@ int colvarbias_histogram::write_output_files() std::istream & colvarbias_histogram::read_state_data(std::istream& is) { - if (! read_state_data_key(is, "grid")) { - return is; - } - if (! grid->read_raw(is)) { - return is; + if (read_state_data_key(is, "grid")) { + grid->read_raw(is); } + return is; +} + +cvm::memory_stream & colvarbias_histogram::read_state_data(cvm::memory_stream& is) +{ + if (read_state_data_key(is, "grid")) { + grid->read_raw(is); + } return is; } @@ -212,8 +217,16 @@ std::ostream & colvarbias_histogram::write_state_data(std::ostream& os) { std::ios::fmtflags flags(os.flags()); os.setf(std::ios::fmtflags(0), std::ios::floatfield); - os << "grid\n"; + write_state_data_key(os, "grid"); grid->write_raw(os, 8); os.flags(flags); return os; } + + +cvm::memory_stream & colvarbias_histogram::write_state_data(cvm::memory_stream& os) +{ + write_state_data_key(os, "grid"); + grid->write_raw(os); + return os; +} diff --git a/lib/colvars/colvarbias_histogram.h b/lib/colvars/colvarbias_histogram.h index 6044fa189e..2c6ee84d1f 100644 --- a/lib/colvars/colvarbias_histogram.h +++ b/lib/colvars/colvarbias_histogram.h @@ -24,11 +24,16 @@ class colvarbias_histogram : public colvarbias { public: colvarbias_histogram(char const *key); - ~colvarbias_histogram(); + virtual ~colvarbias_histogram(); virtual int init(std::string const &conf); virtual int update(); virtual int write_output_files(); + virtual std::ostream & write_state_data(std::ostream &os); + virtual cvm::memory_stream & write_state_data(cvm::memory_stream &os); + virtual std::istream & read_state_data(std::istream &is); + virtual cvm::memory_stream & read_state_data(cvm::memory_stream &is); + protected: /// n-dim histogram @@ -40,9 +45,6 @@ protected: size_t colvar_array_size; /// If colvar_array_size is larger than 1, weigh each one by this number before accumulating the histogram std::vector weights; - - virtual std::istream & read_state_data(std::istream &is); - virtual std::ostream & write_state_data(std::ostream &os); }; #endif diff --git a/lib/colvars/colvarbias_histogram_reweight_amd.cpp b/lib/colvars/colvarbias_histogram_reweight_amd.cpp index 85f1bde35c..de2f6d9b8a 100644 --- a/lib/colvars/colvarbias_histogram_reweight_amd.cpp +++ b/lib/colvars/colvarbias_histogram_reweight_amd.cpp @@ -9,6 +9,7 @@ #include "colvarbias_histogram_reweight_amd.h" #include "colvarproxy.h" +#include "colvars_memstream.h" colvarbias_reweightaMD::colvarbias_reweightaMD(char const *key) : colvarbias_histogram(key), grid_count(NULL), grid_dV(NULL), @@ -343,23 +344,37 @@ void colvarbias_reweightaMD::compute_cumulant_expansion_factor( } } -std::ostream & colvarbias_reweightaMD::write_state_data(std::ostream& os) + +template OST & colvarbias_reweightaMD::write_state_data_template_(OST& os) { std::ios::fmtflags flags(os.flags()); os.setf(std::ios::fmtflags(0), std::ios::floatfield); - os << "grid\n"; + write_state_data_key(os, "grid"); grid->write_raw(os, 8); - os << "grid_count\n"; + write_state_data_key(os, "grid_count"); grid_count->write_raw(os, 8); - os << "grid_dV\n"; + write_state_data_key(os, "grid_dV"); grid_dV->write_raw(os, 8); - os << "grid_dV_square\n"; + write_state_data_key(os, "grid_dV_square"); grid_dV_square->write_raw(os, 8); os.flags(flags); return os; } -std::istream & colvarbias_reweightaMD::read_state_data(std::istream& is) + +std::ostream & colvarbias_reweightaMD::write_state_data(std::ostream& os) +{ + return write_state_data_template_(os); +} + + +cvm::memory_stream & colvarbias_reweightaMD::write_state_data(cvm::memory_stream& os) +{ + return write_state_data_template_(os); +} + + +template IST & colvarbias_reweightaMD::read_state_data_template_(IST& is) { if (! read_state_data_key(is, "grid")) { return is; @@ -387,3 +402,15 @@ std::istream & colvarbias_reweightaMD::read_state_data(std::istream& is) } return is; } + + +std::istream & colvarbias_reweightaMD::read_state_data(std::istream& is) +{ + return read_state_data_template_(is); +} + + +cvm::memory_stream & colvarbias_reweightaMD::read_state_data(cvm::memory_stream& is) +{ + return read_state_data_template_(is); +} diff --git a/lib/colvars/colvarbias_histogram_reweight_amd.h b/lib/colvars/colvarbias_histogram_reweight_amd.h index f126738305..43759b3bde 100644 --- a/lib/colvars/colvarbias_histogram_reweight_amd.h +++ b/lib/colvars/colvarbias_histogram_reweight_amd.h @@ -18,15 +18,9 @@ class colvarbias_reweightaMD : public colvarbias_histogram { public: colvarbias_reweightaMD(char const *key); virtual ~colvarbias_reweightaMD(); -#if (__cplusplus >= 201103L) virtual int init(std::string const &conf) override; virtual int update() override; virtual int write_output_files() override; -#else - virtual int init(std::string const &conf); - virtual int update(); - virtual int write_output_files(); -#endif /// @brief convert histogram to PMF by taking logarithm and multiplying /// it with -1/beta @@ -85,14 +79,15 @@ protected: /// Write gradients of the PMF? bool b_write_gradients; + template OST & write_state_data_template_(OST& os); + template IST & read_state_data_template_(IST& is); + /// save and restore -#if (__cplusplus >= 201103L) virtual std::istream & read_state_data(std::istream &is) override; + virtual cvm::memory_stream & read_state_data(cvm::memory_stream &is) override; virtual std::ostream & write_state_data(std::ostream &os) override; -#else - virtual std::istream & read_state_data(std::istream &is); - virtual std::ostream & write_state_data(std::ostream &os); -#endif + virtual cvm::memory_stream & write_state_data(cvm::memory_stream &os) override; + private: /// temporary grids for evaluating PMFs colvar_grid_scalar *pmf_grid_exp_avg; diff --git a/lib/colvars/colvarbias_meta.cpp b/lib/colvars/colvarbias_meta.cpp index 90497bf150..905cd17883 100644 --- a/lib/colvars/colvarbias_meta.cpp +++ b/lib/colvars/colvarbias_meta.cpp @@ -7,29 +7,33 @@ // If you wish to distribute your changes, please submit them to the // Colvars repository at GitHub. -#include -#include #include #include #include -// used to set the absolute path of a replica file +// Define function to get the absolute path of a replica file #if defined(_WIN32) && !defined(__CYGWIN__) #include -#define CHDIR ::_chdir -#define GETCWD ::_getcwd +#define GETCWD(BUF, SIZE) ::_getcwd(BUF, SIZE) #define PATHSEP "\\" #else #include -#define CHDIR ::chdir -#define GETCWD ::getcwd +#define GETCWD(BUF, SIZE) ::getcwd(BUF, SIZE) #define PATHSEP "/" #endif +#ifdef __cpp_lib_filesystem +// When std::filesystem is available, use it +#include +#undef GETCWD +#define GETCWD(BUF, SIZE) (std::filesystem::current_path().string().c_str()) +#endif + #include "colvarmodule.h" #include "colvarproxy.h" #include "colvar.h" #include "colvarbias_meta.h" +#include "colvars_memstream.h" colvarbias_meta::colvarbias_meta(char const *key) @@ -58,7 +62,6 @@ colvarbias_meta::colvarbias_meta(char const *key) ebmeta_equil_steps = 0L; - replica_update_freq = 0; replica_id.clear(); } @@ -392,11 +395,8 @@ colvarbias_meta::add_hill(colvarbias_meta::hill const &h) // output to trajectory (if specified) if (b_hills_traj) { - // Open trajectory file or access the one already open - std::ostream &hills_traj_os = - cvm::proxy->output_stream(hills_traj_file_name()); - hills_traj_os << (hills.back()).output_traj(); - cvm::proxy->flush_output_stream(hills_traj_file_name()); + // Save the current hill to a buffer for further traj output + hills_traj_os_buf << (hills.back()).output_traj(); } has_data = true; @@ -427,13 +427,10 @@ colvarbias_meta::delete_hill(hill_iter &h) } if (b_hills_traj) { - // output to the trajectory - std::ostream &hills_traj_os = - cvm::proxy->output_stream(hills_traj_file_name()); - hills_traj_os << "# DELETED this hill: " - << (hills.back()).output_traj() - << "\n"; - cvm::proxy->flush_output_stream(hills_traj_file_name()); + // Save the current hill to a buffer for further traj output + hills_traj_os_buf << "# DELETED this hill: " + << (hills.back()).output_traj() + << "\n"; } return hills.erase(h); @@ -624,9 +621,9 @@ int colvarbias_meta::update_bias() add_hill(hill(cvm::step_absolute(), hill_weight*hills_scale, colvar_values, colvar_sigmas, replica_id)); std::ostream &replica_hills_os = - cvm::proxy->output_stream(replica_hills_file); + cvm::proxy->output_stream(replica_hills_file, "replica hills file"); if (replica_hills_os) { - replica_hills_os << hills.back(); + write_hill(replica_hills_os, hills.back()); } else { return cvm::error("Error: in metadynamics bias \""+this->name+"\""+ ((comm != single_replica) ? ", replica \""+replica_id+"\"" : "")+ @@ -985,9 +982,9 @@ void colvarbias_meta::recount_hills_off_grid(colvarbias_meta::hill_iter h_first int colvarbias_meta::replica_share() { int error_code = COLVARS_OK; - colvarproxy *proxy = cvm::proxy; // sync with the other replicas (if needed) if (comm == multiple_replicas) { + colvarproxy *proxy = cvm::main()->proxy; // reread the replicas registry error_code |= update_replicas_registry(); // empty the output buffer @@ -998,6 +995,12 @@ int colvarbias_meta::replica_share() } +size_t colvarbias_meta::replica_share_freq() const +{ + return replica_update_freq; +} + + int colvarbias_meta::update_replicas_registry() { int error_code = COLVARS_OK; @@ -1299,21 +1302,40 @@ int colvarbias_meta::set_state_params(std::string const &state_conf) } -std::istream & colvarbias_meta::read_state_data(std::istream& is) +template +IST & colvarbias_meta::read_grid_data_template_(IST& is, std::string const &key, + GT *grid, GT *backup_grid) +{ + auto const start_pos = is.tellg(); + std::string key_in; + if (is >> key_in) { + if ((key != key_in) || !(grid->read_restart(is))) { + is.clear(); + is.seekg(start_pos); + is.setstate(std::ios::failbit); + if (!rebin_grids) { + if ((backup_grid == nullptr) || (comm == single_replica)) { + cvm::error("Error: couldn't read grid data for metadynamics bias \""+ + this->name+"\""+ + ((comm != single_replica) ? ", replica \""+replica_id+"\"" : "")+ + "; if useGrids was off when the state file was written, " + "try enabling rebinGrids now to regenerate the grids.\n", COLVARS_INPUT_ERROR); + } + } + } + } else { + is.clear(); + is.seekg(start_pos); + is.setstate(std::ios::failbit); + } + return is; +} + + +template IST &colvarbias_meta::read_state_data_template_(IST &is) { if (use_grids) { - if (expand_grids) { - // the boundaries of the colvars may have been changed; TODO: - // this reallocation is only for backward-compatibility, and may - // be deleted when grid_parameters (i.e. colvargrid's own - // internal reallocation) has kicked in - delete hills_energy; - delete hills_energy_gradients; - hills_energy = new colvar_grid_scalar(colvars); - hills_energy_gradients = new colvar_grid_gradient(colvars); - } - colvar_grid_scalar *hills_energy_backup = NULL; colvar_grid_gradient *hills_energy_gradients_backup = NULL; @@ -1328,95 +1350,26 @@ std::istream & colvarbias_meta::read_state_data(std::istream& is) hills_energy_gradients = new colvar_grid_gradient(colvars); } - std::streampos const hills_energy_pos = is.tellg(); - std::string key; - if (!(is >> key)) { - if (hills_energy_backup != NULL) { - delete hills_energy; - delete hills_energy_gradients; - hills_energy = hills_energy_backup; - hills_energy_gradients = hills_energy_gradients_backup; + read_grid_data_template_(is, "hills_energy", hills_energy, + hills_energy_backup); + + read_grid_data_template_( + is, "hills_energy_gradients", hills_energy_gradients, hills_energy_gradients_backup); + + if (is) { + cvm::log(" successfully read the biasing potential and its gradients from grids.\n"); + if (hills_energy_backup != nullptr) { + // Now that we have successfully updated the grids, delete the backup copies + delete hills_energy_backup; + delete hills_energy_gradients_backup; } - is.clear(); - is.seekg(hills_energy_pos, std::ios::beg); - is.setstate(std::ios::failbit); + } else { return is; - } else if (!(key == std::string("hills_energy")) || - !(hills_energy->read_restart(is))) { - is.clear(); - is.seekg(hills_energy_pos, std::ios::beg); - if (!rebin_grids) { - if ((hills_energy_backup == NULL) || (comm == single_replica)) { - cvm::error("Error: couldn't read the energy grid for metadynamics bias \""+ - this->name+"\""+ - ((comm != single_replica) ? ", replica \""+replica_id+"\"" : "")+ - "; if useGrids was off when the state file was written, " - "enable rebinGrids now to regenerate the grids.\n"); - } else { - delete hills_energy; - delete hills_energy_gradients; - hills_energy = hills_energy_backup; - hills_energy_gradients = hills_energy_gradients_backup; - is.setstate(std::ios::failbit); - return is; - } - } - } - - std::streampos const hills_energy_gradients_pos = is.tellg(); - if (!(is >> key)) { - if (hills_energy_backup != NULL) { - delete hills_energy; - delete hills_energy_gradients; - hills_energy = hills_energy_backup; - hills_energy_gradients = hills_energy_gradients_backup; - } - is.clear(); - is.seekg(hills_energy_gradients_pos, std::ios::beg); - is.setstate(std::ios::failbit); - return is; - } else if (!(key == std::string("hills_energy_gradients")) || - !(hills_energy_gradients->read_restart(is))) { - is.clear(); - is.seekg(hills_energy_gradients_pos, std::ios::beg); - if (!rebin_grids) { - if ((hills_energy_backup == NULL) || (comm == single_replica)) { - cvm::error("Error: couldn't read the gradients grid for metadynamics bias \""+ - this->name+"\""+ - ((comm != single_replica) ? ", replica \""+replica_id+"\"" : "")+ - "; if useGrids was off when the state file was written, " - "enable rebinGrids now to regenerate the grids.\n"); - } else { - delete hills_energy; - delete hills_energy_gradients; - hills_energy = hills_energy_backup; - hills_energy_gradients = hills_energy_gradients_backup; - is.setstate(std::ios::failbit); - return is; - } - } - } - - if (cvm::debug()) - cvm::log("Successfully read new grids for bias \""+ - this->name+"\""+ - ((comm != single_replica) ? ", replica \""+replica_id+"\"" : "")+"\n"); - - cvm::log(" read biasing energy and forces from grids.\n"); - - if (hills_energy_backup != NULL) { - // now that we have successfully updated the grids, delete the - // backup copies - if (cvm::debug()) - cvm::log("Deallocating the older grids.\n"); - - delete hills_energy_backup; - delete hills_energy_gradients_backup; } } - // Save references to the end of the list of existing hills, so that it can - // be cleared if hills are read successfully state + // Save references to the end of the list of existing hills, so that they can + // be cleared if hills are read successfully from the stream bool const existing_hills = !hills.empty(); size_t const old_hills_size = hills.size(); hill_iter old_hills_end = hills.end(); @@ -1430,17 +1383,20 @@ std::istream & colvarbias_meta::read_state_data(std::istream& is) while (read_hill(is)) { if (cvm::debug()) { cvm::log("Read a previously saved hill under the " - "metadynamics bias \""+ - this->name+"\", created at step "+ - cvm::to_str((hills.back()).it)+".\n"); + "metadynamics bias \"" + + this->name + "\", created at step " + cvm::to_str((hills.back()).it) + + "; position in stream is " + cvm::to_str(is.tellg()) + ".\n"); } } + is.clear(); + new_hills_begin = hills.end(); - cvm::log(" read "+cvm::to_str(hills.size() - old_hills_size)+ - " additional explicit hills.\n"); + cvm::log(" successfully read "+cvm::to_str(hills.size() - old_hills_size)+ + " explicit hills from state.\n"); if (existing_hills) { + // Prune any hills that pre-existed those just read hills.erase(hills.begin(), old_hills_end); hills_off_grid.erase(hills_off_grid.begin(), old_hills_off_grid_end); if (cvm::debug()) { @@ -1449,6 +1405,46 @@ std::istream & colvarbias_meta::read_state_data(std::istream& is) } } + // If rebinGrids is set, rebin the grids based on the current information + rebin_grids_after_restart(); + + if (use_grids) { + if (!hills_off_grid.empty()) { + cvm::log(cvm::to_str(hills_off_grid.size())+" hills are near the " + "grid boundaries: they will be computed analytically " + "and saved to the state files.\n"); + } + } + + colvarbias_ti::read_state_data(is); + + if (cvm::debug()) + cvm::log("colvarbias_meta::read_restart() done\n"); + + has_data = true; + + if (comm == multiple_replicas) { + read_replica_files(); + } + + return is; +} + + +std::istream & colvarbias_meta::read_state_data(std::istream& is) +{ + return read_state_data_template_(is); +} + + +cvm::memory_stream &colvarbias_meta::read_state_data(cvm::memory_stream &is) +{ + return read_state_data_template_(is); +} + + +void colvarbias_meta::rebin_grids_after_restart() +{ if (rebin_grids) { // allocate new grids (based on the new boundaries and widths just @@ -1463,9 +1459,9 @@ std::istream & colvarbias_meta::read_state_data(std::istream& is) if (cvm::debug()) { std::ostringstream tmp_os; tmp_os << "hills_energy parameters:\n"; - hills_energy->write_params(tmp_os); + tmp_os << hills_energy->get_state_params(); tmp_os << "new_hills_energy parameters:\n"; - new_hills_energy->write_params(tmp_os); + tmp_os << new_hills_energy->get_state_params(); cvm::log(tmp_os.str()); } @@ -1495,114 +1491,182 @@ std::istream & colvarbias_meta::read_state_data(std::istream& is) if (!hills.empty()) recount_hills_off_grid(hills.begin(), hills.end(), hills_energy); } +} - if (use_grids) { - if (!hills_off_grid.empty()) { - cvm::log(cvm::to_str(hills_off_grid.size())+" hills are near the " - "grid boundaries: they will be computed analytically " - "and saved to the state files.\n"); + +template +OST &colvarbias_meta::write_hill_template_(OST &os, colvarbias_meta::hill const &h) +{ + bool const formatted = !std::is_same::value; + + if (formatted) { + os.setf(std::ios::scientific, std::ios::floatfield); + } + + write_state_data_key(os, "hill", false); + + if (formatted) + os << "{\n"; + + write_state_data_key(os, "step", false); + if (formatted) + os << std::setw(cvm::it_width); + os << h.it; + if (formatted) + os << "\n"; + + write_state_data_key(os, "weight", false); + if (formatted) + os << std::setprecision(cvm::en_prec) << std::setw(cvm::en_width); + os << h.W; + if (formatted) + os << "\n"; + + size_t i; + write_state_data_key(os, "centers", false); + for (i = 0; i < (h.centers).size(); i++) { + if (formatted) + os << " " << std::setprecision(cvm::cv_prec) << std::setw(cvm::cv_width); + os << h.centers[i]; + } + if (formatted) + os << "\n"; + + // For backward compatibility, write the widths instead of the sigmas + write_state_data_key(os, "widths", false); + for (i = 0; i < (h.sigmas).size(); i++) { + if (formatted) + os << " " << std::setprecision(cvm::cv_prec) << std::setw(cvm::cv_width); + os << 2.0 * h.sigmas[i]; + } + if (formatted) + os << "\n"; + + if (h.replica.size()) { + write_state_data_key(os, "replicaID", false); + os << h.replica; + if (formatted) + os << "\n"; + } + + if (formatted) + os << "}\n"; + + return os; +} + + +std::ostream &colvarbias_meta::write_hill(std::ostream &os, colvarbias_meta::hill const &h) +{ + return write_hill_template_(os, h); +} + + +cvm::memory_stream &colvarbias_meta::write_hill(cvm::memory_stream &os, + colvarbias_meta::hill const &h) +{ + return write_hill_template_(os, h); +} + + +template IST &hill_stream_error(IST &is, size_t start_pos, std::string const &key) +{ + is.clear(); + is.seekg(start_pos); + is.setstate(std::ios::failbit); + cvm::error("Error: in reading data for keyword \"" + key + "\" from stream.\n", + COLVARS_INPUT_ERROR); + return is; +} + + +template IST &colvarbias_meta::read_hill_template_(IST &is) +{ + if (!is) + return is; // do nothing if failbit is set + + bool const formatted = !std::is_same::value; + + auto const start_pos = is.tellg(); + + std::string key; + if (!(is >> key) || (key != "hill")) { + is.clear(); + is.seekg(start_pos); + is.setstate(std::ios::failbit); + return is; + } + + if (formatted) { + std::string brace; + if (!(is >> brace) || (brace != "{")) { + return hill_stream_error(is, start_pos, "hill"); } } - colvarbias_ti::read_state_data(is); - - if (cvm::debug()) - cvm::log("colvarbias_meta::read_restart() done\n"); - - has_data = true; - - if (comm != single_replica) { - read_replica_files(); - } - - return is; -} - - -inline std::istream & reset_istream(std::istream &is, size_t start_pos) -{ - is.clear(); - is.seekg(start_pos, std::ios::beg); - is.setstate(std::ios::failbit); - return is; -} - - -std::istream & colvarbias_meta::read_hill(std::istream &is) -{ - if (!is) return is; // do nothing if failbit is set - - std::streampos const start_pos = is.tellg(); - size_t i = 0; - - std::string data; - if ( !(is >> read_block("hill", &data)) ) { - return reset_istream(is, start_pos); - } - - std::istringstream data_is(data); - cvm::step_number h_it = 0L; - cvm::real h_weight; + cvm::real h_weight = 0.0; std::vector h_centers(num_variables()); - for (i = 0; i < num_variables(); i++) { + for (size_t i = 0; i < num_variables(); i++) { h_centers[i].type(variables(i)->value()); } std::vector h_sigmas(num_variables()); std::string h_replica; - std::string keyword; - while (data_is >> keyword) { + if (!read_state_data_key(is, "step") || !(is >> h_it)) { + return hill_stream_error(is, start_pos, "step"); + } - if (keyword == "step") { - if ( !(data_is >> h_it)) { - return reset_istream(is, start_pos); - } - if ((h_it <= state_file_step) && !restart_keep_hills) { - if (cvm::debug()) - cvm::log("Skipping a hill older than the state file for metadynamics bias \""+ - this->name+"\""+ - ((comm != single_replica) ? ", replica \""+replica_id+"\"" : "")+"\n"); - return is; + if (read_state_data_key(is, "weight")) { + if (!(is >> h_weight)) { + return hill_stream_error(is, start_pos, "weight"); + } + } + + if (read_state_data_key(is, "centers")) { + for (size_t i = 0; i < num_variables(); i++) { + if (!(is >> h_centers[i])) { + return hill_stream_error(is, start_pos, "centers"); } } + } - if (keyword == "weight") { - if ( !(data_is >> h_weight)) { - return reset_istream(is, start_pos); + if (read_state_data_key(is, "widths")) { + for (size_t i = 0; i < num_variables(); i++) { + if (!(is >> h_sigmas[i])) { + return hill_stream_error(is, start_pos, "widths"); + } + // For backward compatibility, read the widths instead of the sigmas + h_sigmas[i] /= 2.0; + } + } + + if (comm != single_replica) { + if (read_state_data_key(is, "replicaID")) { + if (!(is >> h_replica)) { + return hill_stream_error(is, start_pos, "replicaID"); + } + if (h_replica != replica_id) { + cvm::error("Error: trying to read a hill created by replica \"" + h_replica + + "\" for replica \"" + replica_id + "\"; did you swap output files?\n", + COLVARS_INPUT_ERROR); + return hill_stream_error(is, start_pos, "replicaID"); } } + } - if (keyword == "centers") { - for (i = 0; i < num_variables(); i++) { - if ( !(data_is >> h_centers[i])) { - return reset_istream(is, start_pos); - } - } + if (formatted) { + std::string brace; + if (!(is >> brace) || (brace != "}")) { + return hill_stream_error(is, start_pos, "hill"); } + } - if (keyword == "widths") { - for (i = 0; i < num_variables(); i++) { - if ( !(data_is >> h_sigmas[i])) { - return reset_istream(is, start_pos); - } - // For backward compatibility, read the widths instead of the sigmas - h_sigmas[i] /= 2.0; - } - } - - if (comm != single_replica) { - if (keyword == "replicaID") { - if ( !(data_is >> h_replica)) { - return reset_istream(is, start_pos); - } - if (h_replica != replica_id) { - cvm::error("Error: trying to read a hill created by replica \""+ - h_replica+"\" for replica \""+replica_id+ - "\"; did you swap output files?\n", COLVARS_INPUT_ERROR); - } - } - } + if ((h_it <= state_file_step) && !restart_keep_hills) { + if (cvm::debug()) + cvm::log("Skipping a hill older than the state file for metadynamics bias \"" + this->name + + "\"" + ((comm != single_replica) ? ", replica \"" + replica_id + "\"" : "") + "\n"); + return is; } hill_iter const hills_end = hills.end(); @@ -1617,7 +1681,7 @@ std::istream & colvarbias_meta::read_hill(std::istream &is) // add this also to the list of hills that are off-grid, which will // be computed analytically cvm::real const min_dist = - hills_energy->bin_distance_from_boundaries((hills.back()).centers, true); + hills_energy->bin_distance_from_boundaries((hills.back()).centers, true); if (min_dist < (3.0 * cvm::floor(hill_width)) + 1.0) { hills_off_grid.push_back(hills.back()); } @@ -1628,6 +1692,18 @@ std::istream & colvarbias_meta::read_hill(std::istream &is) } +std::istream &colvarbias_meta::read_hill(std::istream &is) +{ + return read_hill_template_(is); +} + + +cvm::memory_stream &colvarbias_meta::read_hill(cvm::memory_stream &is) +{ + return read_hill_template_(is); +} + + int colvarbias_meta::setup_output() { int error_code = COLVARS_OK; @@ -1644,7 +1720,10 @@ int colvarbias_meta::setup_output() // TODO: one may want to specify the path manually for intricated filesystems? char *pwd = new char[3001]; - if (GETCWD(pwd, 3000) == NULL) { + if (GETCWD(pwd, 3000) == nullptr) { + if (pwd != nullptr) { // + delete[] pwd; + } return cvm::error("Error: cannot get the path of the current working directory.\n", COLVARS_BUG_ERROR); } @@ -1701,7 +1780,7 @@ int colvarbias_meta::setup_output() // if we're running without grids, use a growing list of "hills" files // otherwise, just one state file and one "hills" file as buffer - std::ostream &list_os = cvm::proxy->output_stream(replica_list_file); + std::ostream &list_os = cvm::proxy->output_stream(replica_list_file, "replica list file"); if (list_os) { list_os << "stateFile " << replica_state_file << "\n"; list_os << "hillsFile " << replica_hills_file << "\n"; @@ -1723,7 +1802,7 @@ int colvarbias_meta::setup_output() if (b_hills_traj) { std::ostream &hills_traj_os = - cvm::proxy->output_stream(hills_traj_file_name()); + cvm::proxy->output_stream(hills_traj_file_name(), "hills trajectory file"); if (!hills_traj_os) { error_code |= COLVARS_FILE_ERROR; } @@ -1757,36 +1836,32 @@ std::string const colvarbias_meta::get_state_params() const } -std::ostream & colvarbias_meta::write_state_data(std::ostream& os) +template OST &colvarbias_meta::write_state_data_template_(OST &os) { if (use_grids) { // this is a very good time to project hills, if you haven't done // it already! - project_hills(new_hills_begin, hills.end(), - hills_energy, hills_energy_gradients); + project_hills(new_hills_begin, hills.end(), hills_energy, hills_energy_gradients); new_hills_begin = hills.end(); // write down the grids to the restart file - os << " hills_energy\n"; + write_state_data_key(os, "hills_energy"); hills_energy->write_restart(os); - os << " hills_energy_gradients\n"; + write_state_data_key(os, "hills_energy_gradients"); hills_energy_gradients->write_restart(os); } - if ( (!use_grids) || keep_hills ) { + if ((!use_grids) || keep_hills) { // write all hills currently in memory - for (std::list::const_iterator h = this->hills.begin(); - h != this->hills.end(); - h++) { - os << *h; + for (std::list::const_iterator h = this->hills.begin(); h != this->hills.end(); h++) { + write_hill(os, *h); } } else { // write just those that are near the grid boundaries for (std::list::const_iterator h = this->hills_off_grid.begin(); - h != this->hills_off_grid.end(); - h++) { - os << *h; + h != this->hills_off_grid.end(); h++) { + write_hill(os, *h); } } @@ -1795,6 +1870,18 @@ std::ostream & colvarbias_meta::write_state_data(std::ostream& os) } +std::ostream & colvarbias_meta::write_state_data(std::ostream& os) +{ + return write_state_data_template_(os); +} + + +cvm::memory_stream &colvarbias_meta::write_state_data(cvm::memory_stream &os) +{ + return write_state_data_template_(os); +} + + int colvarbias_meta::write_state_to_replicas() { int error_code = COLVARS_OK; @@ -1816,6 +1903,15 @@ int colvarbias_meta::write_output_files() if (dump_fes) { write_pmf(); } + if (b_hills_traj) { + std::ostream &hills_traj_os = + cvm::proxy->output_stream(hills_traj_file_name(), "hills trajectory file"); + hills_traj_os << hills_traj_os_buf.str(); + cvm::proxy->flush_output_stream(hills_traj_file_name()); + // clear the buffer + hills_traj_os_buf.str(""); + hills_traj_os_buf.clear(); + } return COLVARS_OK; } @@ -1915,7 +2011,7 @@ int colvarbias_meta::write_replica_state_file() // Write to temporary state file std::string const tmp_state_file(replica_state_file+".tmp"); error_code |= proxy->remove_file(tmp_state_file); - std::ostream &rep_state_os = cvm::proxy->output_stream(tmp_state_file); + std::ostream &rep_state_os = cvm::proxy->output_stream(tmp_state_file, "temporary state file"); if (rep_state_os) { if (!write_state(rep_state_os)) { error_code |= cvm::error("Error: in writing to temporary file \""+ @@ -1934,11 +2030,11 @@ int colvarbias_meta::reopen_replica_buffer_file() { int error_code = COLVARS_OK; colvarproxy *proxy = cvm::proxy; - if (proxy->output_stream(replica_hills_file)) { + if (proxy->output_stream(replica_hills_file, "replica hills file")) { error_code |= proxy->close_output_stream(replica_hills_file); } error_code |= proxy->remove_file(replica_hills_file); - std::ostream &replica_hills_os = proxy->output_stream(replica_hills_file); + std::ostream &replica_hills_os = proxy->output_stream(replica_hills_file, "replica hills file"); if (replica_hills_os) { replica_hills_os.setf(std::ios::scientific, std::ios::floatfield); } else { @@ -2037,43 +2133,3 @@ colvarbias_meta::hill::operator = (colvarbias_meta::hill const &h) colvarbias_meta::hill::~hill() {} - - -std::ostream & operator << (std::ostream &os, colvarbias_meta::hill const &h) -{ - os.setf(std::ios::scientific, std::ios::floatfield); - - os << "hill {\n"; - os << " step " << std::setw(cvm::it_width) << h.it << "\n"; - os << " weight " - << std::setprecision(cvm::en_prec) - << std::setw(cvm::en_width) - << h.W << "\n"; - - if (h.replica.size()) - os << " replicaID " << h.replica << "\n"; - - size_t i; - os << " centers "; - for (i = 0; i < (h.centers).size(); i++) { - os << " " - << std::setprecision(cvm::cv_prec) - << std::setw(cvm::cv_width) - << h.centers[i]; - } - os << "\n"; - - // For backward compatibility, write the widths instead of the sigmas - os << " widths "; - for (i = 0; i < (h.sigmas).size(); i++) { - os << " " - << std::setprecision(cvm::cv_prec) - << std::setw(cvm::cv_width) - << 2.0 * h.sigmas[i]; - } - os << "\n"; - - os << "}\n"; - - return os; -} diff --git a/lib/colvars/colvarbias_meta.h b/lib/colvars/colvarbias_meta.h index bac2ff74d4..a765a60c71 100644 --- a/lib/colvars/colvarbias_meta.h +++ b/lib/colvars/colvarbias_meta.h @@ -17,6 +17,7 @@ #include "colvarbias.h" #include "colvargrid.h" + /// Metadynamics bias (implementation of \link colvarbias \endlink) class colvarbias_meta : public virtual colvarbias, @@ -51,14 +52,32 @@ public: virtual int update_bias(); virtual int update_grid_data(); virtual int replica_share(); + virtual size_t replica_share_freq() const; virtual int calc_energy(std::vector const *values); virtual int calc_forces(std::vector const *values); virtual std::string const get_state_params() const; virtual int set_state_params(std::string const &state_conf); - virtual std::ostream & write_state_data(std::ostream &os); - virtual std::istream & read_state_data(std::istream &os); + + virtual std::ostream &write_state_data(std::ostream &os); + virtual cvm::memory_stream &write_state_data(cvm::memory_stream &os); + virtual std::istream &read_state_data(std::istream &is); + virtual cvm::memory_stream &read_state_data(cvm::memory_stream &is); + +private: + + template + IST &read_grid_data_template_(IST &is, std::string const &key, GT *grid, GT *backup_grid); + + template IST &read_state_data_template_(IST &is); + + template OST &write_state_data_template_(OST &os); + +public: + + /// Function called by read_state_data() to execute rebinning (if requested) + void rebin_grids_after_restart(); virtual int setup_output(); virtual int write_output_files(); @@ -105,11 +124,24 @@ protected: /// Regenerate the hills_off_grid list void recount_hills_off_grid(hill_iter h_first, hill_iter h_last, - colvar_grid_scalar *ge); + colvar_grid_scalar *ge); - /// Read a hill from a file + template OST &write_hill_template_(OST &os, colvarbias_meta::hill const &h); + + /// Write a hill to a formatted stream + std::ostream &write_hill(std::ostream &os, hill const &h); + + /// Write a hill to an unformatted stream + cvm::memory_stream &write_hill(cvm::memory_stream &os, hill const &h); + + template IST &read_hill_template_(IST &is); + + /// Read a new hill from a formatted stream std::istream & read_hill(std::istream &is); + /// Read a new hill from an unformatted stream + cvm::memory_stream & read_hill(cvm::memory_stream &is); + /// \brief Add a new hill; if a .hills trajectory is written, /// write it there; if there is more than one replica, communicate /// it to the others @@ -230,7 +262,7 @@ protected: std::vector replicas; /// \brief Frequency at which data the "mirror" biases are updated - size_t replica_update_freq; + size_t replica_update_freq = 0; /// List of replicas (and their output list files): contents are /// copied into replicas_registry for convenience @@ -258,6 +290,8 @@ protected: /// Position within replica_hills_file (when reading it) std::streampos replica_hills_file_pos; + /// Cache of the hills trajectory + std::ostringstream hills_traj_os_buf; }; @@ -399,9 +433,6 @@ public: /// Represent the hill ina string suitable for a trajectory file std::string output_traj(); - /// Write the hill to an output stream - friend std::ostream & operator << (std::ostream &os, hill const &h); - }; diff --git a/lib/colvars/colvarbias_restraint.cpp b/lib/colvars/colvarbias_restraint.cpp index a7963c4f8f..6ea00375e3 100644 --- a/lib/colvars/colvarbias_restraint.cpp +++ b/lib/colvars/colvarbias_restraint.cpp @@ -27,7 +27,10 @@ colvarbias_restraint::colvarbias_restraint(char const *key) int colvarbias_restraint::init(std::string const &conf) { - colvarbias::init(conf); + int err = colvarbias::init(conf); + if (err != COLVARS_OK) { + return err; + } enable(f_cvb_apply_force); colvarbias_ti::init(conf); @@ -202,6 +205,8 @@ int colvarbias_restraint_moving::init(std::string const &conf) first_step = cvm::step_absolute(); + cvm::log("Initial step for restraint change: " + cvm::to_str(first_step) + "\n"); + get_keyval(conf, "targetNumSteps", target_nsteps, target_nsteps); if (!target_nsteps) { cvm::error("Error: targetNumSteps must be non-zero.\n", COLVARS_INPUT_ERROR); @@ -232,10 +237,9 @@ std::string const colvarbias_restraint_moving::get_state_params() const std::ostringstream os; os.setf(std::ios::scientific, std::ios::floatfield); if (b_chg_centers || b_chg_force_k) { - // TODO move this + os << "firstStep " << std::setw(cvm::it_width) << first_step << "\n"; if (target_nstages) { - os << "stage " << std::setw(cvm::it_width) - << stage << "\n"; + os << "stage " << std::setw(cvm::it_width) << stage << "\n"; } } return os.str(); @@ -245,6 +249,12 @@ std::string const colvarbias_restraint_moving::get_state_params() const int colvarbias_restraint_moving::set_state_params(std::string const &conf) { if (b_chg_centers || b_chg_force_k) { + auto first_step_flags = colvarparse::parse_restart; + if (cvm::main()->restart_version_number() > 20230906) { + // Only require the first step when the code could produce it + first_step_flags = colvarparse::parse_restart | colvarparse::parse_required; + } + get_keyval(conf, "firstStep", first_step, first_step, first_step_flags); if (target_nstages) { get_keyval(conf, "stage", stage, stage, colvarparse::parse_restart | colvarparse::parse_required); @@ -837,18 +847,6 @@ int colvarbias_restraint_harmonic::set_state_params(std::string const &conf) } -std::ostream & colvarbias_restraint_harmonic::write_state_data(std::ostream &os) -{ - return colvarbias_ti::write_state_data(os); -} - - -std::istream & colvarbias_restraint_harmonic::read_state_data(std::istream &is) -{ - return colvarbias_ti::read_state_data(is); -} - - std::ostream & colvarbias_restraint_harmonic::write_traj_label(std::ostream &os) { colvarbias_restraint::write_traj_label(os); @@ -1136,18 +1134,6 @@ int colvarbias_restraint_harmonic_walls::set_state_params(std::string const &con } -std::ostream & colvarbias_restraint_harmonic_walls::write_state_data(std::ostream &os) -{ - return colvarbias_ti::write_state_data(os); -} - - -std::istream & colvarbias_restraint_harmonic_walls::read_state_data(std::istream &is) -{ - return colvarbias_ti::read_state_data(is); -} - - std::ostream & colvarbias_restraint_harmonic_walls::write_traj_label(std::ostream &os) { colvarbias_restraint::write_traj_label(os); @@ -1293,18 +1279,6 @@ int colvarbias_restraint_linear::set_state_params(std::string const &conf) } -std::ostream & colvarbias_restraint_linear::write_state_data(std::ostream &os) -{ - return colvarbias_ti::write_state_data(os); -} - - -std::istream & colvarbias_restraint_linear::read_state_data(std::istream &is) -{ - return colvarbias_ti::read_state_data(is); -} - - std::ostream & colvarbias_restraint_linear::write_traj_label(std::ostream &os) { colvarbias_restraint::write_traj_label(os); @@ -1338,7 +1312,10 @@ int colvarbias_restraint_histogram::init(std::string const &conf) { int error_code = COLVARS_OK; - colvarbias::init(conf); + int err = colvarbias::init(conf); + if (err != COLVARS_OK) { + return err; + } enable(f_cvb_apply_force); cvm::main()->cite_feature("histogramRestraint colvar bias implementation"); diff --git a/lib/colvars/colvarbias_restraint.h b/lib/colvars/colvarbias_restraint.h index 45a96d14f8..f030a5cad7 100644 --- a/lib/colvars/colvarbias_restraint.h +++ b/lib/colvars/colvarbias_restraint.h @@ -38,9 +38,6 @@ public: virtual std::string const get_state_params() const; virtual int set_state_params(std::string const &conf); - // virtual std::ostream & write_state_data(std::ostream &os); - // virtual std::istream & read_state_data(std::istream &os); - virtual std::ostream & write_traj_label(std::ostream &os); virtual std::ostream & write_traj(std::ostream &os); @@ -242,8 +239,6 @@ public: virtual int update(); virtual std::string const get_state_params() const; virtual int set_state_params(std::string const &conf); - virtual std::ostream & write_state_data(std::ostream &os); - virtual std::istream & read_state_data(std::istream &os); virtual std::ostream & write_traj_label(std::ostream &os); virtual std::ostream & write_traj(std::ostream &os); virtual int change_configuration(std::string const &conf); @@ -269,8 +264,6 @@ public: virtual int update(); virtual std::string const get_state_params() const; virtual int set_state_params(std::string const &conf); - virtual std::ostream & write_state_data(std::ostream &os); - virtual std::istream & read_state_data(std::istream &os); virtual std::ostream & write_traj_label(std::ostream &os); virtual std::ostream & write_traj(std::ostream &os); @@ -311,8 +304,6 @@ public: virtual std::string const get_state_params() const; virtual int set_state_params(std::string const &conf); - virtual std::ostream & write_state_data(std::ostream &os); - virtual std::istream & read_state_data(std::istream &os); virtual std::ostream & write_traj_label(std::ostream &os); virtual std::ostream & write_traj(std::ostream &os); diff --git a/lib/colvars/colvarcomp.cpp b/lib/colvars/colvarcomp.cpp index abe522a249..e6729f43a7 100644 --- a/lib/colvars/colvarcomp.cpp +++ b/lib/colvars/colvarcomp.cpp @@ -19,45 +19,40 @@ colvar::cvc::cvc() { description = "uninitialized colvar component"; - b_try_scalable = true; - sup_coeff = 1.0; - sup_np = 1; - period = 0.0; - wrap_center = 0.0; - width = 0.0; cvc::init_dependencies(); } -colvar::cvc::cvc(std::string const &conf) +int colvar::cvc::update_description() { - description = "uninitialized colvar component"; - b_try_scalable = true; - sup_coeff = 1.0; - sup_np = 1; - period = 0.0; - wrap_center = 0.0; - width = 0.0; - init_dependencies(); - colvar::cvc::init(conf); + if (name.size() > 0) { + description = "cvc \"" + name + "\""; + } else { + description = "unnamed cvc"; + } + description += " of type \"" + function_type() + "\""; + return COLVARS_OK; +} + + +std::string colvar::cvc::function_type() const +{ + if (function_types.empty()) { + return "unset"; + } + return function_types.back(); } int colvar::cvc::set_function_type(std::string const &type) { - function_type = type; - if (function_types.size() == 0) { - function_types.push_back(function_type); - } else { - if (function_types.back() != function_type) { - function_types.push_back(function_type); - } - } + function_types.push_back(type); + update_description(); + cvm::main()->cite_feature(function_types[0]+" colvar component"); for (size_t i = function_types.size()-1; i > 0; i--) { cvm::main()->cite_feature(function_types[i]+" colvar component"+ " (derived from "+function_types[i-1]+")"); } - cvm::main()->cite_feature(function_types[0]+" colvar component"); return COLVARS_OK; } @@ -67,6 +62,8 @@ int colvar::cvc::init(std::string const &conf) if (cvm::debug()) cvm::log("Initializing cvc base object.\n"); + int error_code = COLVARS_OK; + std::string const old_name(name); if (name.size() > 0) { @@ -74,18 +71,14 @@ int colvar::cvc::init(std::string const &conf) } if (get_keyval(conf, "name", name, name)) { - if (name.size() > 0) { - description = "cvc \"" + name + "\" of type " + function_type; - } else { - description = "unnamed cvc"; - } if ((name != old_name) && (old_name.size() > 0)) { - cvm::error("Error: cannot rename component \""+old_name+ - "\" after initialization (new name = \""+name+"\")", - COLVARS_INPUT_ERROR); + error_code |= cvm::error("Error: cannot rename component \"" + old_name + + "\" after initialization (new name = \"" + name + "\")", + COLVARS_INPUT_ERROR); name = old_name; } } + update_description(); get_keyval(conf, "componentCoeff", sup_coeff, sup_coeff); get_keyval(conf, "componentExp", sup_np, sup_np); @@ -102,6 +95,24 @@ int colvar::cvc::init(std::string const &conf) register_param("period", reinterpret_cast(&period)); register_param("wrapAround", reinterpret_cast(&wrap_center)); + if (period != 0.0) { + if (!is_available(f_cvc_periodic)) { + error_code |= + cvm::error("Error: invalid use of period and/or " + "wrapAround in a \"" + + function_type() + "\" component.\n" + "Period: " + cvm::to_str(period) + + " wrapAround: " + cvm::to_str(wrap_center), + COLVARS_INPUT_ERROR); + } else { + enable(f_cvc_periodic); + } + } + + if ((wrap_center != 0.0) && !is_enabled(f_cvc_periodic)) { + error_code |= cvm::error("Error: wrapAround was defined for a non-periodic component.\n", + COLVARS_INPUT_ERROR); + } + get_keyval_feature(this, conf, "debugGradients", f_cvc_debug_gradient, false, parse_silent); @@ -119,7 +130,7 @@ int colvar::cvc::init(std::string const &conf) if (cvm::debug()) cvm::log("Done initializing cvc base object.\n"); - return cvm::get_error(); + return error_code; } @@ -157,10 +168,13 @@ cvm::atom_group *colvar::cvc::parse_group(std::string const &conf, char const *group_key, bool optional) { - cvm::atom_group *group = NULL; + int error_code = COLVARS_OK; + + cvm::atom_group *group = nullptr; std::string group_conf; if (key_lookup(conf, group_key, &group_conf)) { + group = new cvm::atom_group(group_key); if (b_try_scalable) { @@ -177,31 +191,42 @@ cvm::atom_group *colvar::cvc::parse_group(std::string const &conf, // TODO check for other types of parallelism here } - if (group_conf.size() == 0) { - cvm::error("Error: atom group \""+group->key+ - "\" is set, but has no definition.\n", - COLVARS_INPUT_ERROR); + if (group_conf.empty()) { + error_code |= cvm::error("Error: atom group \"" + group->key + "\" has no definition.\n", + COLVARS_INPUT_ERROR); + delete group; + group = nullptr; + // Silence unused variable warning; TODO stop returning a pointer + (void) error_code; return group; } cvm::increase_depth(); - if (group->parse(group_conf) == COLVARS_OK) { + error_code |= group->parse(group_conf); + if (error_code != COLVARS_OK) { + error_code |= + cvm::error("Error: in definition of atom group \"" + std::string(group_key) + "\".", + COLVARS_INPUT_ERROR); + delete group; + group = nullptr; + } else { register_atom_group(group); - } - group->check_keywords(group_conf, group_key); - if (cvm::get_error()) { - cvm::error("Error parsing definition for atom group \""+ - std::string(group_key)+"\".", COLVARS_INPUT_ERROR); + error_code |= group->check_keywords(group_conf, group_key); } cvm::decrease_depth(); } else { - if (! optional) { - cvm::error("Error: definition for atom group \""+ - std::string(group_key)+"\" not found.\n"); + + if (!optional) { + error_code |= + cvm::error("Error: atom group \"" + std::string(group_key) + "\" is required.\n", + COLVARS_INPUT_ERROR); } } + // Silence unused variable warning; TODO stop returning a pointer + (void) error_code; + return group; } @@ -228,6 +253,8 @@ int colvar::cvc::init_dependencies() { init_feature(f_cvc_upper_boundary, "defined_upper_boundary", f_type_static); + init_feature(f_cvc_explicit_atom_groups, "explicit_atom_groups", f_type_static); + init_feature(f_cvc_gradient, "gradient", f_type_dynamic); init_feature(f_cvc_explicit_gradient, "explicit_gradient", f_type_static); @@ -264,6 +291,7 @@ int colvar::cvc::init_dependencies() { init_feature(f_cvc_collect_atom_ids, "collect_atom_ids", f_type_dynamic); require_feature_children(f_cvc_collect_atom_ids, f_ag_collect_atom_ids); + require_feature_self(f_cvc_collect_atom_ids, f_cvc_explicit_atom_groups); // TODO only enable this when f_ag_scalable can be turned on for a pre-initialized group // require_feature_children(f_cvc_scalable, f_ag_scalable); @@ -281,7 +309,7 @@ int colvar::cvc::init_dependencies() { // default as available, not enabled // except dynamic features which default as unavailable feature_states.reserve(f_cvc_ntot); - for (i = 0; i < colvardeps::f_cvc_ntot; i++) { + for (i = feature_states.size(); i < colvardeps::f_cvc_ntot; i++) { bool avail = is_dynamic(i) ? false : true; feature_states.push_back(feature_state(avail, false)); } @@ -292,6 +320,8 @@ int colvar::cvc::init_dependencies() { feature_states[f_cvc_gradient].available = true; feature_states[f_cvc_collect_atom_ids].available = true; + feature_states[f_cvc_periodic].available = false; + // CVCs are enabled from the start - get disabled based on flags enable(f_cvc_active); @@ -314,7 +344,7 @@ int colvar::cvc::init_dependencies() { int colvar::cvc::setup() { - description = "cvc " + name; + update_description(); return COLVARS_OK; } @@ -349,6 +379,7 @@ void colvar::cvc::init_as_angle() void colvar::cvc::init_as_periodic_angle() { x.type(colvarvalue::type_scalar); + provide(f_cvc_periodic); enable(f_cvc_periodic); period = 360.0; init_scalar_boundaries(-180.0, 180.0); @@ -372,6 +403,7 @@ void colvar::cvc::register_atom_group(cvm::atom_group *ag) { atom_groups.push_back(ag); add_child(ag); + enable(f_cvc_explicit_atom_groups); } @@ -411,29 +443,21 @@ int colvar::cvc::set_param(std::string const ¶m_name, void colvar::cvc::read_data() { - size_t ig; - for (ig = 0; ig < atom_groups.size(); ig++) { - cvm::atom_group &atoms = *(atom_groups[ig]); - atoms.reset_atoms_data(); - atoms.read_positions(); - atoms.calc_required_properties(); - // each atom group will take care of its own fitting_group, if defined + if (is_enabled(f_cvc_explicit_atom_groups)) { + for (auto agi = atom_groups.begin(); agi != atom_groups.end(); agi++) { + cvm::atom_group &atoms = *(*agi); + atoms.reset_atoms_data(); + atoms.read_positions(); + atoms.calc_required_properties(); + // each atom group will take care of its own fitting_group, if defined + } } - -//// Don't try to get atom velocities, as no back-end currently implements it -// if (tasks[task_output_velocity] && !tasks[task_fdiff_velocity]) { -// for (i = 0; i < cvcs.size(); i++) { -// for (ig = 0; ig < cvcs[i]->atom_groups.size(); ig++) { -// cvcs[i]->atom_groups[ig]->read_velocities(); -// } -// } -// } } -std::vector > colvar::cvc::get_atom_lists() +std::vector> colvar::cvc::get_atom_lists() { - std::vector > lists; + std::vector> lists; std::vector::iterator agi = atom_groups.begin(); for ( ; agi != atom_groups.end(); ++agi) { @@ -462,12 +486,12 @@ void colvar::cvc::collect_gradients(std::vector const &atom_ids, std::vecto // If necessary, apply inverse rotation to get atomic // gradient in the laboratory frame if (ag.is_enabled(f_ag_rotate)) { - cvm::rotation const rot_inv = ag.rot.inverse(); + const auto rot_inv = ag.rot.inverse().matrix(); for (size_t k = 0; k < ag.size(); k++) { size_t a = std::lower_bound(atom_ids.begin(), atom_ids.end(), ag[k].id) - atom_ids.begin(); - atomic_gradients[a] += coeff * rot_inv.rotate(ag[k].grad); + atomic_gradients[a] += coeff * (rot_inv * ag[k].grad); } } else { @@ -494,7 +518,7 @@ void colvar::cvc::collect_gradients(std::vector const &atom_ids, std::vecto void colvar::cvc::calc_force_invgrads() { cvm::error("Error: calculation of inverse gradients is not implemented " - "for colvar components of type \""+function_type+"\".\n", + "for colvar components of type \""+function_type()+"\".\n", COLVARS_NOT_IMPLEMENTED); } @@ -502,7 +526,7 @@ void colvar::cvc::calc_force_invgrads() void colvar::cvc::calc_Jacobian_derivative() { cvm::error("Error: calculation of inverse gradients is not implemented " - "for colvar components of type \""+function_type+"\".\n", + "for colvar components of type \""+function_type()+"\".\n", COLVARS_NOT_IMPLEMENTED); } @@ -515,6 +539,18 @@ void colvar::cvc::calc_fit_gradients() } +void colvar::cvc::apply_force(colvarvalue const &cvforce) +{ + if (is_enabled(f_cvc_explicit_atom_groups)) { + for (auto agi = atom_groups.begin(); agi != atom_groups.end(); agi++) { + if (!(*agi)->noforce) { + (*agi)->apply_colvar_force(cvforce); + } + } + } +} + + void colvar::cvc::debug_gradients() { // this function should work for any scalar cvc: @@ -528,8 +564,8 @@ void colvar::cvc::debug_gradients() cvm::atom_group *group = atom_groups[ig]; if (group->b_dummy) continue; - cvm::rotation const rot_0 = group->rot; - cvm::rotation const rot_inv = group->rot.inverse(); + const auto rot_0 = group->rot.matrix(); + const auto rot_inv = group->rot.inverse().matrix(); cvm::real x_0 = x.real_value; if ((x.type() == colvarvalue::type_vector) && (x.size() == 1)) x_0 = x[0]; @@ -550,7 +586,7 @@ void colvar::cvc::debug_gradients() cvm::log((group->fitting_group ? std::string("refPosGroup") : group->key) + "[" + cvm::to_str(j) + "] = " + (group->is_enabled(f_ag_rotate) ? - cvm::to_str(rot_0.rotate(group_for_fit->fit_gradients[j])) : + cvm::to_str(rot_0 * (group_for_fit->fit_gradients[j])) : cvm::to_str(group_for_fit->fit_gradients[j]))); } } @@ -561,7 +597,7 @@ void colvar::cvc::debug_gradients() // tests are best conducted in the unrotated (simulation) frame cvm::rvector const atom_grad = (group->is_enabled(f_ag_rotate) ? - rot_inv.rotate((*group)[ia].grad) : + rot_inv * ((*group)[ia].grad) : (*group)[ia].grad); gradient_sum += atom_grad; @@ -634,34 +670,43 @@ void colvar::cvc::debug_gradients() } -cvm::real colvar::cvc::dist2(colvarvalue const &x1, - colvarvalue const &x2) const +cvm::real colvar::cvc::dist2(colvarvalue const &x1, colvarvalue const &x2) const { - return x1.dist2(x2); + cvm::real diff = x1.real_value - x2.real_value; + if (is_enabled(f_cvc_periodic)) { + cvm::real const shift = cvm::floor(diff / period + 0.5); + diff -= shift * period; + } + return diff * diff; } -colvarvalue colvar::cvc::dist2_lgrad(colvarvalue const &x1, - colvarvalue const &x2) const +colvarvalue colvar::cvc::dist2_lgrad(colvarvalue const &x1, colvarvalue const &x2) const { - return x1.dist2_grad(x2); + cvm::real diff = x1.real_value - x2.real_value; + if (is_enabled(f_cvc_periodic)) { + cvm::real const shift = cvm::floor(diff / period + 0.5); + diff -= shift * period; + } + return 2.0 * diff; } -colvarvalue colvar::cvc::dist2_rgrad(colvarvalue const &x1, - colvarvalue const &x2) const +colvarvalue colvar::cvc::dist2_rgrad(colvarvalue const &x1, colvarvalue const &x2) const { - return x2.dist2_grad(x1); + return cvc::dist2_lgrad(x1, x2); } -void colvar::cvc::wrap(colvarvalue & /* x_unwrapped */) const +void colvar::cvc::wrap(colvarvalue &x_unwrapped) const { - return; + if (is_enabled(f_cvc_periodic)) { + cvm::real const shift = cvm::floor((x_unwrapped.real_value - wrap_center) / period + 0.5); + x_unwrapped.real_value -= shift * period; + } } - // Static members std::vector colvar::cvc::cvc_features; diff --git a/lib/colvars/colvarcomp.h b/lib/colvars/colvarcomp.h index 87d3e27a8f..334fdc1f6e 100644 --- a/lib/colvars/colvarcomp.h +++ b/lib/colvars/colvarcomp.h @@ -19,20 +19,12 @@ // this can be done straightforwardly by using the macro: // simple_scalar_dist_functions (derived_class) +#include #include "colvarmodule.h" -#include "colvar.h" #include "colvaratoms.h" -#include "colvar_arithmeticpath.h" - -#if (__cplusplus >= 201103L) -// C++11-only functions +#include "colvar.h" #include "colvar_geometricpath.h" -#include -#include -#endif - -#include /// \brief Colvar component (base class for collective variables) @@ -82,37 +74,29 @@ public: /// cvc instance when debugging) std::string name; - /// \brief Description of the type of collective variable - /// - /// Normally this string is set by the parent \link colvar \endlink - /// object within its constructor, when all \link colvar::cvc \endlink - /// objects are initialized; therefore the main "config string" - /// constructor does not need to define it. If a \link colvar::cvc - /// \endlink is initialized and/or a different constructor is used, - /// this variable definition should be set within the constructor. - std::string function_type; + /// String identifier for the type of collective variable + std::string function_type() const; /// Keyword used in the input to denote this CVC std::string config_key; /// \brief Coefficient in the polynomial combination (default: 1.0) - cvm::real sup_coeff; + cvm::real sup_coeff = 1.0; + /// \brief Exponent in the polynomial combination (default: 1) - int sup_np; + int sup_np = 1; /// \brief Period of the values of this CVC (default: 0.0, non periodic) - cvm::real period; + cvm::real period = 0.0; /// \brief If the component is periodic, wrap around this value (default: 0.0) - cvm::real wrap_center; + cvm::real wrap_center = 0.0; - /// \brief Constructor - /// - /// Calls the init() function of the class - cvc(std::string const &conf); + /// Constructor + cvc(); - /// Set the value of \link function_type \endlink and its dependencies - int set_function_type(std::string const &type); + /// Destructor + virtual ~cvc(); /// An init function should be defined for every class inheriting from cvc /// \param conf Contents of the configuration file pertaining to this \link @@ -122,38 +106,20 @@ public: /// \brief Initialize dependency tree virtual int init_dependencies(); - /// \brief Within the constructor, make a group parse its own - /// options from the provided configuration string - /// Returns reference to new group - cvm::atom_group *parse_group(std::string const &conf, - char const *group_key, - bool optional = false); - - /// \brief Parse options pertaining to total force calculation - virtual int init_total_force_params(std::string const &conf); - /// \brief After construction, set data related to dependency handling int setup(); - /// \brief Default constructor (used when \link colvar::cvc \endlink - /// objects are declared within other ones) - cvc(); - - /// Destructor - virtual ~cvc(); - - /// \brief Implementation of the feature list for colvar - static std::vector cvc_features; - /// \brief Implementation of the feature list accessor for colvar virtual const std::vector &features() const { return cvc_features; } + virtual std::vector &modify_features() { return cvc_features; } + static void delete_features() { for (size_t i=0; i < cvc_features.size(); i++) { delete cvc_features[i]; @@ -211,16 +177,12 @@ public: /// collective variable force, usually coming from the biases and /// eventually manipulated by the parent \link colvar \endlink /// object - virtual void apply_force(colvarvalue const &cvforce) = 0; + virtual void apply_force(colvarvalue const &cvforce); - /// \brief Square distance between x1 and x2 (can be redefined to - /// transparently implement constraints, symmetries and - /// periodicities) - /// - /// colvar::cvc::dist2() and the related functions are - /// declared as "const" functions, but not "static", because - /// additional parameters defining the metrics (e.g. the - /// periodicity) may be specific to each colvar::cvc object. + /// Square distance between x1 and x2 (can be redefined to transparently + /// implement metrics in multi-dimensional spaces with or without + /// constraints, symmetries and periodicities). The default implementation + /// assumes scalar numbers and no symmetries or periodicities. /// /// If symmetries or periodicities are present, the /// colvar::cvc::dist2() should be redefined to return the @@ -235,12 +197,6 @@ public: /// i.e. already deprived of its component normal to the constraint /// hypersurface. /// - /// Finally, another useful application, if you are performing very - /// many operations with these functions, could be to override the - /// \link colvarvalue \endlink member functions and access directly - /// its member data. For instance: to define dist2(x1,x2) as - /// (x2.real_value-x1.real_value)*(x2.real_value-x1.real_value) in - /// case of a scalar \link colvarvalue \endlink type. virtual cvm::real dist2(colvarvalue const &x1, colvarvalue const &x2) const; @@ -273,7 +229,7 @@ public: virtual int set_param(std::string const ¶m_name, void const *new_value); /// \brief Whether or not this CVC will be computed in parallel whenever possible - bool b_try_scalable; + bool b_try_scalable = true; /// Forcibly set value of CVC - useful for driving an external coordinate, /// eg. lambda dynamics @@ -283,6 +239,22 @@ public: protected: + /// Set the value of \link function_type \endlink and its dependencies + int set_function_type(std::string const &type); + + /// Update the description string based on name and type + int update_description(); + + /// Parse a group definition + cvm::atom_group *parse_group(std::string const &conf, char const *group_key, + bool optional = false); + + /// \brief Parse options pertaining to total force calculation + virtual int init_total_force_params(std::string const &conf); + + /// \brief Implementation of the feature list for colvar + static std::vector cvc_features; + /// Record the type of this class as well as those it is derived from std::vector function_types; @@ -320,8 +292,8 @@ protected: /// \brief Location of the upper boundary (not defined by user choice) colvarvalue upper_boundary; - /// \brief CVC-specific default colvar width - cvm::real width; + /// \brief CVC-specific default colvar width (default: not provided) + cvm::real width = 0.0; }; @@ -352,26 +324,19 @@ class colvar::distance { protected: /// First atom group - cvm::atom_group *group1; + cvm::atom_group *group1 = nullptr; /// Second atom group - cvm::atom_group *group2; + cvm::atom_group *group2 = nullptr; /// Vector distance, cached to be recycled cvm::rvector dist_v; public: - distance(std::string const &conf); distance(); virtual ~distance() {} + virtual int init(std::string const &conf); virtual void calc_value(); virtual void calc_gradients(); virtual void calc_force_invgrads(); virtual void calc_Jacobian_derivative(); - virtual void apply_force(colvarvalue const &force); - virtual cvm::real dist2(colvarvalue const &x1, - colvarvalue const &x2) const; - virtual colvarvalue dist2_lgrad(colvarvalue const &x1, - colvarvalue const &x2) const; - virtual colvarvalue dist2_rgrad(colvarvalue const &x1, - colvarvalue const &x2) const; }; @@ -383,25 +348,22 @@ class colvar::distance_vec : public colvar::distance { public: - distance_vec(std::string const &conf); distance_vec(); virtual ~distance_vec() {} virtual void calc_value(); virtual void calc_gradients(); virtual void apply_force(colvarvalue const &force); - /// Redefined to handle the box periodicity - virtual cvm::real dist2(colvarvalue const &x1, - colvarvalue const &x2) const; - /// Redefined to handle the box periodicity - virtual colvarvalue dist2_lgrad(colvarvalue const &x1, - colvarvalue const &x2) const; - /// Redefined to handle the box periodicity - virtual colvarvalue dist2_rgrad(colvarvalue const &x1, - colvarvalue const &x2) const; + /// Redefined to deal with multiple dimensions + virtual cvm::real dist2(colvarvalue const &x1, colvarvalue const &x2) const; + /// Redefined to deal with multiple dimensions + virtual colvarvalue dist2_lgrad(colvarvalue const &x1, colvarvalue const &x2) const; + /// Redefined to deal with multiple dimensions + virtual colvarvalue dist2_rgrad(colvarvalue const &x1, colvarvalue const &x2) const; + /// Redefined to deal with multiple dimensions + virtual void wrap(colvarvalue &x_unwrapped) const; }; - /// \brief Colvar component: distance unit vector (direction) between /// centers of mass of two groups (colvarvalue::type_unit3vector type, /// range [-1:1]x[-1:1]x[-1:1]) @@ -409,21 +371,19 @@ class colvar::distance_dir : public colvar::distance { public: - distance_dir(std::string const &conf); distance_dir(); virtual ~distance_dir() {} virtual void calc_value(); virtual void calc_gradients(); virtual void apply_force(colvarvalue const &force); - /// Redefined to override the distance ones - virtual cvm::real dist2(colvarvalue const &x1, - colvarvalue const &x2) const; - /// Redefined to override the distance ones - virtual colvarvalue dist2_lgrad(colvarvalue const &x1, - colvarvalue const &x2) const; - /// Redefined to override the distance ones - virtual colvarvalue dist2_rgrad(colvarvalue const &x1, - colvarvalue const &x2) const; + /// Redefined to deal with multiple dimensions + virtual cvm::real dist2(colvarvalue const &x1, colvarvalue const &x2) const; + /// Redefined to deal with multiple dimensions + virtual colvarvalue dist2_lgrad(colvarvalue const &x1, colvarvalue const &x2) const; + /// Redefined to deal with multiple dimensions + virtual colvarvalue dist2_rgrad(colvarvalue const &x1, colvarvalue const &x2) const; + /// Redefined to deal with multiple dimensions + virtual void wrap(colvarvalue &x_unwrapped) const; }; @@ -435,11 +395,11 @@ class colvar::distance_z { protected: /// Main atom group - cvm::atom_group *main; + cvm::atom_group *main = nullptr; /// Reference atom group - cvm::atom_group *ref1; + cvm::atom_group *ref1 = nullptr; /// Optional, second ref atom group - cvm::atom_group *ref2; + cvm::atom_group *ref2 = nullptr; /// Vector on which the distance vector is projected cvm::rvector axis; /// Norm of the axis @@ -447,24 +407,15 @@ protected: /// Vector distance, cached to be recycled cvm::rvector dist_v; /// Flag: using a fixed axis vector? - bool fixed_axis; + bool fixed_axis = true; public: - distance_z(std::string const &conf); distance_z(); virtual ~distance_z() {} + virtual int init(std::string const &conf); virtual void calc_value(); virtual void calc_gradients(); virtual void calc_force_invgrads(); virtual void calc_Jacobian_derivative(); - virtual void apply_force(colvarvalue const &force); - virtual cvm::real dist2(colvarvalue const &x1, - colvarvalue const &x2) const; - virtual colvarvalue dist2_lgrad(colvarvalue const &x1, - colvarvalue const &x2) const; - virtual colvarvalue dist2_rgrad(colvarvalue const &x1, - colvarvalue const &x2) const; - /// \brief Redefined to make use of the user-provided period - virtual void wrap(colvarvalue &x_unwrapped) const; }; @@ -480,20 +431,12 @@ protected: /// Vector distances cvm::rvector v12, v13; public: - distance_xy(std::string const &conf); distance_xy(); virtual ~distance_xy() {} virtual void calc_value(); virtual void calc_gradients(); virtual void calc_force_invgrads(); virtual void calc_Jacobian_derivative(); - virtual void apply_force(colvarvalue const &force); - virtual cvm::real dist2(colvarvalue const &x1, - colvarvalue const &x2) const; - virtual colvarvalue dist2_lgrad(colvarvalue const &x1, - colvarvalue const &x2) const; - virtual colvarvalue dist2_rgrad(colvarvalue const &x1, - colvarvalue const &x2) const; }; @@ -502,28 +445,16 @@ public: class colvar::polar_phi : public colvar::cvc { +protected: + cvm::atom_group *atoms = nullptr; + cvm::real r, theta, phi; + public: - polar_phi(std::string const &conf); polar_phi(); virtual ~polar_phi() {} -protected: - cvm::atom_group *atoms; - cvm::real r, theta, phi; -public: + virtual int init(std::string const &conf); virtual void calc_value(); virtual void calc_gradients(); - virtual void apply_force(colvarvalue const &force); - /// Redefined to handle the 2*PI periodicity - virtual cvm::real dist2(colvarvalue const &x1, - colvarvalue const &x2) const; - /// Redefined to handle the 2*PI periodicity - virtual colvarvalue dist2_lgrad(colvarvalue const &x1, - colvarvalue const &x2) const; - /// Redefined to handle the 2*PI periodicity - virtual colvarvalue dist2_rgrad(colvarvalue const &x1, - colvarvalue const &x2) const; - /// Redefined to handle the 2*PI periodicity - virtual void wrap(colvarvalue &x_unwrapped) const; }; @@ -533,27 +464,18 @@ class colvar::polar_theta : public colvar::cvc { public: - polar_theta(std::string const &conf); polar_theta(); virtual ~polar_theta() {} + virtual int init(std::string const &conf); protected: - cvm::atom_group *atoms; + cvm::atom_group *atoms = nullptr; cvm::real r, theta, phi; public: virtual void calc_value(); virtual void calc_gradients(); - virtual void apply_force(colvarvalue const &force); - /// Redefined to override the distance ones - virtual cvm::real dist2(colvarvalue const &x1, - colvarvalue const &x2) const; - /// Redefined to override the distance ones - virtual colvarvalue dist2_lgrad(colvarvalue const &x1, - colvarvalue const &x2) const; - /// Redefined to override the distance ones - virtual colvarvalue dist2_rgrad(colvarvalue const &x1, - colvarvalue const &x2) const; }; + /// \brief Colvar component: average distance between two groups of atoms, weighted as the sixth power, /// as in NMR refinements(colvarvalue::type_scalar type, range (0:*)) class colvar::distance_inv @@ -561,23 +483,17 @@ class colvar::distance_inv { protected: /// First atom group - cvm::atom_group *group1; + cvm::atom_group *group1 = nullptr; /// Second atom group - cvm::atom_group *group2; + cvm::atom_group *group2 = nullptr; /// Components of the distance vector orthogonal to the axis - int exponent; + int exponent = 6; public: - distance_inv(std::string const &conf); + distance_inv(); virtual ~distance_inv() {} + virtual int init(std::string const &conf); virtual void calc_value(); virtual void calc_gradients(); - virtual void apply_force(colvarvalue const &force); - virtual cvm::real dist2(colvarvalue const &x1, - colvarvalue const &x2) const; - virtual colvarvalue dist2_lgrad(colvarvalue const &x1, - colvarvalue const &x2) const; - virtual colvarvalue dist2_rgrad(colvarvalue const &x1, - colvarvalue const &x2) const; }; @@ -589,45 +505,41 @@ class colvar::distance_pairs { protected: /// First atom group - cvm::atom_group *group1; + cvm::atom_group *group1 = nullptr; /// Second atom group - cvm::atom_group *group2; + cvm::atom_group *group2 = nullptr; public: - distance_pairs(std::string const &conf); distance_pairs(); virtual ~distance_pairs() {} + virtual int init(std::string const &conf); virtual void calc_value(); virtual void calc_gradients(); virtual void apply_force(colvarvalue const &force); + /// Redefined to deal with multiple dimensions + virtual cvm::real dist2(colvarvalue const &x1, colvarvalue const &x2) const; + /// Redefined to deal with multiple dimensions + virtual colvarvalue dist2_lgrad(colvarvalue const &x1, colvarvalue const &x2) const; + /// Redefined to deal with multiple dimensions + virtual colvarvalue dist2_rgrad(colvarvalue const &x1, colvarvalue const &x2) const; + /// Redefined to deal with multiple dimensions + virtual void wrap(colvarvalue &x_unwrapped) const; }; - /// \brief Colvar component: dipole magnitude of a molecule class colvar::dipole_magnitude : public colvar::cvc { protected: /// Dipole atom group - cvm::atom_group *atoms; + cvm::atom_group *atoms = nullptr; cvm::atom_pos dipoleV; public: - /// Initialize by parsing the configuration - dipole_magnitude (std::string const &conf); - dipole_magnitude (cvm::atom const &a1); dipole_magnitude(); virtual ~dipole_magnitude() {} + virtual int init(std::string const &conf); virtual void calc_value(); virtual void calc_gradients(); - //virtual void calc_force_invgrads(); - //virtual void calc_Jacobian_derivative(); - virtual void apply_force (colvarvalue const &force); - virtual cvm::real dist2 (colvarvalue const &x1, - colvarvalue const &x2) const; - virtual colvarvalue dist2_lgrad (colvarvalue const &x1, - colvarvalue const &x2) const; - virtual colvarvalue dist2_rgrad (colvarvalue const &x1, - colvarvalue const &x2) const; }; @@ -639,21 +551,15 @@ class colvar::gyration { protected: /// Atoms involved - cvm::atom_group *atoms; + cvm::atom_group *atoms = nullptr; public: - gyration(std::string const &conf); + gyration(); virtual ~gyration() {} + virtual int init(std::string const &conf); virtual void calc_value(); virtual void calc_gradients(); virtual void calc_force_invgrads(); virtual void calc_Jacobian_derivative(); - virtual void apply_force(colvarvalue const &force); - virtual cvm::real dist2(colvarvalue const &x1, - colvarvalue const &x2) const; - virtual colvarvalue dist2_lgrad(colvarvalue const &x1, - colvarvalue const &x2) const; - virtual colvarvalue dist2_rgrad(colvarvalue const &x1, - colvarvalue const &x2) const; }; @@ -664,19 +570,10 @@ class colvar::inertia : public colvar::gyration { public: - /// Constructor - inertia(std::string const &conf); inertia(); virtual ~inertia() {} virtual void calc_value(); virtual void calc_gradients(); - virtual void apply_force(colvarvalue const &force); - virtual cvm::real dist2(colvarvalue const &x1, - colvarvalue const &x2) const; - virtual colvarvalue dist2_lgrad(colvarvalue const &x1, - colvarvalue const &x2) const; - virtual colvarvalue dist2_rgrad(colvarvalue const &x1, - colvarvalue const &x2) const; }; @@ -690,19 +587,11 @@ protected: /// Vector on which the inertia tensor is projected cvm::rvector axis; public: - /// Constructor - inertia_z(std::string const &conf); inertia_z(); virtual ~inertia_z() {} + virtual int init(std::string const &conf); virtual void calc_value(); virtual void calc_gradients(); - virtual void apply_force(colvarvalue const &force); - virtual cvm::real dist2(colvarvalue const &x1, - colvarvalue const &x2) const; - virtual colvarvalue dist2_lgrad(colvarvalue const &x1, - colvarvalue const &x2) const; - virtual colvarvalue dist2_rgrad(colvarvalue const &x1, - colvarvalue const &x2) const; }; @@ -715,7 +604,7 @@ class colvar::eigenvector protected: /// Atom group - cvm::atom_group * atoms; + cvm::atom_group * atoms = nullptr; /// Reference coordinates std::vector ref_pos; @@ -728,20 +617,13 @@ protected: public: - /// Constructor - eigenvector(std::string const &conf); + eigenvector(); virtual ~eigenvector() {} + virtual int init(std::string const &conf); virtual void calc_value(); virtual void calc_gradients(); virtual void calc_force_invgrads(); virtual void calc_Jacobian_derivative(); - virtual void apply_force(colvarvalue const &force); - virtual cvm::real dist2(colvarvalue const &x1, - colvarvalue const &x2) const; - virtual colvarvalue dist2_lgrad(colvarvalue const &x1, - colvarvalue const &x2) const; - virtual colvarvalue dist2_rgrad(colvarvalue const &x1, - colvarvalue const &x2) const; }; @@ -754,11 +636,11 @@ class colvar::angle protected: /// Atom group - cvm::atom_group *group1; + cvm::atom_group *group1 = nullptr; /// Atom group - cvm::atom_group *group2; + cvm::atom_group *group2 = nullptr; /// Atom group - cvm::atom_group *group3; + cvm::atom_group *group3 = nullptr; /// Inter site vectors cvm::rvector r21, r23; @@ -770,25 +652,18 @@ protected: /// Compute total force on first site only to avoid unwanted /// coupling to other colvars (see e.g. Ciccotti et al., 2005) /// (or to allow dummy atoms) - bool b_1site_force; + bool b_1site_force = false; public: - /// Initialize by parsing the configuration - angle(std::string const &conf); + angle(); /// \brief Initialize the three groups after three atoms angle(cvm::atom const &a1, cvm::atom const &a2, cvm::atom const &a3); virtual ~angle() {} + virtual int init(std::string const &conf); virtual void calc_value(); virtual void calc_gradients(); virtual void calc_force_invgrads(); virtual void calc_Jacobian_derivative(); - virtual void apply_force(colvarvalue const &force); - virtual cvm::real dist2(colvarvalue const &x1, - colvarvalue const &x2) const; - virtual colvarvalue dist2_lgrad(colvarvalue const &x1, - colvarvalue const &x2) const; - virtual colvarvalue dist2_rgrad(colvarvalue const &x1, - colvarvalue const &x2) const; }; @@ -801,11 +676,11 @@ class colvar::dipole_angle protected: /// Dipole atom group - cvm::atom_group *group1; + cvm::atom_group *group1 = nullptr; /// Atom group - cvm::atom_group *group2; + cvm::atom_group *group2 = nullptr; /// Atom group - cvm::atom_group *group3; + cvm::atom_group *group3 = nullptr; /// Inter site vectors cvm::rvector r21, r23; @@ -817,24 +692,14 @@ protected: /// Compute total force on first site only to avoid unwanted /// coupling to other colvars (see e.g. Ciccotti et al., 2005) /// (or to allow dummy atoms) - bool b_1site_force; + bool b_1site_force = false; public: - /// Initialize by parsing the configuration - dipole_angle (std::string const &conf); - /// \brief Initialize the three groups after three atoms - dipole_angle (cvm::atom const &a1, cvm::atom const &a2, cvm::atom const &a3); dipole_angle(); virtual ~dipole_angle() {} + virtual int init(std::string const &conf); virtual void calc_value(); virtual void calc_gradients(); - virtual void apply_force (colvarvalue const &force); - virtual cvm::real dist2 (colvarvalue const &x1, - colvarvalue const &x2) const; - virtual colvarvalue dist2_lgrad (colvarvalue const &x1, - colvarvalue const &x2) const; - virtual colvarvalue dist2_rgrad (colvarvalue const &x1, - colvarvalue const &x2) const; }; @@ -847,45 +712,31 @@ class colvar::dihedral protected: /// Atom group - cvm::atom_group *group1; + cvm::atom_group *group1 = nullptr; /// Atom group - cvm::atom_group *group2; + cvm::atom_group *group2 = nullptr; /// Atom group - cvm::atom_group *group3; + cvm::atom_group *group3 = nullptr; /// Atom group - cvm::atom_group *group4; + cvm::atom_group *group4 = nullptr; /// Inter site vectors cvm::rvector r12, r23, r34; /// \brief Compute total force on first site only to avoid unwanted /// coupling to other colvars (see e.g. Ciccotti et al., 2005) - bool b_1site_force; + bool b_1site_force = false; public: - /// Initialize by parsing the configuration - dihedral(std::string const &conf); /// \brief Initialize the four groups after four atoms dihedral(cvm::atom const &a1, cvm::atom const &a2, cvm::atom const &a3, cvm::atom const &a4); dihedral(); virtual ~dihedral() {} + virtual int init(std::string const &conf); virtual void calc_value(); virtual void calc_gradients(); virtual void calc_force_invgrads(); virtual void calc_Jacobian_derivative(); - virtual void apply_force(colvarvalue const &force); - - /// Redefined to handle the 2*PI periodicity - virtual cvm::real dist2(colvarvalue const &x1, - colvarvalue const &x2) const; - /// Redefined to handle the 2*PI periodicity - virtual colvarvalue dist2_lgrad(colvarvalue const &x1, - colvarvalue const &x2) const; - /// Redefined to handle the 2*PI periodicity - virtual colvarvalue dist2_rgrad(colvarvalue const &x1, - colvarvalue const &x2) const; - /// Redefined to handle the 2*PI periodicity - virtual void wrap(colvarvalue &x_unwrapped) const; }; @@ -897,46 +748,39 @@ class colvar::coordnum { protected: /// First atom group - cvm::atom_group *group1; + cvm::atom_group *group1 = nullptr; /// Second atom group - cvm::atom_group *group2; + cvm::atom_group *group2 = nullptr; /// \brief "Cutoff" for isotropic calculation (default) cvm::real r0; /// \brief "Cutoff vector" for anisotropic calculation cvm::rvector r0_vec; /// \brief Whether r/r0 or \vec{r}*\vec{1/r0_vec} should be used - bool b_anisotropic; + bool b_anisotropic = false; /// Integer exponent of the function numerator - int en; + int en = 6; /// Integer exponent of the function denominator - int ed; + int ed = 12; /// If true, group2 will be treated as a single atom - bool b_group2_center_only; + bool b_group2_center_only = false; /// Tolerance for the pair list - cvm::real tolerance; + cvm::real tolerance = 0.0; /// Frequency of update of the pair list - int pairlist_freq; + int pairlist_freq = 100; /// Pair list - bool *pairlist; + bool *pairlist = nullptr; public: - coordnum(std::string const &conf); - ~coordnum(); - + coordnum(); + virtual ~coordnum(); + virtual int init(std::string const &conf); virtual void calc_value(); virtual void calc_gradients(); - virtual void apply_force(colvarvalue const &force); - virtual cvm::real dist2(colvarvalue const &x1, - colvarvalue const &x2) const; - virtual colvarvalue dist2_lgrad(colvarvalue const &x1, - colvarvalue const &x2) const; - virtual colvarvalue dist2_rgrad(colvarvalue const &x1, - colvarvalue const &x2) const; enum { ef_null = 0, @@ -981,31 +825,25 @@ class colvar::selfcoordnum protected: /// Selected atoms - cvm::atom_group *group1; + cvm::atom_group *group1 = nullptr; /// \brief "Cutoff" for isotropic calculation (default) cvm::real r0; /// Integer exponent of the function numerator - int en; + int en = 6; /// Integer exponent of the function denominator - int ed; - cvm::real tolerance; - int pairlist_freq; - bool *pairlist; + int ed = 12; + cvm::real tolerance = 0.0; + int pairlist_freq = 100; + + bool *pairlist = nullptr; public: - selfcoordnum(std::string const &conf); + selfcoordnum(); ~selfcoordnum(); + virtual int init(std::string const &conf); virtual void calc_value(); virtual void calc_gradients(); - virtual void apply_force(colvarvalue const &force); - - virtual cvm::real dist2(colvarvalue const &x1, - colvarvalue const &x2) const; - virtual colvarvalue dist2_lgrad(colvarvalue const &x1, - colvarvalue const &x2) const; - virtual colvarvalue dist2_rgrad(colvarvalue const &x1, - colvarvalue const &x2) const; /// Main workhorse function template int compute_selfcoordnum(); @@ -1025,25 +863,17 @@ protected: cvm::rvector r0_vec; /// \brief Wheter dist/r0 or \vec{dist}*\vec{1/r0_vec} should ne be /// used - bool b_anisotropic; + bool b_anisotropic = false; /// Integer exponent of the function numerator - int en; + int en = 6; /// Integer exponent of the function denominator - int ed; + int ed = 12; public: - /// Constructor - groupcoordnum(std::string const &conf); + groupcoordnum(); virtual ~groupcoordnum() {} + virtual int init(std::string const &conf); virtual void calc_value(); virtual void calc_gradients(); - virtual void apply_force(colvarvalue const &force); - - virtual cvm::real dist2(colvarvalue const &x1, - colvarvalue const &x2) const; - virtual colvarvalue dist2_lgrad(colvarvalue const &x1, - colvarvalue const &x2) const; - virtual colvarvalue dist2_rgrad(colvarvalue const &x1, - colvarvalue const &x2) const; }; @@ -1058,73 +888,22 @@ protected: /// \brief "Cutoff" distance between acceptor and donor cvm::real r0; /// Integer exponent of the function numerator - int en; + int en = 6; /// Integer exponent of the function denominator - int ed; + int ed = 8; public: - h_bond(std::string const &conf); /// Constructor for atoms already allocated h_bond(cvm::atom const &acceptor, cvm::atom const &donor, cvm::real r0, int en, int ed); h_bond(); virtual ~h_bond() {} + virtual int init(std::string const &conf); virtual void calc_value(); virtual void calc_gradients(); - virtual void apply_force(colvarvalue const &force); - - virtual cvm::real dist2(colvarvalue const &x1, - colvarvalue const &x2) const; - virtual colvarvalue dist2_lgrad(colvarvalue const &x1, - colvarvalue const &x2) const; - virtual colvarvalue dist2_rgrad(colvarvalue const &x1, - colvarvalue const &x2) const; }; - -/// \brief Colvar component: alpha helix content of a contiguous -/// segment of 5 or more residues, implemented as a sum of phi/psi -/// dihedral angles and hydrogen bonds (colvarvalue::type_scalar type, -/// range [0:1]) -// class colvar::alpha_dihedrals -// : public colvar::cvc -// { -// protected: - -// /// Alpha-helical reference phi value -// cvm::real phi_ref; - -// /// Alpha-helical reference psi value -// cvm::real psi_ref; - -// /// List of phi dihedral angles -// std::vector phi; - -// /// List of psi dihedral angles -// std::vector psi; - -// /// List of hydrogen bonds -// std::vector hb; - -// public: - -// alpha_dihedrals (std::string const &conf); -// alpha_dihedrals(); -// virtual ~alpha_dihedrals() {} -// virtual void calc_value(); -// virtual void calc_gradients(); -// virtual void apply_force (colvarvalue const &force); -// virtual cvm::real dist2 (colvarvalue const &x1, -// colvarvalue const &x2) const; -// virtual colvarvalue dist2_lgrad (colvarvalue const &x1, -// colvarvalue const &x2) const; -// virtual colvarvalue dist2_rgrad (colvarvalue const &x1, -// colvarvalue const &x2) const; -// }; - - - /// \brief Colvar component: alpha helix content of a contiguous /// segment of 5 or more residues, implemented as a sum of Ca-Ca-Ca /// angles and hydrogen bonds (colvarvalue::type_scalar type, range @@ -1135,10 +914,10 @@ class colvar::alpha_angles protected: /// Reference Calpha-Calpha angle (default: 88 degrees) - cvm::real theta_ref; + cvm::real theta_ref = 88.0; /// Tolerance on the Calpha-Calpha angle - cvm::real theta_tol; + cvm::real theta_tol = 15.0; /// List of Calpha-Calpha angles std::vector theta; @@ -1146,25 +925,28 @@ protected: /// List of hydrogen bonds std::vector hb; - /// Contribution of the hb terms - cvm::real hb_coeff; + /// Contribution of the HB terms + cvm::real hb_coeff = 0.5; + + /// Cutoff for HB + cvm::real r0; + + /// Integer exponent of the HB numerator + int en = 6; + + /// Integer exponent of the HB denominator + int ed = 8; public: - alpha_angles(std::string const &conf); alpha_angles(); virtual ~alpha_angles(); + virtual int init(std::string const &conf); void calc_value(); void calc_gradients(); /// Re-implementation of cvc::collect_gradients() to carry over atomic gradients of sub-cvcs void collect_gradients(std::vector const &atom_ids, std::vector &atomic_gradients); void apply_force(colvarvalue const &force); - virtual cvm::real dist2(colvarvalue const &x1, - colvarvalue const &x2) const; - virtual colvarvalue dist2_lgrad(colvarvalue const &x1, - colvarvalue const &x2) const; - virtual colvarvalue dist2_rgrad(colvarvalue const &x1, - colvarvalue const &x2) const; }; @@ -1183,20 +965,14 @@ protected: public: - dihedPC(std::string const &conf); dihedPC(); - virtual ~dihedPC(); - void calc_value(); - void calc_gradients(); + virtual ~dihedPC(); + virtual int init(std::string const &conf); + virtual void calc_value(); + virtual void calc_gradients(); /// Re-implementation of cvc::collect_gradients() to carry over atomic gradients of sub-cvcs - void collect_gradients(std::vector const &atom_ids, std::vector &atomic_gradients); - void apply_force(colvarvalue const &force); - virtual cvm::real dist2(colvarvalue const &x1, - colvarvalue const &x2) const; - virtual colvarvalue dist2_lgrad(colvarvalue const &x1, - colvarvalue const &x2) const; - virtual colvarvalue dist2_rgrad(colvarvalue const &x1, - colvarvalue const &x2) const; + virtual void collect_gradients(std::vector const &atom_ids, std::vector &atomic_gradients); + virtual void apply_force(colvarvalue const &force); }; @@ -1211,13 +987,16 @@ class colvar::orientation protected: /// Atom group - cvm::atom_group * atoms; + cvm::atom_group * atoms = nullptr; /// Center of geometry of the group cvm::atom_pos atoms_cog; /// Reference coordinates std::vector ref_pos; + /// Shifted atomic positions + std::vector shifted_pos; + /// Rotation object cvm::rotation rot; @@ -1225,45 +1004,50 @@ protected: /// quaternion, which may be annoying in the colvars trajectory cvm::quaternion ref_quat; + /// Rotation derivative + struct rotation_derivative_impl_; + std::unique_ptr rot_deriv_impl; + public: - orientation(std::string const &conf); orientation(); + virtual ~orientation(); virtual int init(std::string const &conf); - virtual ~orientation() {} virtual void calc_value(); virtual void calc_gradients(); virtual void apply_force(colvarvalue const &force); - virtual cvm::real dist2(colvarvalue const &x1, - colvarvalue const &x2) const; - virtual colvarvalue dist2_lgrad(colvarvalue const &x1, - colvarvalue const &x2) const; - virtual colvarvalue dist2_rgrad(colvarvalue const &x1, - colvarvalue const &x2) const; + /// Redefined to use quaternion metrics + virtual cvm::real dist2(colvarvalue const &x1, colvarvalue const &x2) const; + /// Redefined to use quaternion metrics + virtual colvarvalue dist2_lgrad(colvarvalue const &x1, colvarvalue const &x2) const; + /// Redefined to use quaternion metrics + virtual colvarvalue dist2_rgrad(colvarvalue const &x1, colvarvalue const &x2) const; + /// Redefined to use quaternion metrics + virtual void wrap(colvarvalue &x_unwrapped) const; }; - -/// \brief Colvar component: angle of rotation with respect to a set -/// of reference coordinates (colvarvalue::type_scalar type, range -/// [0:PI)) +/// Colvar component: angle of rotation with respect to a set of reference coordinates +/// (colvarvalue::type_scalar type, range [0:PI)) +/// This is also used to derive all other sub-rotation variables that return a scalar value class colvar::orientation_angle : public colvar::orientation { public: - orientation_angle(std::string const &conf); - virtual int init(std::string const &conf); + orientation_angle(); virtual ~orientation_angle() {} virtual void calc_value(); virtual void calc_gradients(); virtual void apply_force(colvarvalue const &force); - virtual cvm::real dist2(colvarvalue const &x1, - colvarvalue const &x2) const; - virtual colvarvalue dist2_lgrad(colvarvalue const &x1, - colvarvalue const &x2) const; - virtual colvarvalue dist2_rgrad(colvarvalue const &x1, - colvarvalue const &x2) const; + /// Redefined to use scalar metrics + virtual cvm::real dist2(colvarvalue const &x1, colvarvalue const &x2) const; + /// Redefined to use scalar metrics + virtual colvarvalue dist2_lgrad(colvarvalue const &x1, colvarvalue const &x2) const; + /// Redefined to use scalar metrics + virtual colvarvalue dist2_rgrad(colvarvalue const &x1, colvarvalue const &x2) const; + /// Redefined to use scalar metrics + virtual void wrap(colvarvalue &x_unwrapped) const; }; @@ -1272,23 +1056,14 @@ public: /// of reference coordinates (colvarvalue::type_scalar type, range /// [-1:1]) class colvar::orientation_proj - : public colvar::orientation + : public colvar::orientation_angle { public: - orientation_proj(std::string const &conf); orientation_proj(); - virtual int init(std::string const &conf); virtual ~orientation_proj() {} virtual void calc_value(); virtual void calc_gradients(); - virtual void apply_force(colvarvalue const &force); - virtual cvm::real dist2(colvarvalue const &x1, - colvarvalue const &x2) const; - virtual colvarvalue dist2_lgrad(colvarvalue const &x1, - colvarvalue const &x2) const; - virtual colvarvalue dist2_rgrad(colvarvalue const &x1, - colvarvalue const &x2) const; }; @@ -1296,7 +1071,7 @@ public: /// \brief Colvar component: projection of the orientation vector onto /// a predefined axis (colvarvalue::type_scalar type, range [-1:1]) class colvar::tilt - : public colvar::orientation + : public colvar::orientation_proj { protected: @@ -1304,18 +1079,11 @@ protected: public: - tilt(std::string const &conf); - virtual int init(std::string const &conf); + tilt(); virtual ~tilt() {} + virtual int init(std::string const &conf); virtual void calc_value(); virtual void calc_gradients(); - virtual void apply_force(colvarvalue const &force); - virtual cvm::real dist2(colvarvalue const &x1, - colvarvalue const &x2) const; - virtual colvarvalue dist2_lgrad(colvarvalue const &x1, - colvarvalue const &x2) const; - virtual colvarvalue dist2_rgrad(colvarvalue const &x1, - colvarvalue const &x2) const; }; @@ -1323,98 +1091,47 @@ public: /// \brief Colvar component: angle of rotation around a predefined /// axis (colvarvalue::type_scalar type, range [-PI:PI]) class colvar::spin_angle - : public colvar::orientation + : public colvar::tilt { -protected: - - cvm::rvector axis; - public: - spin_angle(std::string const &conf); spin_angle(); - virtual int init(std::string const &conf); virtual ~spin_angle() {} virtual void calc_value(); virtual void calc_gradients(); - virtual void apply_force(colvarvalue const &force); - /// Redefined to handle the 2*PI periodicity - virtual cvm::real dist2(colvarvalue const &x1, - colvarvalue const &x2) const; - /// Redefined to handle the 2*PI periodicity - virtual colvarvalue dist2_lgrad(colvarvalue const &x1, - colvarvalue const &x2) const; - /// Redefined to handle the 2*PI periodicity - virtual colvarvalue dist2_rgrad(colvarvalue const &x1, - colvarvalue const &x2) const; - /// Redefined to handle the 2*PI periodicity - virtual void wrap(colvarvalue &x_unwrapped) const; }; class colvar::euler_phi - : public colvar::orientation + : public colvar::orientation_angle { public: - euler_phi(std::string const &conf); euler_phi(); - virtual int init(std::string const &conf); virtual ~euler_phi() {} virtual void calc_value(); virtual void calc_gradients(); - virtual void apply_force(colvarvalue const &force); - virtual cvm::real dist2(colvarvalue const &x1, - colvarvalue const &x2) const; - virtual colvarvalue dist2_lgrad(colvarvalue const &x1, - colvarvalue const &x2) const; - virtual colvarvalue dist2_rgrad(colvarvalue const &x1, - colvarvalue const &x2) const; - /// Redefined to handle the 2*PI periodicity - virtual void wrap(colvarvalue &x_unwrapped) const; }; class colvar::euler_psi - : public colvar::orientation + : public colvar::orientation_angle { public: - euler_psi(std::string const &conf); euler_psi(); - virtual int init(std::string const &conf); virtual ~euler_psi() {} virtual void calc_value(); virtual void calc_gradients(); - virtual void apply_force(colvarvalue const &force); - virtual cvm::real dist2(colvarvalue const &x1, - colvarvalue const &x2) const; - virtual colvarvalue dist2_lgrad(colvarvalue const &x1, - colvarvalue const &x2) const; - virtual colvarvalue dist2_rgrad(colvarvalue const &x1, - colvarvalue const &x2) const; - /// Redefined to handle the 2*PI periodicity - virtual void wrap(colvarvalue &x_unwrapped) const; }; class colvar::euler_theta - : public colvar::orientation + : public colvar::orientation_angle { public: - euler_theta(std::string const &conf); euler_theta(); - virtual int init(std::string const &conf); virtual ~euler_theta() {} virtual void calc_value(); virtual void calc_gradients(); - virtual void apply_force(colvarvalue const &force); - // theta angle is a scalar variable and not periodic - // we need to override the virtual functions from orientation - virtual cvm::real dist2(colvarvalue const &x1, - colvarvalue const &x2) const; - virtual colvarvalue dist2_lgrad(colvarvalue const &x1, - colvarvalue const &x2) const; - virtual colvarvalue dist2_rgrad(colvarvalue const &x1, - colvarvalue const &x2) const; }; @@ -1428,33 +1145,29 @@ class colvar::rmsd protected: /// Atom group - cvm::atom_group *atoms; + cvm::atom_group *atoms = nullptr; /// Reference coordinates (for RMSD calculation only) /// Includes sets with symmetry permutations (n_permutations * n_atoms) std::vector ref_pos; /// Number of permutations of symmetry-related atoms - size_t n_permutations; + size_t n_permutations = 1; /// Index of the permutation yielding the smallest RMSD (0 for identity) - size_t best_perm_index; -public: + size_t best_perm_index = 0; - /// Constructor - rmsd(std::string const &conf); + /// Permutation RMSD input parsing + int init_permutation(std::string const &conf); + +public: + rmsd(); virtual ~rmsd() {} + virtual int init(std::string const &conf); virtual void calc_value(); virtual void calc_gradients(); virtual void calc_force_invgrads(); virtual void calc_Jacobian_derivative(); - virtual void apply_force(colvarvalue const &force); - virtual cvm::real dist2(colvarvalue const &x1, - colvarvalue const &x2) const; - virtual colvarvalue dist2_lgrad(colvarvalue const &x1, - colvarvalue const &x2) const; - virtual colvarvalue dist2_rgrad(colvarvalue const &x1, - colvarvalue const &x2) const; }; @@ -1466,16 +1179,27 @@ class colvar::cartesian { protected: /// Atom group - cvm::atom_group *atoms; + cvm::atom_group *atoms = nullptr; /// Which Cartesian coordinates to include std::vector axes; public: - cartesian(std::string const &conf); cartesian(); virtual ~cartesian() {} + virtual int init(std::string const &conf); virtual void calc_value(); virtual void calc_gradients(); virtual void apply_force(colvarvalue const &force); + /// Redefined to deal with multiple dimensions + virtual cvm::real dist2(colvarvalue const &x1, + colvarvalue const &x2) const; + /// Redefined to deal with multiple dimensions + virtual colvarvalue dist2_lgrad(colvarvalue const &x1, + colvarvalue const &x2) const; + /// Redefined to deal with multiple dimensions + virtual colvarvalue dist2_rgrad(colvarvalue const &x1, + colvarvalue const &x2) const; + /// Redefined to deal with multiple dimensions + virtual void wrap(colvarvalue &x_unwrapped) const; }; @@ -1487,18 +1211,11 @@ class colvar::alch_lambda protected: // No atom groups needed public: - alch_lambda(std::string const &conf); alch_lambda(); virtual ~alch_lambda() {} virtual void calc_value(); virtual void calc_gradients(); virtual void apply_force(colvarvalue const &force); - virtual cvm::real dist2(colvarvalue const &x1, - colvarvalue const &x2) const; - virtual colvarvalue dist2_lgrad(colvarvalue const &x1, - colvarvalue const &x2) const; - virtual colvarvalue dist2_rgrad(colvarvalue const &x1, - colvarvalue const &x2) const; }; @@ -1510,58 +1227,38 @@ class colvar::alch_Flambda protected: // No atom groups needed public: - alch_Flambda(std::string const &conf); alch_Flambda(); virtual ~alch_Flambda() {} virtual void calc_value(); virtual void calc_gradients(); virtual void apply_force(colvarvalue const &force); - virtual cvm::real dist2(colvarvalue const &x1, - colvarvalue const &x2) const; - virtual colvarvalue dist2_lgrad(colvarvalue const &x1, - colvarvalue const &x2) const; - virtual colvarvalue dist2_rgrad(colvarvalue const &x1, - colvarvalue const &x2) const; }; -class colvar::componentDisabled - : public colvar::cvc -{ -public: - componentDisabled(std::string const & /* conf */) { - cvm::error("Error: this component is not enabled in the current build; please see https://colvars.github.io/README-c++11.html"); - } - virtual ~componentDisabled() {} - virtual void calc_value() {} - virtual void calc_gradients() {} - virtual void apply_force(colvarvalue const & /* force */) {} -}; - - - -#if (__cplusplus >= 201103L) class colvar::CartesianBasedPath : public colvar::cvc { protected: + virtual void computeDistanceBetweenReferenceFrames(std::vector& result); virtual void computeDistanceToReferenceFrames(std::vector& result); /// Selected atoms - cvm::atom_group *atoms; + cvm::atom_group *atoms = nullptr; /// Fitting options - bool has_user_defined_fitting; + bool has_user_defined_fitting = false; /// Reference frames std::vector> reference_frames; std::vector> reference_fitting_frames; /// Atom groups for RMSD calculation together with reference frames std::vector comp_atoms; /// Total number of reference frames - size_t total_reference_frames; + size_t total_reference_frames = 0; public: - CartesianBasedPath(std::string const &conf); + CartesianBasedPath(); virtual ~CartesianBasedPath(); + virtual int init(std::string const &conf); virtual void calc_value() = 0; - virtual void apply_force(colvarvalue const &force) = 0; + /// Redefined to raise error because this is an abstract type + virtual void apply_force(colvarvalue const &force); }; /// \brief Colvar component: alternative path collective variable using geometry, variable s @@ -1577,8 +1274,9 @@ protected: virtual void prepareVectors(); virtual void updateDistanceToReferenceFrames(); public: - gspath(std::string const &conf); + gspath(); virtual ~gspath() {} + virtual int init(std::string const &conf); virtual void calc_value(); virtual void calc_gradients(); virtual void apply_force(colvarvalue const &force); @@ -1599,8 +1297,9 @@ protected: virtual void prepareVectors(); virtual void updateDistanceToReferenceFrames(); public: - gzpath(std::string const &conf); + gzpath(); virtual ~gzpath() {} + virtual int init(std::string const &conf); virtual void calc_value(); virtual void calc_gradients(); virtual void apply_force(colvarvalue const &force); @@ -1618,11 +1317,23 @@ protected: protected: cvm::real getPolynomialFactorOfCVGradient(size_t i_cv) const; public: - linearCombination(std::string const &conf); + linearCombination(); virtual ~linearCombination(); + virtual int init(std::string const &conf); virtual void calc_value(); virtual void calc_gradients(); virtual void apply_force(colvarvalue const &force); + /// Redefined to allow arbitrary dimensions + virtual cvm::real dist2(colvarvalue const &x1, + colvarvalue const &x2) const; + /// Redefined to allow arbitrary dimensions + virtual colvarvalue dist2_lgrad(colvarvalue const &x1, + colvarvalue const &x2) const; + /// Redefined to allow arbitrary dimensions + virtual colvarvalue dist2_rgrad(colvarvalue const &x1, + colvarvalue const &x2) const; + /// Redefined to allow arbitrary dimensions + virtual void wrap(colvarvalue &x_unwrapped) const; }; @@ -1631,7 +1342,7 @@ class colvar::customColvar : public colvar::linearCombination { protected: - bool use_custom_function; + bool use_custom_function = false; #ifdef LEPTON /// Vector of evaluators for custom functions using Lepton std::vector value_evaluators; @@ -1641,11 +1352,12 @@ protected: std::vector value_eval_var_refs; std::vector grad_eval_var_refs; /// Unused value that is written to when a variable simplifies out of a Lepton expression - double dev_null; + double dev_null = 0.0; #endif public: - customColvar(std::string const &conf); + customColvar(); virtual ~customColvar(); + virtual int init(std::string const &conf); virtual void calc_value(); virtual void calc_gradients(); virtual void apply_force(colvarvalue const &force); @@ -1663,17 +1375,27 @@ protected: /// If all sub-cvs use explicit gradients then we also use it bool use_explicit_gradients; /// Total number of reference frames - size_t total_reference_frames; + size_t total_reference_frames = 0; protected: virtual void computeDistanceToReferenceFrames(std::vector& result); /// Helper function to determine the distance between reference frames virtual void computeDistanceBetweenReferenceFrames(std::vector& result) const; cvm::real getPolynomialFactorOfCVGradient(size_t i_cv) const; public: - CVBasedPath(std::string const &conf); + CVBasedPath(); virtual ~CVBasedPath(); + virtual int init(std::string const &conf); virtual void calc_value() = 0; - virtual void apply_force(colvarvalue const &force) = 0; + /// Redefined to raise error because this is an abstract type + virtual void apply_force(colvarvalue const &force); + /// Redefined to use the metric of the returned colvarvalue (defined at runtime) + virtual cvm::real dist2(colvarvalue const &x1, colvarvalue const &x2) const; + /// Redefined to use the metric of the returned colvarvalue (defined at runtime) + virtual colvarvalue dist2_lgrad(colvarvalue const &x1, colvarvalue const &x2) const; + /// Redefined to use the metric of the returned colvarvalue (defined at runtime) + virtual colvarvalue dist2_rgrad(colvarvalue const &x1, colvarvalue const &x2) const; + /// Redefined to use the metric of the returned colvarvalue (defined at runtime) + virtual void wrap(colvarvalue &x_unwrapped) const; }; @@ -1688,8 +1410,9 @@ protected: virtual void updateDistanceToReferenceFrames(); virtual void prepareVectors(); public: - gspathCV(std::string const &conf); + gspathCV(); virtual ~gspathCV(); + virtual int init(std::string const &conf); virtual void calc_value(); virtual void calc_gradients(); virtual void apply_force(colvarvalue const &force); @@ -1704,23 +1427,56 @@ protected: virtual void updateDistanceToReferenceFrames(); virtual void prepareVectors(); public: - gzpathCV(std::string const &conf); + gzpathCV(); virtual ~gzpathCV(); + virtual int init(std::string const &conf); virtual void calc_value(); virtual void calc_gradients(); virtual void apply_force(colvarvalue const &force); }; +struct ArithmeticPathImpl; +class colvar::aspath + : public colvar::CartesianBasedPath +{ +private: + std::unique_ptr impl_; + friend struct ArithmeticPathImpl; +public: + aspath(); + virtual ~aspath(); + virtual int init(std::string const &conf); + virtual void calc_value(); + virtual void calc_gradients(); + virtual void apply_force(colvarvalue const &force); +}; + +class colvar::azpath + : public colvar::CartesianBasedPath +{ +private: + std::unique_ptr impl_; + friend struct ArithmeticPathImpl; +public: + azpath(); + virtual ~azpath(); + virtual int init(std::string const &conf); + virtual void calc_value(); + virtual void calc_gradients(); + virtual void apply_force(colvarvalue const &force); +}; class colvar::aspathCV - : public colvar::CVBasedPath, public ArithmeticPathCV::ArithmeticPathBase + : public colvar::CVBasedPath { -protected: - virtual void updateDistanceToReferenceFrames(); +private: + std::unique_ptr impl_; + friend struct ArithmeticPathImpl; public: - aspathCV(std::string const &conf); + aspathCV(); virtual ~aspathCV(); + virtual int init(std::string const &conf); virtual void calc_value(); virtual void calc_gradients(); virtual void apply_force(colvarvalue const &force); @@ -1728,13 +1484,15 @@ public: class colvar::azpathCV - : public colvar::CVBasedPath, public ArithmeticPathCV::ArithmeticPathBase + : public colvar::CVBasedPath { -protected: - virtual void updateDistanceToReferenceFrames(); +private: + std::unique_ptr impl_; + friend struct ArithmeticPathImpl; public: - azpathCV(std::string const &conf); + azpathCV(); virtual ~azpathCV(); + virtual int init(std::string const &conf); virtual void calc_value(); virtual void calc_gradients(); virtual void apply_force(colvarvalue const &force); @@ -1745,6 +1503,7 @@ namespace neuralnetworkCV { class neuralNetworkCompute; } + class colvar::neuralNetwork : public linearCombination { @@ -1752,89 +1511,27 @@ protected: /// actual computation happens in neuralnetworkCV::neuralNetworkCompute std::unique_ptr nn; /// the index of nn output components - size_t m_output_index; + size_t m_output_index = 0; public: - neuralNetwork(std::string const &conf); + neuralNetwork(); virtual ~neuralNetwork(); + virtual int init(std::string const &conf); virtual void calc_value(); virtual void calc_gradients(); virtual void apply_force(colvarvalue const &force); + /// Redefined to allow arbitrary dimensions + virtual cvm::real dist2(colvarvalue const &x1, + colvarvalue const &x2) const; + /// Redefined to allow arbitrary dimensions + virtual colvarvalue dist2_lgrad(colvarvalue const &x1, + colvarvalue const &x2) const; + /// Redefined to allow arbitrary dimensions + virtual colvarvalue dist2_rgrad(colvarvalue const &x1, + colvarvalue const &x2) const; + /// Redefined to allow arbitrary dimensions + virtual void wrap(colvarvalue &x_unwrapped) const; }; -#else // if the compiler doesn't support C++11 - -class colvar::linearCombination - : public colvar::componentDisabled -{ -public: - linearCombination(std::string const &conf) : componentDisabled(conf) {} -}; - -class colvar::CartesianBasedPath - : public colvar::componentDisabled -{ -public: - CartesianBasedPath(std::string const &conf) : componentDisabled(conf) {} -}; - -class colvar::CVBasedPath - : public colvar::componentDisabled -{ -public: - CVBasedPath(std::string const &conf) : componentDisabled(conf) {} -}; - -class colvar::gspath - : public colvar::componentDisabled -{ -public: - gspath(std::string const &conf) : componentDisabled(conf) {} -}; - -class colvar::gzpath - : public colvar::componentDisabled -{ -public: - gzpath(std::string const &conf) : componentDisabled(conf) {} -}; - -class colvar::gspathCV - : public colvar::componentDisabled -{ -public: - gspathCV(std::string const &conf) : componentDisabled(conf) {} -}; - -class colvar::gzpathCV - : public colvar::componentDisabled -{ -public: - gzpathCV(std::string const &conf) : componentDisabled(conf) {} -}; - -class colvar::aspathCV - : public colvar::componentDisabled -{ -public: - aspathCV(std::string const &conf) : componentDisabled(conf) {} -}; - -class colvar::azpathCV - : public colvar::componentDisabled -{ -public: - azpathCV(std::string const &conf) : componentDisabled(conf) {} -}; - -class colvar::neuralNetwork - : public colvar::componentDisabled -{ -public: - neuralNetwork(std::string const &conf) : componentDisabled(conf) {} -}; - -#endif // C++11 checking - // \brief Colvar component: total value of a scalar map // (usually implemented as a grid by the simulation engine) @@ -1844,7 +1541,6 @@ class colvar::map_total public: map_total(); - map_total(std::string const &conf); virtual ~map_total() {} virtual int init(std::string const &conf); virtual void calc_value(); @@ -1857,13 +1553,13 @@ protected: std::string volmap_name; /// Numeric identifier of the map object (as used by the simulation engine) - int volmap_id; + int volmap_id = -1; /// Index of the map objet in the proxy arrays - int volmap_index; + int volmap_index = -1; /// Group of atoms selected internally (optional) - cvm::atom_group *atoms; + cvm::atom_group *atoms = nullptr; /// Weights assigned to each atom (default: uniform weights) std::vector atom_weights; @@ -1871,36 +1567,4 @@ protected: -// metrics functions for cvc implementations - -// simple definitions of the distance functions; these are useful only -// for optimization (the type check performed in the default -// colvarcomp functions is skipped) - -// definitions assuming the scalar type - -#define simple_scalar_dist_functions(TYPE) \ - \ - \ - cvm::real colvar::TYPE::dist2(colvarvalue const &x1, \ - colvarvalue const &x2) const \ - { \ - return (x1.real_value - x2.real_value)*(x1.real_value - x2.real_value); \ - } \ - \ - \ - colvarvalue colvar::TYPE::dist2_lgrad(colvarvalue const &x1, \ - colvarvalue const &x2) const \ - { \ - return 2.0 * (x1.real_value - x2.real_value); \ - } \ - \ - \ - colvarvalue colvar::TYPE::dist2_rgrad(colvarvalue const &x1, \ - colvarvalue const &x2) const \ - { \ - return this->dist2_lgrad(x2, x1); \ - } \ - - #endif diff --git a/lib/colvars/colvarcomp_alchlambda.cpp b/lib/colvars/colvarcomp_alchlambda.cpp index 9f18bec776..a175ea43e8 100644 --- a/lib/colvars/colvarcomp_alchlambda.cpp +++ b/lib/colvars/colvarcomp_alchlambda.cpp @@ -12,13 +12,11 @@ #include "colvarmodule.h" #include "colvarvalue.h" -#include "colvarparse.h" #include "colvar.h" #include "colvarcomp.h" -colvar::alch_lambda::alch_lambda(std::string const &conf) - : cvc(conf) +colvar::alch_lambda::alch_lambda() { set_function_type("alchLambda"); @@ -56,12 +54,9 @@ void colvar::alch_lambda::apply_force(colvarvalue const & /* force */) cvm::proxy->set_alch_lambda(x.real_value); } -simple_scalar_dist_functions(alch_lambda) - -colvar::alch_Flambda::alch_Flambda(std::string const &conf) - : cvc(conf) +colvar::alch_Flambda::alch_Flambda() { set_function_type("alch_Flambda"); @@ -103,4 +98,3 @@ void colvar::alch_Flambda::apply_force(colvarvalue const &force) cvm::proxy->indirect_lambda_biasing_force += d2E_dlambda2 * f; } -simple_scalar_dist_functions(alch_Flambda) diff --git a/lib/colvars/colvarcomp_angles.cpp b/lib/colvars/colvarcomp_angles.cpp index d3f1bfd9aa..56894e9f5c 100644 --- a/lib/colvars/colvarcomp_angles.cpp +++ b/lib/colvars/colvarcomp_angles.cpp @@ -12,8 +12,7 @@ #include "colvarcomp.h" -colvar::angle::angle(std::string const &conf) - : cvc(conf) +colvar::angle::angle() { set_function_type("angle"); init_as_angle(); @@ -21,26 +20,25 @@ colvar::angle::angle(std::string const &conf) provide(f_cvc_inv_gradient); provide(f_cvc_Jacobian); enable(f_cvc_com_based); +} + + +int colvar::angle::init(std::string const &conf) +{ + int error_code = cvc::init(conf); group1 = parse_group(conf, "group1"); group2 = parse_group(conf, "group2"); group3 = parse_group(conf, "group3"); - init_total_force_params(conf); + error_code |= init_total_force_params(conf); + + return error_code; } -colvar::angle::angle(cvm::atom const &a1, - cvm::atom const &a2, - cvm::atom const &a3) +colvar::angle::angle(cvm::atom const &a1, cvm::atom const &a2, cvm::atom const &a3) : angle() { - set_function_type("angle"); - init_as_angle(); - - provide(f_cvc_inv_gradient); - provide(f_cvc_Jacobian); - enable(f_cvc_com_based); - group1 = new cvm::atom_group(std::vector(1, a1)); group2 = new cvm::atom_group(std::vector(1, a2)); group3 = new cvm::atom_group(std::vector(1, a3)); @@ -120,52 +118,6 @@ void colvar::angle::calc_Jacobian_derivative() } -void colvar::angle::apply_force(colvarvalue const &force) -{ - if (!group1->noforce) - group1->apply_colvar_force(force.real_value); - - if (!group2->noforce) - group2->apply_colvar_force(force.real_value); - - if (!group3->noforce) - group3->apply_colvar_force(force.real_value); -} - - -simple_scalar_dist_functions(angle) - - - -colvar::dipole_angle::dipole_angle(std::string const &conf) - : cvc(conf) -{ - set_function_type("dipoleAngle"); - init_as_angle(); - - group1 = parse_group(conf, "group1"); - group2 = parse_group(conf, "group2"); - group3 = parse_group(conf, "group3"); - - init_total_force_params(conf); -} - - -colvar::dipole_angle::dipole_angle(cvm::atom const &a1, - cvm::atom const &a2, - cvm::atom const &a3) -{ - set_function_type("dipoleAngle"); - init_as_angle(); - - group1 = new cvm::atom_group(std::vector(1, a1)); - group2 = new cvm::atom_group(std::vector(1, a2)); - group3 = new cvm::atom_group(std::vector(1, a3)); - register_atom_group(group1); - register_atom_group(group2); - register_atom_group(group3); -} - colvar::dipole_angle::dipole_angle() { @@ -174,6 +126,19 @@ colvar::dipole_angle::dipole_angle() } +int colvar::dipole_angle::init(std::string const &conf) +{ + int error_code = cvc::init(conf); + + group1 = parse_group(conf, "group1"); + group2 = parse_group(conf, "group2"); + group3 = parse_group(conf, "group3"); + + error_code |= init_total_force_params(conf); + return error_code; +} + + void colvar::dipole_angle::calc_value() { cvm::atom_pos const g1_pos = group1->center_of_mass(); @@ -229,52 +194,35 @@ void colvar::dipole_angle::calc_gradients() } -void colvar::dipole_angle::apply_force(colvarvalue const &force) -{ - if (!group1->noforce) - group1->apply_colvar_force(force.real_value); - if (!group2->noforce) - group2->apply_colvar_force(force.real_value); - - if (!group3->noforce) - group3->apply_colvar_force(force.real_value); -} - - -simple_scalar_dist_functions(dipole_angle) - - - -colvar::dihedral::dihedral(std::string const &conf) - : cvc(conf) +colvar::dihedral::dihedral() { set_function_type("dihedral"); init_as_periodic_angle(); provide(f_cvc_inv_gradient); provide(f_cvc_Jacobian); enable(f_cvc_com_based); +} + + +int colvar::dihedral::init(std::string const &conf) +{ + int error_code = cvc::init(conf); group1 = parse_group(conf, "group1"); group2 = parse_group(conf, "group2"); group3 = parse_group(conf, "group3"); group4 = parse_group(conf, "group4"); - init_total_force_params(conf); + error_code |= init_total_force_params(conf); + return error_code; } -colvar::dihedral::dihedral(cvm::atom const &a1, - cvm::atom const &a2, - cvm::atom const &a3, +colvar::dihedral::dihedral(cvm::atom const &a1, cvm::atom const &a2, cvm::atom const &a3, cvm::atom const &a4) + : dihedral() { - set_function_type("dihedral"); - init_as_periodic_angle(); - provide(f_cvc_inv_gradient); - provide(f_cvc_Jacobian); - enable(f_cvc_com_based); - b_1site_force = false; group1 = new cvm::atom_group(std::vector(1, a1)); @@ -288,16 +236,6 @@ colvar::dihedral::dihedral(cvm::atom const &a1, } -colvar::dihedral::dihedral() -{ - set_function_type("dihedral"); - init_as_periodic_angle(); - enable(f_cvc_periodic); - provide(f_cvc_inv_gradient); - provide(f_cvc_Jacobian); -} - - void colvar::dihedral::calc_value() { cvm::atom_pos const g1_pos = group1->center_of_mass(); @@ -323,7 +261,7 @@ void colvar::dihedral::calc_value() cvm::real const sin_phi = n1 * r34 * r23.norm(); x.real_value = (180.0/PI) * cvm::atan2(sin_phi, cos_phi); - this->wrap(x); + wrap(x); } @@ -349,7 +287,7 @@ void colvar::dihedral::calc_gradients() A *= rA; cvm::rvector const dcosdA = rA*(cos_phi*A-B); cvm::rvector const dcosdB = rB*(cos_phi*B-A); - rA = 1.0; + // rA = 1.0; cvm::real const K = (1.0/sin_phi) * (180.0/PI); @@ -363,7 +301,7 @@ void colvar::dihedral::calc_gradients() C *= rC; cvm::rvector const dsindC = rC*(sin_phi*C-B); cvm::rvector const dsindB = rB*(sin_phi*B-C); - rC = 1.0; + // rC = 1.0; cvm::real const K = (-1.0/cos_phi) * (180.0/PI); @@ -439,81 +377,22 @@ void colvar::dihedral::calc_Jacobian_derivative() } -void colvar::dihedral::apply_force(colvarvalue const &force) -{ - if (!group1->noforce) - group1->apply_colvar_force(force.real_value); - - if (!group2->noforce) - group2->apply_colvar_force(force.real_value); - - if (!group3->noforce) - group3->apply_colvar_force(force.real_value); - - if (!group4->noforce) - group4->apply_colvar_force(force.real_value); -} - - -// metrics functions for cvc implementations with a periodicity - -cvm::real colvar::dihedral::dist2(colvarvalue const &x1, - colvarvalue const &x2) const -{ - cvm::real diff = x1.real_value - x2.real_value; - diff = (diff < -180.0 ? diff + 360.0 : (diff > 180.0 ? diff - 360.0 : diff)); - return diff * diff; -} - - -colvarvalue colvar::dihedral::dist2_lgrad(colvarvalue const &x1, - colvarvalue const &x2) const -{ - cvm::real diff = x1.real_value - x2.real_value; - diff = (diff < -180.0 ? diff + 360.0 : (diff > 180.0 ? diff - 360.0 : diff)); - return 2.0 * diff; -} - - -colvarvalue colvar::dihedral::dist2_rgrad(colvarvalue const &x1, - colvarvalue const &x2) const -{ - cvm::real diff = x1.real_value - x2.real_value; - diff = (diff < -180.0 ? diff + 360.0 : (diff > 180.0 ? diff - 360.0 : diff)); - return (-2.0) * diff; -} - - -void colvar::dihedral::wrap(colvarvalue &x_unwrapped) const -{ - if ((x_unwrapped.real_value - wrap_center) >= 180.0) { - x_unwrapped.real_value -= 360.0; - return; - } - - if ((x_unwrapped.real_value - wrap_center) < -180.0) { - x_unwrapped.real_value += 360.0; - return; - } -} - - -colvar::polar_theta::polar_theta(std::string const &conf) - : cvc(conf) -{ - set_function_type("polarTheta"); - enable(f_cvc_com_based); - - atoms = parse_group(conf, "atoms"); - init_total_force_params(conf); - x.type(colvarvalue::type_scalar); -} - colvar::polar_theta::polar_theta() { + r = theta = phi = 0.0; set_function_type("polarTheta"); - x.type(colvarvalue::type_scalar); + enable(f_cvc_com_based); + init_as_angle(); +} + + +int colvar::polar_theta::init(std::string const &conf) +{ + int error_code = cvc::init(conf); + atoms = parse_group(conf, "atoms"); + error_code |= init_total_force_params(conf); + return error_code; } @@ -540,35 +419,25 @@ void colvar::polar_theta::calc_gradients() } -void colvar::polar_theta::apply_force(colvarvalue const &force) -{ - if (!atoms->noforce) - atoms->apply_colvar_force(force.real_value); -} - - -simple_scalar_dist_functions(polar_theta) - - -colvar::polar_phi::polar_phi(std::string const &conf) - : cvc(conf) -{ - set_function_type("polarPhi"); - init_as_periodic_angle(); - enable(f_cvc_com_based); - - atoms = parse_group(conf, "atoms"); - init_total_force_params(conf); -} - colvar::polar_phi::polar_phi() { + r = theta = phi = 0.0; set_function_type("polarPhi"); + enable(f_cvc_com_based); init_as_periodic_angle(); } +int colvar::polar_phi::init(std::string const &conf) +{ + int error_code = cvc::init(conf); + atoms = parse_group(conf, "atoms"); + error_code |= init_total_force_params(conf); + return error_code; +} + + void colvar::polar_phi::calc_value() { cvm::rvector pos = atoms->center_of_mass(); @@ -587,55 +456,3 @@ void colvar::polar_phi::calc_gradients() (180.0/PI) * cvm::cos(phi) / (r*cvm::sin(theta)), 0.)); } - - -void colvar::polar_phi::apply_force(colvarvalue const &force) -{ - if (!atoms->noforce) - atoms->apply_colvar_force(force.real_value); -} - - -// Same as dihedral, for polar_phi - -cvm::real colvar::polar_phi::dist2(colvarvalue const &x1, - colvarvalue const &x2) const -{ - cvm::real diff = x1.real_value - x2.real_value; - diff = (diff < -180.0 ? diff + 360.0 : (diff > 180.0 ? diff - 360.0 : diff)); - return diff * diff; -} - - -colvarvalue colvar::polar_phi::dist2_lgrad(colvarvalue const &x1, - colvarvalue const &x2) const -{ - cvm::real diff = x1.real_value - x2.real_value; - diff = (diff < -180.0 ? diff + 360.0 : (diff > 180.0 ? diff - 360.0 : diff)); - return 2.0 * diff; -} - - -colvarvalue colvar::polar_phi::dist2_rgrad(colvarvalue const &x1, - colvarvalue const &x2) const -{ - cvm::real diff = x1.real_value - x2.real_value; - diff = (diff < -180.0 ? diff + 360.0 : (diff > 180.0 ? diff - 360.0 : diff)); - return (-2.0) * diff; -} - - -void colvar::polar_phi::wrap(colvarvalue &x_unwrapped) const -{ - if ((x_unwrapped.real_value - wrap_center) >= 180.0) { - x_unwrapped.real_value -= 360.0; - return; - } - - if ((x_unwrapped.real_value - wrap_center) < -180.0) { - x_unwrapped.real_value += 360.0; - return; - } - - return; -} diff --git a/lib/colvars/colvarcomp_apath.cpp b/lib/colvars/colvarcomp_apath.cpp index ab759e9dea..9e8256957d 100644 --- a/lib/colvars/colvarcomp_apath.cpp +++ b/lib/colvars/colvarcomp_apath.cpp @@ -1,78 +1,312 @@ -#if (__cplusplus >= 201103L) +// -*- c++ -*- + +// This file is part of the Collective Variables module (Colvars). +// The original version of Colvars and its updates are located at: +// https://github.com/Colvars/colvars +// Please update all Colvars source files before making any changes. +// If you wish to distribute your changes, please submit them to the +// Colvars repository at GitHub. -#include #include #include -#include +#include #include +#include -#include "colvarmodule.h" #include "colvarvalue.h" -#include "colvarparse.h" #include "colvar.h" #include "colvarcomp.h" +#include "colvar_arithmeticpath.h" -colvar::aspathCV::aspathCV(std::string const &conf): CVBasedPath(conf) { + +struct ArithmeticPathImpl: public ArithmeticPathCV::ArithmeticPathBase { + std::vector> frame_element_distances; + std::vector> dsdx; + std::vector> dzdx; + template + void updateCartesianDistanceToReferenceFrames(T* obj) { + for (size_t i_frame = 0; i_frame < obj->reference_frames.size(); ++i_frame) { + for (size_t i_atom = 0; i_atom < obj->atoms->size(); ++i_atom) { + frame_element_distances[i_frame][i_atom] = (*(obj->comp_atoms[i_frame]))[i_atom].pos - obj->reference_frames[i_frame][i_atom]; + } + } + } + template + void updateCVDistanceToReferenceFrames(T* obj) { + for (size_t i_cv = 0; i_cv < obj->cv.size(); ++i_cv) { + obj->cv[i_cv]->calc_value(); + } + for (size_t i_frame = 0; i_frame < obj->ref_cv.size(); ++i_frame) { + for (size_t i_cv = 0; i_cv < obj->cv.size(); ++i_cv) { + colvarvalue ref_cv_value(obj->ref_cv[i_frame][i_cv]); + colvarvalue current_cv_value(obj->cv[i_cv]->value()); + if (current_cv_value.type() == colvarvalue::type_scalar) { + frame_element_distances[i_frame][i_cv] = 0.5 * obj->cv[i_cv]->dist2_lgrad(obj->cv[i_cv]->sup_coeff * (cvm::pow(current_cv_value.real_value, obj->cv[i_cv]->sup_np)), ref_cv_value.real_value); + } else { + frame_element_distances[i_frame][i_cv] = 0.5 * obj->cv[i_cv]->dist2_lgrad(obj->cv[i_cv]->sup_coeff * current_cv_value, ref_cv_value); + } + } + } + } + ArithmeticPathImpl(size_t p_num_elements, size_t p_total_frames, cvm::real p_lambda, const std::vector& p_weights) { + ArithmeticPathCV::ArithmeticPathBase::initialize(p_num_elements, p_total_frames, p_lambda, p_weights); + frame_element_distances.resize(p_total_frames, std::vector(p_num_elements, colvarvalue(colvarvalue::Type::type_notset))); + dsdx.resize(p_total_frames, std::vector(p_num_elements, colvarvalue(colvarvalue::Type::type_notset))); + dzdx.resize(p_total_frames, std::vector(p_num_elements, colvarvalue(colvarvalue::Type::type_notset))); + } + cvm::real get_lambda() const {return lambda;} + cvm::real compute_s() { + cvm::real s; + computeValue(frame_element_distances, &s, nullptr); + return s; + } + cvm::real compute_z() { + cvm::real z; + computeValue(frame_element_distances, nullptr, &z); + return z; + } + void compute_s_derivatives() { + computeDerivatives(frame_element_distances, &dsdx, nullptr); + } + void compute_z_derivatives() { + computeDerivatives(frame_element_distances, nullptr, &dzdx); + } + // for debug gradients of implicit sub CVs + template + colvarvalue compute_s_analytical_derivative_ij(size_t i, size_t j, cvm::real eps, T* obj) const { + ArithmeticPathImpl tmp_left(*this), tmp_right(*this); + const size_t value_size = frame_element_distances[i][j].size(); + colvarvalue result(frame_element_distances[i][j].type()); + colvarvalue ref_cv_value(obj->ref_cv[i][j]); + for (size_t k = 0; k < value_size; ++k) { + // get the current CV value + colvarvalue current_cv_value(obj->cv[j]->value()); + // save the old values in frame element distance matrices + const auto saved_left = tmp_left.frame_element_distances[i][j][k]; + const auto saved_right = tmp_right.frame_element_distances[i][j][k]; + // update frame element distance matrices + if (current_cv_value.type() == colvarvalue::type_scalar) { + tmp_left.frame_element_distances[i][j] = 0.5 * obj->cv[j]->dist2_lgrad(obj->cv[j]->sup_coeff * (cvm::pow(current_cv_value.real_value - eps, obj->cv[j]->sup_np)), ref_cv_value.real_value); + tmp_right.frame_element_distances[i][j] = 0.5 * obj->cv[j]->dist2_lgrad(obj->cv[j]->sup_coeff * (cvm::pow(current_cv_value.real_value + eps, obj->cv[j]->sup_np)), ref_cv_value.real_value); + } else { + current_cv_value[k] -= eps; + tmp_left.frame_element_distances[i][j] = 0.5 * obj->cv[j]->dist2_lgrad(obj->cv[j]->sup_coeff * current_cv_value, ref_cv_value); + current_cv_value[k] += eps + eps; + tmp_right.frame_element_distances[i][j] = 0.5 * obj->cv[j]->dist2_lgrad(obj->cv[j]->sup_coeff * current_cv_value, ref_cv_value); + } + const cvm::real s_left = tmp_left.compute_s(); + const cvm::real s_right = tmp_right.compute_s(); + result[k] = (s_right - s_left) / (2.0 * eps); + tmp_left.frame_element_distances[i][j][k] = saved_left; + tmp_right.frame_element_distances[i][j][k] = saved_right; + } + return result; + } + template + colvarvalue compute_z_analytical_derivative_ij(size_t i, size_t j, cvm::real eps, T* obj) const { + ArithmeticPathImpl tmp_left(*this), tmp_right(*this); + const size_t value_size = frame_element_distances[i][j].size(); + colvarvalue result(frame_element_distances[i][j].type()); + colvarvalue ref_cv_value(obj->ref_cv[i][j]); + for (size_t k = 0; k < value_size; ++k) { + // get the current CV value + colvarvalue current_cv_value(obj->cv[j]->value()); + // save the old values in frame element distance matrices + const auto saved_left = tmp_left.frame_element_distances[i][j][k]; + const auto saved_right = tmp_right.frame_element_distances[i][j][k]; + // update frame element distance matrices + if (current_cv_value.type() == colvarvalue::type_scalar) { + tmp_left.frame_element_distances[i][j] = 0.5 * obj->cv[j]->dist2_lgrad(obj->cv[j]->sup_coeff * (cvm::pow(current_cv_value.real_value - eps, obj->cv[j]->sup_np)), ref_cv_value.real_value); + tmp_right.frame_element_distances[i][j] = 0.5 * obj->cv[j]->dist2_lgrad(obj->cv[j]->sup_coeff * (cvm::pow(current_cv_value.real_value + eps, obj->cv[j]->sup_np)), ref_cv_value.real_value); + } else { + current_cv_value[k] -= eps; + tmp_left.frame_element_distances[i][j] = 0.5 * obj->cv[j]->dist2_lgrad(obj->cv[j]->sup_coeff * current_cv_value, ref_cv_value); + current_cv_value[k] += eps + eps; + tmp_right.frame_element_distances[i][j] = 0.5 * obj->cv[j]->dist2_lgrad(obj->cv[j]->sup_coeff * current_cv_value, ref_cv_value); + } + const cvm::real z_left = tmp_left.compute_z(); + const cvm::real z_right = tmp_right.compute_z(); + result[k] = (z_right - z_left) / (2.0 * eps); + tmp_left.frame_element_distances[i][j][k] = saved_left; + tmp_right.frame_element_distances[i][j][k] = saved_right; + } + return result; + } +}; + +colvar::aspath::aspath() +{ + set_function_type("aspath"); + x.type(colvarvalue::type_scalar); +} + + +int colvar::aspath::init(std::string const &conf) +{ + int error_code = CartesianBasedPath::init(conf); + if (error_code != COLVARS_OK) return error_code; + cvm::log(std::string("Total number of frames: ") + cvm::to_str(total_reference_frames) + std::string("\n")); + cvm::real p_lambda; + get_keyval(conf, "lambda", p_lambda, -1.0); + const size_t num_atoms = atoms->size(); + std::vector p_weights(num_atoms, std::sqrt(1.0 / num_atoms)); + // ArithmeticPathCV::ArithmeticPathBase::initialize(num_atoms, total_reference_frames, p_lambda, reference_frames[0], p_weights); + if (impl_) impl_.reset(); + impl_ = std::unique_ptr(new ArithmeticPathImpl(num_atoms, total_reference_frames, p_lambda, p_weights)); + cvm::log(std::string("Lambda is ") + cvm::to_str(impl_->get_lambda()) + std::string("\n")); + return error_code; +} + +colvar::aspath::~aspath() {} + +void colvar::aspath::calc_value() { + if (impl_->get_lambda() < 0) { + // this implies that the user may not set a valid lambda value + // so recompute it by the suggested value in Parrinello's paper + cvm::log("A non-positive value of lambda is detected, which implies that it may not set in the configuration.\n"); + cvm::log("This component (aspath) will recompute a value for lambda following the suggestion in the origin paper.\n"); + std::vector rmsd_between_refs(total_reference_frames - 1, 0.0); + computeDistanceBetweenReferenceFrames(rmsd_between_refs); + impl_->reComputeLambda(rmsd_between_refs); + cvm::log("Ok, the value of lambda is updated to " + cvm::to_str(impl_->get_lambda())); + } + impl_->updateCartesianDistanceToReferenceFrames(this); + x = impl_->compute_s(); +} + +void colvar::aspath::calc_gradients() { + impl_->compute_s_derivatives(); + for (size_t i_frame = 0; i_frame < reference_frames.size(); ++i_frame) { + for (size_t i_atom = 0; i_atom < atoms->size(); ++i_atom) { + (*(comp_atoms[i_frame]))[i_atom].grad += impl_->dsdx[i_frame][i_atom]; + } + } +} + +void colvar::aspath::apply_force(colvarvalue const &force) { + cvm::real const &F = force.real_value; + for (size_t i_frame = 0; i_frame < reference_frames.size(); ++i_frame) { + (*(comp_atoms[i_frame])).apply_colvar_force(F); + } +} + +colvar::azpath::azpath() +{ + set_function_type("azpath"); + x.type(colvarvalue::type_scalar); +} + +int colvar::azpath::init(std::string const &conf) +{ + int error_code = CartesianBasedPath::init(conf); + if (error_code != COLVARS_OK) return error_code; + cvm::log(std::string("Total number of frames: ") + cvm::to_str(total_reference_frames) + std::string("\n")); + x.type(colvarvalue::type_scalar); + cvm::real p_lambda; + get_keyval(conf, "lambda", p_lambda, -1.0); + const size_t num_atoms = atoms->size(); + std::vector p_weights(num_atoms, std::sqrt(1.0 / num_atoms)); + if (impl_) impl_.reset(); + impl_ = std::unique_ptr(new ArithmeticPathImpl(num_atoms, total_reference_frames, p_lambda, p_weights)); + cvm::log(std::string("Lambda is ") + cvm::to_str(impl_->get_lambda()) + std::string("\n")); + return error_code; +} + +colvar::azpath::~azpath() {} + +void colvar::azpath::calc_value() { + if (impl_->get_lambda() < 0) { + // this implies that the user may not set a valid lambda value + // so recompute it by the suggested value in Parrinello's paper + cvm::log("A non-positive value of lambda is detected, which implies that it may not set in the configuration.\n"); + cvm::log("This component (azpath) will recompute a value for lambda following the suggestion in the origin paper.\n"); + std::vector rmsd_between_refs(total_reference_frames - 1, 0.0); + computeDistanceBetweenReferenceFrames(rmsd_between_refs); + impl_->reComputeLambda(rmsd_between_refs); + cvm::log("Ok, the value of lambda is updated to " + cvm::to_str(impl_->get_lambda())); + } + impl_->updateCartesianDistanceToReferenceFrames(this); + x = impl_->compute_z(); +} + +void colvar::azpath::calc_gradients() { + impl_->compute_z_derivatives(); + for (size_t i_frame = 0; i_frame < reference_frames.size(); ++i_frame) { + for (size_t i_atom = 0; i_atom < atoms->size(); ++i_atom) { + (*(comp_atoms[i_frame]))[i_atom].grad += impl_->dzdx[i_frame][i_atom]; + } + } +} + +void colvar::azpath::apply_force(colvarvalue const &force) { + cvm::real const &F = force.real_value; + for (size_t i_frame = 0; i_frame < reference_frames.size(); ++i_frame) { + (*(comp_atoms[i_frame])).apply_colvar_force(F); + } +} + +colvar::aspathCV::aspathCV() +{ set_function_type("aspathCV"); + x.type(colvarvalue::type_scalar); +} + +int colvar::aspathCV::init(std::string const &conf) +{ + int error_code = CVBasedPath::init(conf); + if (error_code != COLVARS_OK) return error_code; cvm::log(std::string("Total number of frames: ") + cvm::to_str(total_reference_frames) + std::string("\n")); std::vector p_weights(cv.size(), 1.0); get_keyval(conf, "weights", p_weights, std::vector(cv.size(), 1.0)); - x.type(colvarvalue::type_scalar); use_explicit_gradients = true; cvm::real p_lambda; get_keyval(conf, "lambda", p_lambda, -1.0); - ArithmeticPathCV::ArithmeticPathBase::initialize(cv.size(), total_reference_frames, p_lambda, ref_cv[0], p_weights); - cvm::log(std::string("Lambda is ") + cvm::to_str(lambda) + std::string("\n")); + if (impl_) impl_.reset(); + impl_ = std::unique_ptr(new ArithmeticPathImpl(cv.size(), total_reference_frames, p_lambda, p_weights)); + cvm::log(std::string("Lambda is ") + cvm::to_str(impl_->get_lambda()) + std::string("\n")); for (size_t i_cv = 0; i_cv < cv.size(); ++i_cv) { if (!cv[i_cv]->is_enabled(f_cvc_explicit_gradient)) { use_explicit_gradients = false; } - cvm::log(std::string("The weight of CV ") + cvm::to_str(i_cv) + std::string(" is ") + cvm::to_str(weights[i_cv]) + std::string("\n")); + cvm::log(std::string("The weight of CV ") + cvm::to_str(i_cv) + std::string(" is ") + cvm::to_str(p_weights[i_cv]) + std::string("\n")); } + return error_code; } -void colvar::aspathCV::updateDistanceToReferenceFrames() { - for (size_t i_cv = 0; i_cv < cv.size(); ++i_cv) { - cv[i_cv]->calc_value(); - } - for (size_t i_frame = 0; i_frame < ref_cv.size(); ++i_frame) { - for (size_t i_cv = 0; i_cv < cv.size(); ++i_cv) { - colvarvalue ref_cv_value(ref_cv[i_frame][i_cv]); - colvarvalue current_cv_value(cv[i_cv]->value()); - if (current_cv_value.type() == colvarvalue::type_scalar) { - frame_element_distances[i_frame][i_cv] = 0.5 * cv[i_cv]->dist2_lgrad(cv[i_cv]->sup_coeff * (cvm::pow(current_cv_value.real_value, cv[i_cv]->sup_np)), ref_cv_value.real_value); - } else { - frame_element_distances[i_frame][i_cv] = 0.5 * cv[i_cv]->dist2_lgrad(cv[i_cv]->sup_coeff * current_cv_value, ref_cv_value); - } - } - } -} +colvar::aspathCV::~aspathCV() {} void colvar::aspathCV::calc_value() { - if (lambda < 0) { + if (impl_->get_lambda() < 0) { // this implies that the user may not set a valid lambda value // so recompute it by the suggested value in Parrinello's paper cvm::log("A non-positive value of lambda is detected, which implies that it may not set in the configuration.\n"); cvm::log("This component (aspathCV) will recompute a value for lambda following the suggestion in the origin paper.\n"); std::vector rmsd_between_refs(total_reference_frames - 1, 0.0); computeDistanceBetweenReferenceFrames(rmsd_between_refs); - reComputeLambda(rmsd_between_refs); - cvm::log("Ok, the value of lambda is updated to " + cvm::to_str(lambda)); + impl_->reComputeLambda(rmsd_between_refs); + cvm::log("Ok, the value of lambda is updated to " + cvm::to_str(impl_->get_lambda())); } - computeValue(); - x = s; + impl_->updateCVDistanceToReferenceFrames(this); + x = impl_->compute_s(); } void colvar::aspathCV::calc_gradients() { - computeDerivatives(); + impl_->compute_s_derivatives(); for (size_t i_cv = 0; i_cv < cv.size(); ++i_cv) { cv[i_cv]->calc_gradients(); if (cv[i_cv]->is_enabled(f_cvc_explicit_gradient)) { cvm::real factor_polynomial = getPolynomialFactorOfCVGradient(i_cv); + // compute the gradient (grad) with respect to the i-th CV + colvarvalue grad(cv[i_cv]->value().type()); + // sum up derivatives with respect to all frames + for (size_t m_frame = 0; m_frame < impl_->dsdx.size(); ++m_frame) { + // dsdx is the derivative of s with respect to the m-th frame + grad += impl_->dsdx[m_frame][i_cv]; + } for (size_t j_elem = 0; j_elem < cv[i_cv]->value().size(); ++j_elem) { for (size_t k_ag = 0 ; k_ag < cv[i_cv]->atom_groups.size(); ++k_ag) { for (size_t l_atom = 0; l_atom < (cv[i_cv]->atom_groups)[k_ag]->size(); ++l_atom) { - (*(cv[i_cv]->atom_groups)[k_ag])[l_atom].grad = dsdx[i_cv][j_elem] * factor_polynomial * (*(cv[i_cv]->atom_groups)[k_ag])[l_atom].grad; + (*(cv[i_cv]->atom_groups)[k_ag])[l_atom].grad = grad[j_elem] * factor_polynomial * (*(cv[i_cv]->atom_groups)[k_ag])[l_atom].grad; } } } @@ -88,97 +322,137 @@ void colvar::aspathCV::apply_force(colvarvalue const &force) { } } else { cvm::real factor_polynomial = getPolynomialFactorOfCVGradient(i_cv); - colvarvalue cv_force = dsdx[i_cv] * force.real_value * factor_polynomial; - cv[i_cv]->apply_force(cv_force); - } - } -} - -colvar::aspathCV::~aspathCV() {} - -colvar::azpathCV::azpathCV(std::string const &conf): CVBasedPath(conf) { - set_function_type("azpathCV"); - cvm::log(std::string("Total number of frames: ") + cvm::to_str(total_reference_frames) + std::string("\n")); - std::vector p_weights(cv.size(), 1.0); - get_keyval(conf, "weights", p_weights, std::vector(cv.size(), 1.0)); - x.type(colvarvalue::type_scalar); - use_explicit_gradients = true; - cvm::real p_lambda; - get_keyval(conf, "lambda", p_lambda, -1.0); - ArithmeticPathCV::ArithmeticPathBase::initialize(cv.size(), total_reference_frames, p_lambda, ref_cv[0], p_weights); - cvm::log(std::string("Lambda is ") + cvm::to_str(lambda) + std::string("\n")); - for (size_t i_cv = 0; i_cv < cv.size(); ++i_cv) { - if (!cv[i_cv]->is_enabled(f_cvc_explicit_gradient)) { - use_explicit_gradients = false; - } - cvm::log(std::string("The weight of CV ") + cvm::to_str(i_cv) + std::string(" is ") + cvm::to_str(weights[i_cv]) + std::string("\n")); - } -} - -void colvar::azpathCV::updateDistanceToReferenceFrames() { - for (size_t i_cv = 0; i_cv < cv.size(); ++i_cv) { - cv[i_cv]->calc_value(); - } - for (size_t i_frame = 0; i_frame < ref_cv.size(); ++i_frame) { - for (size_t i_cv = 0; i_cv < cv.size(); ++i_cv) { - colvarvalue ref_cv_value(ref_cv[i_frame][i_cv]); - colvarvalue current_cv_value(cv[i_cv]->value()); - if (current_cv_value.type() == colvarvalue::type_scalar) { - frame_element_distances[i_frame][i_cv] = 0.5 * cv[i_cv]->dist2_lgrad(cv[i_cv]->sup_coeff * (cvm::pow(current_cv_value.real_value, cv[i_cv]->sup_np)), ref_cv_value.real_value); - } else { - frame_element_distances[i_frame][i_cv] = 0.5 * cv[i_cv]->dist2_lgrad(cv[i_cv]->sup_coeff * current_cv_value, ref_cv_value); + // compute the gradient (grad) with respect to the i-th CV + colvarvalue grad(cv[i_cv]->value().type()); + for (size_t m_frame = 0; m_frame < impl_->dsdx.size(); ++m_frame) { + // dsdx is the derivative of s with respect to the m-th frame + grad += impl_->dsdx[m_frame][i_cv]; + } + grad *= factor_polynomial; + cv[i_cv]->apply_force(force.real_value * grad); + // try my best to debug gradients even if the sub-CVs do not have explicit gradients + if (is_enabled(f_cvc_debug_gradient)) { + cvm::log("Debugging gradients for " + description + + " with respect to sub-CV " + cv[i_cv]->description + + ", which has no explicit gradient with respect to its own input(s)"); + colvarvalue analytical_grad(cv[i_cv]->value().type()); + for (size_t m_frame = 0; m_frame < impl_->dsdx.size(); ++m_frame) { + analytical_grad += impl_->compute_s_analytical_derivative_ij( + m_frame, i_cv, cvm::debug_gradients_step_size, this); + } + cvm::log("dx(actual) = "+cvm::to_str(analytical_grad, 21, 14)+"\n"); + cvm::log("dx(interp) = "+cvm::to_str(grad, 21, 14)+"\n"); + cvm::log("|dx(actual) - dx(interp)|/|dx(actual)| = "+ + cvm::to_str((analytical_grad - grad).norm() / + (analytical_grad).norm(), 12, 5)+"\n"); } } } } +colvar::azpathCV::azpathCV() +{ + set_function_type("azpathCV"); + x.type(colvarvalue::type_scalar); +} + +int colvar::azpathCV::init(std::string const &conf) +{ + int error_code = CVBasedPath::init(conf); + if (error_code != COLVARS_OK) return error_code; + cvm::log(std::string("Total number of frames: ") + cvm::to_str(total_reference_frames) + std::string("\n")); + std::vector p_weights(cv.size(), 1.0); + get_keyval(conf, "weights", p_weights, std::vector(cv.size(), 1.0)); + use_explicit_gradients = true; + cvm::real p_lambda; + get_keyval(conf, "lambda", p_lambda, -1.0); + if (impl_) impl_.reset(); + impl_ = std::unique_ptr(new ArithmeticPathImpl(cv.size(), total_reference_frames, p_lambda, p_weights)); + cvm::log(std::string("Lambda is ") + cvm::to_str(impl_->get_lambda()) + std::string("\n")); + for (size_t i_cv = 0; i_cv < cv.size(); ++i_cv) { + if (!cv[i_cv]->is_enabled(f_cvc_explicit_gradient)) { + use_explicit_gradients = false; + } + cvm::log(std::string("The weight of CV ") + cvm::to_str(i_cv) + std::string(" is ") + cvm::to_str(p_weights[i_cv]) + std::string("\n")); + } + return error_code; +} + void colvar::azpathCV::calc_value() { - if (lambda < 0) { + if (impl_->get_lambda() < 0) { // this implies that the user may not set a valid lambda value // so recompute it by the suggested value in Parrinello's paper cvm::log("A non-positive value of lambda is detected, which implies that it may not set in the configuration.\n"); cvm::log("This component (azpathCV) will recompute a value for lambda following the suggestion in the origin paper.\n"); std::vector rmsd_between_refs(total_reference_frames - 1, 0.0); computeDistanceBetweenReferenceFrames(rmsd_between_refs); - reComputeLambda(rmsd_between_refs); - cvm::log("Ok, the value of lambda is updated to " + cvm::to_str(lambda)); + impl_->reComputeLambda(rmsd_between_refs); + cvm::log("Ok, the value of lambda is updated to " + cvm::to_str(impl_->get_lambda())); } - computeValue(); - x = z; + impl_->updateCVDistanceToReferenceFrames(this); + x = impl_->compute_z(); } void colvar::azpathCV::calc_gradients() { - computeDerivatives(); + impl_->compute_z_derivatives(); for (size_t i_cv = 0; i_cv < cv.size(); ++i_cv) { cv[i_cv]->calc_gradients(); if (cv[i_cv]->is_enabled(f_cvc_explicit_gradient)) { cvm::real factor_polynomial = getPolynomialFactorOfCVGradient(i_cv); + // compute the gradient (grad) with respect to the i-th CV + colvarvalue grad(cv[i_cv]->value().type()); + // sum up derivatives with respect to all frames + for (size_t m_frame = 0; m_frame < impl_->dzdx.size(); ++m_frame) { + // dzdx is the derivative of z with respect to the m-th frame + grad += impl_->dzdx[m_frame][i_cv]; + } for (size_t j_elem = 0; j_elem < cv[i_cv]->value().size(); ++j_elem) { for (size_t k_ag = 0 ; k_ag < cv[i_cv]->atom_groups.size(); ++k_ag) { for (size_t l_atom = 0; l_atom < (cv[i_cv]->atom_groups)[k_ag]->size(); ++l_atom) { - (*(cv[i_cv]->atom_groups)[k_ag])[l_atom].grad = dzdx[i_cv][j_elem] * factor_polynomial * (*(cv[i_cv]->atom_groups)[k_ag])[l_atom].grad; + (*(cv[i_cv]->atom_groups)[k_ag])[l_atom].grad = grad[j_elem] * factor_polynomial * (*(cv[i_cv]->atom_groups)[k_ag])[l_atom].grad; } } } - } } } void colvar::azpathCV::apply_force(colvarvalue const &force) { + // the PCV component itself is a scalar, so force should be scalar for (size_t i_cv = 0; i_cv < cv.size(); ++i_cv) { if (cv[i_cv]->is_enabled(f_cvc_explicit_gradient)) { for (size_t k_ag = 0 ; k_ag < cv[i_cv]->atom_groups.size(); ++k_ag) { (cv[i_cv]->atom_groups)[k_ag]->apply_colvar_force(force.real_value); } } else { - cvm::real factor_polynomial = getPolynomialFactorOfCVGradient(i_cv); - const colvarvalue cv_force = dzdx[i_cv] * force.real_value * factor_polynomial; - cv[i_cv]->apply_force(cv_force); + const cvm::real factor_polynomial = getPolynomialFactorOfCVGradient(i_cv); + // compute the gradient (grad) with respect to the i-th CV + colvarvalue grad(cv[i_cv]->value().type()); + for (size_t m_frame = 0; m_frame < impl_->dzdx.size(); ++m_frame) { + // dzdx is the derivative of z with respect to the m-th frame + grad += impl_->dzdx[m_frame][i_cv]; + } + grad *= factor_polynomial; + cv[i_cv]->apply_force(force.real_value * grad); + // try my best to debug gradients even if the sub-CVs do not have explicit gradients + if (is_enabled(f_cvc_debug_gradient)) { + cvm::log("Debugging gradients for " + description + + " with respect to sub-CV " + cv[i_cv]->description + + ", which has no explicit gradient with respect to its own input(s)"); + colvarvalue analytical_grad(cv[i_cv]->value().type()); + for (size_t m_frame = 0; m_frame < impl_->dzdx.size(); ++m_frame) { + analytical_grad += impl_->compute_z_analytical_derivative_ij( + m_frame, i_cv, cvm::debug_gradients_step_size, this); + } + cvm::log("dx(actual) = "+cvm::to_str(analytical_grad, 21, 14)+"\n"); + cvm::log("dx(interp) = "+cvm::to_str(grad, 21, 14)+"\n"); + cvm::log("|dx(actual) - dx(interp)|/|dx(actual)| = "+ + cvm::to_str((analytical_grad - grad).norm() / + (analytical_grad).norm(), 12, 5)+"\n"); + } } } } colvar::azpathCV::~azpathCV() {} -#endif diff --git a/lib/colvars/colvarcomp_combination.cpp b/lib/colvars/colvarcomp_combination.cpp index 64745b6472..01c7ffc320 100644 --- a/lib/colvars/colvarcomp_combination.cpp +++ b/lib/colvars/colvarcomp_combination.cpp @@ -1,4 +1,4 @@ -#if (__cplusplus >= 201103L) +// -*- c++ -*- // This file is part of the Collective Variables module (Colvars). // The original version of Colvars and its updates are located at: @@ -9,14 +9,26 @@ #include "colvarcomp.h" -colvar::linearCombination::linearCombination(std::string const &conf): cvc(conf) { + +colvar::linearCombination::linearCombination() +{ + set_function_type("linearCombination"); +} + + +int colvar::linearCombination::init(std::string const &conf) +{ + int error_code = cvc::init(conf); + if (error_code != COLVARS_OK) return error_code; + // Lookup all available sub-cvcs for (auto it_cv_map = colvar::get_global_cvc_map().begin(); it_cv_map != colvar::get_global_cvc_map().end(); ++it_cv_map) { if (key_lookup(conf, it_cv_map->first.c_str())) { std::vector sub_cvc_confs; get_key_string_multi_value(conf, it_cv_map->first.c_str(), sub_cvc_confs); for (auto it_sub_cvc_conf = sub_cvc_confs.begin(); it_sub_cvc_conf != sub_cvc_confs.end(); ++it_sub_cvc_conf) { - cv.push_back((it_cv_map->second)(*(it_sub_cvc_conf))); + cv.push_back((it_cv_map->second)()); + cv.back()->init(*(it_sub_cvc_conf)); } } } @@ -29,26 +41,11 @@ colvar::linearCombination::linearCombination(std::string const &conf): cvc(conf) } // Show useful error messages and prevent crashes if no sub CVC is found if (cv.size() == 0) { - cvm::error("Error: the CV " + name + - " expects one or more nesting components.\n"); - return; + return cvm::error("Error: the CV " + name + " expects one or more nesting components.\n", + COLVARS_INPUT_ERROR); } else { - // TODO: Maybe we can add an option to allow mixing scalar and vector types, - // but that's a bit complicated so we just require a consistent type - // of nesting CVs. x.type(cv[0]->value()); x.reset(); - for (size_t i_cv = 1; i_cv < cv.size(); ++i_cv) { - const auto type_i = cv[i_cv]->value().type(); - if (type_i != x.type()) { - cvm::error("Error: the type of sub-CVC " + cv[i_cv]->name + - " is " + colvarvalue::type_desc(type_i) + ", which is " - "different to the type of the first sub-CVC. Currently " - "only sub-CVCs of the same type are supported to be " - "nested.\n"); - return; - } - } } use_explicit_gradients = true; for (size_t i_cv = 0; i_cv < cv.size(); ++i_cv) { @@ -59,6 +56,7 @@ colvar::linearCombination::linearCombination(std::string const &conf): cvc(conf) if (!use_explicit_gradients) { disable(f_cvc_explicit_gradient); } + return error_code; } cvm::real colvar::linearCombination::getPolynomialFactorOfCVGradient(size_t i_cv) const { @@ -138,8 +136,42 @@ void colvar::linearCombination::apply_force(colvarvalue const &force) { } } -colvar::customColvar::customColvar(std::string const &conf): linearCombination(conf) { - use_custom_function = false; + +cvm::real colvar::linearCombination::dist2(colvarvalue const &x1, colvarvalue const &x2) const +{ + return x1.dist2(x2); +} + + +colvarvalue colvar::linearCombination::dist2_lgrad(colvarvalue const &x1, + colvarvalue const &x2) const +{ + return x1.dist2_grad(x2); +} + + +colvarvalue colvar::linearCombination::dist2_rgrad(colvarvalue const &x1, + colvarvalue const &x2) const +{ + return x2.dist2_grad(x1); +} + + +void colvar::linearCombination::wrap(colvarvalue & /* x_unwrapped */) const {} + + + +colvar::customColvar::customColvar() +{ + set_function_type("customColvar"); +} + + +int colvar::customColvar::init(std::string const &conf) +{ + int error_code = linearCombination::init(conf); + if (error_code != COLVARS_OK) return error_code; + // code swipe from colvar::init_custom_function std::string expr_in, expr; size_t pos = 0; // current position in config string @@ -160,7 +192,7 @@ colvar::customColvar::customColvar(std::string const &conf): linearCombination(c pexpr = Lepton::Parser::parse(expr); pexprs.push_back(pexpr); } catch (...) { - cvm::error("Error parsing expression \"" + expr + "\".\n", COLVARS_INPUT_ERROR); + return cvm::error("Error parsing expression \"" + expr + "\".\n", COLVARS_INPUT_ERROR); } try { value_evaluators.push_back(new Lepton::CompiledExpression(pexpr.createCompiledExpression())); @@ -178,7 +210,7 @@ colvar::customColvar::customColvar(std::string const &conf): linearCombination(c } } } catch (...) { - cvm::error("Error compiling expression \"" + expr + "\".\n", COLVARS_INPUT_ERROR); + return cvm::error("Error compiling expression \"" + expr + "\".\n", COLVARS_INPUT_ERROR); } } while (key_lookup(conf, "customFunction", &expr_in, &pos)); // Now define derivative with respect to each scalar sub-component @@ -203,7 +235,7 @@ colvar::customColvar::customColvar(std::string const &conf): linearCombination(c } } if (value_evaluators.size() == 0) { - cvm::error("Error: no custom function defined.\n", COLVARS_INPUT_ERROR); + return cvm::error("Error: no custom function defined.\n", COLVARS_INPUT_ERROR); } if (value_evaluators.size() != 1) { x.type(colvarvalue::type_vector); @@ -211,14 +243,17 @@ colvar::customColvar::customColvar(std::string const &conf): linearCombination(c x.type(colvarvalue::type_scalar); } #else - cvm::error("customFunction requires the Lepton library, but it is not enabled during compilation.\n" - "Please refer to the Compilation Notes section of the Colvars manual for more information.\n", - COLVARS_INPUT_ERROR); + return cvm::error( + "customFunction requires the Lepton library, but it is not enabled during compilation.\n" + "Please refer to the Compilation Notes section of the Colvars manual for more " + "information.\n", + COLVARS_NOT_IMPLEMENTED); #endif } else { cvm::log("Warning: no customFunction specified.\n"); cvm::log("Warning: use linear combination instead.\n"); } + return error_code; } colvar::customColvar::~customColvar() { @@ -317,7 +352,8 @@ void colvar::customColvar::apply_force(colvarvalue const &force) { } } else { const colvarvalue& current_cv_value = cv[i_cv]->value(); - colvarvalue cv_force(current_cv_value.type()); + colvarvalue cv_force(current_cv_value); + cv_force.reset(); const cvm::real factor_polynomial = getPolynomialFactorOfCVGradient(i_cv); for (size_t j_elem = 0; j_elem < current_cv_value.size(); ++j_elem) { for (size_t c = 0; c < x.size(); ++c) { @@ -340,5 +376,3 @@ void colvar::customColvar::apply_force(colvarvalue const &force) { #endif } } - -#endif // __cplusplus >= 201103L diff --git a/lib/colvars/colvarcomp_coordnums.cpp b/lib/colvars/colvarcomp_coordnums.cpp index 3d618ff805..63418050d0 100644 --- a/lib/colvars/colvarcomp_coordnums.cpp +++ b/lib/colvars/colvarcomp_coordnums.cpp @@ -8,7 +8,6 @@ // Colvars repository at GitHub. #include "colvarmodule.h" -#include "colvarparse.h" #include "colvaratoms.h" #include "colvarvalue.h" #include "colvar.h" @@ -90,48 +89,47 @@ cvm::real colvar::coordnum::switching_function(cvm::real const &r0, } -colvar::coordnum::coordnum(std::string const &conf) - : cvc(conf), b_anisotropic(false), pairlist(NULL) - +colvar::coordnum::coordnum() { set_function_type("coordNum"); x.type(colvarvalue::type_scalar); - colvarproxy *proxy = cvm::main()->proxy; + r0 = proxy->angstrom_to_internal(4.0); + r0_vec = cvm::rvector(proxy->angstrom_to_internal(4.0), + proxy->angstrom_to_internal(4.0), + proxy->angstrom_to_internal(4.0)); +} + + +int colvar::coordnum::init(std::string const &conf) +{ + int error_code = cvc::init(conf); group1 = parse_group(conf, "group1"); group2 = parse_group(conf, "group2"); - if (group1 == NULL || group2 == NULL) { - cvm::error("Error: failed to initialize atom groups.\n", - COLVARS_INPUT_ERROR); - return; + if (!group1 || !group2) { + return error_code | COLVARS_INPUT_ERROR; } if (int atom_number = cvm::atom_group::overlap(*group1, *group2)) { - cvm::error("Error: group1 and group2 share a common atom (number: " + - cvm::to_str(atom_number) + ")\n", COLVARS_INPUT_ERROR); - return; + error_code |= cvm::error( + "Error: group1 and group2 share a common atom (number: " + cvm::to_str(atom_number) + ")\n", + COLVARS_INPUT_ERROR); } if (group1->b_dummy) { - cvm::error("Error: only group2 is allowed to be a dummy atom\n", - COLVARS_INPUT_ERROR); - return; + error_code |= + cvm::error("Error: only group2 is allowed to be a dummy atom\n", COLVARS_INPUT_ERROR); } - bool const b_isotropic = get_keyval(conf, "cutoff", r0, - cvm::real(proxy->angstrom_to_internal(4.0))); + bool const b_isotropic = get_keyval(conf, "cutoff", r0, r0); - if (get_keyval(conf, "cutoff3", r0_vec, - cvm::rvector(proxy->angstrom_to_internal(4.0), - proxy->angstrom_to_internal(4.0), - proxy->angstrom_to_internal(4.0)))) { + if (get_keyval(conf, "cutoff3", r0_vec, r0_vec)) { if (b_isotropic) { - cvm::error("Error: cannot specify \"cutoff\" and \"cutoff3\" " - "at the same time.\n", - COLVARS_INPUT_ERROR); - return; + error_code |= cvm::error("Error: cannot specify \"cutoff\" and \"cutoff3\" " + "at the same time.\n", + COLVARS_INPUT_ERROR); } b_anisotropic = true; @@ -141,17 +139,17 @@ colvar::coordnum::coordnum(std::string const &conf) if (r0_vec.z < 0.0) r0_vec.z *= -1.0; } - get_keyval(conf, "expNumer", en, 6); - get_keyval(conf, "expDenom", ed, 12); + get_keyval(conf, "expNumer", en, en); + get_keyval(conf, "expDenom", ed, ed); if ( (en%2) || (ed%2) ) { - cvm::error("Error: odd exponent(s) provided, can only use even ones.\n", - COLVARS_INPUT_ERROR); + error_code |= cvm::error("Error: odd exponent(s) provided, can only use even ones.\n", + COLVARS_INPUT_ERROR); } if ( (en <= 0) || (ed <= 0) ) { - cvm::error("Error: negative exponent(s) provided.\n", - COLVARS_INPUT_ERROR); + error_code |= cvm::error("Error: negative exponent(s) provided.\n", + COLVARS_INPUT_ERROR); } if (!is_enabled(f_cvc_pbc_minimum_image)) { @@ -160,14 +158,14 @@ colvar::coordnum::coordnum(std::string const &conf) get_keyval(conf, "group2CenterOnly", b_group2_center_only, group2->b_dummy); - get_keyval(conf, "tolerance", tolerance, 0.0); + get_keyval(conf, "tolerance", tolerance, tolerance); if (tolerance > 0) { cvm::main()->cite_feature("coordNum pairlist"); - get_keyval(conf, "pairListFrequency", pairlist_freq, 100); + get_keyval(conf, "pairListFrequency", pairlist_freq, pairlist_freq); if ( ! (pairlist_freq > 0) ) { - cvm::error("Error: non-positive pairlistfrequency provided.\n", - COLVARS_INPUT_ERROR); - return; // and do not allocate the pairlists below + return cvm::error("Error: non-positive pairlistfrequency provided.\n", + COLVARS_INPUT_ERROR); + // return and do not allocate the pairlists below } if (b_group2_center_only) { pairlist = new bool[group1->size()]; @@ -181,12 +179,14 @@ colvar::coordnum::coordnum(std::string const &conf) static_cast(group1->size()) : static_cast(group1->size() * group2->size())); + + return error_code; } colvar::coordnum::~coordnum() { - if (pairlist != NULL) { + if (pairlist) { delete [] pairlist; } } @@ -285,25 +285,23 @@ void colvar::coordnum::calc_gradients() } -void colvar::coordnum::apply_force(colvarvalue const &force) -{ - if (!group1->noforce) - group1->apply_colvar_force(force.real_value); - - if (!group2->noforce) - group2->apply_colvar_force(force.real_value); -} - - -simple_scalar_dist_functions(coordnum) - - // h_bond member functions -colvar::h_bond::h_bond(std::string const &conf) -: cvc(conf) +colvar::h_bond::h_bond() { + colvarproxy *proxy = cvm::main()->proxy; + r0 = proxy->angstrom_to_internal(3.3); + set_function_type("hBond"); + x.type(colvarvalue::type_scalar); + init_scalar_boundaries(0.0, 1.0); +} + + +int colvar::h_bond::init(std::string const &conf) +{ + int error_code = cvc::init(conf); + if (cvm::debug()) cvm::log("Initializing h_bond object.\n"); @@ -311,15 +309,12 @@ colvar::h_bond::h_bond(std::string const &conf) x.type(colvarvalue::type_scalar); init_scalar_boundaries(0.0, 1.0); - colvarproxy *proxy = cvm::main()->proxy; - int a_num = -1, d_num = -1; get_keyval(conf, "acceptor", a_num, a_num); get_keyval(conf, "donor", d_num, a_num); if ( (a_num == -1) || (d_num == -1) ) { - cvm::error("Error: either acceptor or donor undefined.\n"); - return; + error_code |= cvm::error("Error: either acceptor or donor undefined.\n", COLVARS_INPUT_ERROR); } cvm::atom acceptor = cvm::atom(a_num); @@ -328,34 +323,34 @@ colvar::h_bond::h_bond(std::string const &conf) atom_groups[0]->add_atom(acceptor); atom_groups[0]->add_atom(donor); - get_keyval(conf, "cutoff", r0, proxy->angstrom_to_internal(3.3)); - get_keyval(conf, "expNumer", en, 6); - get_keyval(conf, "expDenom", ed, 8); + get_keyval(conf, "cutoff", r0, r0); + get_keyval(conf, "expNumer", en, en); + get_keyval(conf, "expDenom", ed, ed); - if ( (en%2) || (ed%2) ) { - cvm::error("Error: odd exponent(s) provided, can only use even ones.\n", - COLVARS_INPUT_ERROR); + if ((en % 2) || (ed % 2)) { + error_code |= cvm::error("Error: odd exponent(s) provided, can only use even ones.\n", + COLVARS_INPUT_ERROR); } - if ( (en <= 0) || (ed <= 0) ) { - cvm::error("Error: negative exponent(s) provided.\n", - COLVARS_INPUT_ERROR); + if ((en <= 0) || (ed <= 0)) { + error_code |= cvm::error("Error: negative exponent(s) provided.\n", COLVARS_INPUT_ERROR); } if (cvm::debug()) cvm::log("Done initializing h_bond object.\n"); + + return error_code; } colvar::h_bond::h_bond(cvm::atom const &acceptor, cvm::atom const &donor, cvm::real r0_i, int en_i, int ed_i) - : r0(r0_i), en(en_i), ed(ed_i) + : h_bond() { - set_function_type("hBond"); - x.type(colvarvalue::type_scalar); - init_scalar_boundaries(0.0, 1.0); - + r0 = r0_i; + en = en_i; + ed = ed_i; register_atom_group(new cvm::atom_group); atom_groups[0]->add_atom(acceptor); atom_groups[0]->add_atom(donor); @@ -385,64 +380,63 @@ void colvar::h_bond::calc_gradients() } -void colvar::h_bond::apply_force(colvarvalue const &force) -{ - (atom_groups[0])->apply_colvar_force(force); -} - -simple_scalar_dist_functions(h_bond) - - - -colvar::selfcoordnum::selfcoordnum(std::string const &conf) - : cvc(conf), pairlist(NULL) +colvar::selfcoordnum::selfcoordnum() { set_function_type("selfCoordNum"); x.type(colvarvalue::type_scalar); + r0 = cvm::main()->proxy->angstrom_to_internal(4.0); +} - colvarproxy *proxy = cvm::main()->proxy; + +int colvar::selfcoordnum::init(std::string const &conf) +{ + int error_code = cvc::init(conf); group1 = parse_group(conf, "group1"); - get_keyval(conf, "cutoff", r0, cvm::real(proxy->angstrom_to_internal(4.0))); - get_keyval(conf, "expNumer", en, 6); - get_keyval(conf, "expDenom", ed, 12); - - - if ( (en%2) || (ed%2) ) { - cvm::error("Error: odd exponent(s) provided, can only use even ones.\n", - COLVARS_INPUT_ERROR); + if (!group1 || group1->size() == 0) { + return error_code | COLVARS_INPUT_ERROR; } - if ( (en <= 0) || (ed <= 0) ) { - cvm::error("Error: negative exponent(s) provided.\n", - COLVARS_INPUT_ERROR); + get_keyval(conf, "cutoff", r0, r0); + get_keyval(conf, "expNumer", en, en); + get_keyval(conf, "expDenom", ed, ed); + + + if ((en % 2) || (ed % 2)) { + error_code |= cvm::error("Error: odd exponent(s) provided, can only use even ones.\n", + COLVARS_INPUT_ERROR); + } + + if ((en <= 0) || (ed <= 0)) { + error_code |= cvm::error("Error: negative exponent(s) provided.\n", COLVARS_INPUT_ERROR); } if (!is_enabled(f_cvc_pbc_minimum_image)) { cvm::log("Warning: only minimum-image distances are used by this variable.\n"); } - get_keyval(conf, "tolerance", tolerance, 0.0); + get_keyval(conf, "tolerance", tolerance, tolerance); if (tolerance > 0) { - get_keyval(conf, "pairListFrequency", pairlist_freq, 100); + get_keyval(conf, "pairListFrequency", pairlist_freq, pairlist_freq); if ( ! (pairlist_freq > 0) ) { - cvm::error("Error: non-positive pairlistfrequency provided.\n", - COLVARS_INPUT_ERROR); - return; + error_code |= cvm::error("Error: non-positive pairlistfrequency provided.\n", + COLVARS_INPUT_ERROR); } pairlist = new bool[(group1->size()-1) * (group1->size()-1)]; } init_scalar_boundaries(0.0, static_cast((group1->size()-1) * (group1->size()-1))); + + return error_code; } colvar::selfcoordnum::~selfcoordnum() { - if (pairlist != NULL) { + if (pairlist) { delete [] pairlist; } } @@ -527,44 +521,36 @@ void colvar::selfcoordnum::calc_gradients() } -void colvar::selfcoordnum::apply_force(colvarvalue const &force) -{ - if (!group1->noforce) { - group1->apply_colvar_force(force.real_value); - } -} - -simple_scalar_dist_functions(selfcoordnum) - - - -// groupcoordnum member functions -colvar::groupcoordnum::groupcoordnum(std::string const &conf) - : distance(conf), b_anisotropic(false) +colvar::groupcoordnum::groupcoordnum() { set_function_type("groupCoord"); x.type(colvarvalue::type_scalar); init_scalar_boundaries(0.0, 1.0); - colvarproxy *proxy = cvm::main()->proxy; + r0 = proxy->angstrom_to_internal(4.0); + r0_vec = cvm::rvector(proxy->angstrom_to_internal(4.0), + proxy->angstrom_to_internal(4.0), + proxy->angstrom_to_internal(4.0)); +} + + +int colvar::groupcoordnum::init(std::string const &conf) +{ + int error_code = distance::init(conf); // group1 and group2 are already initialized by distance() if (group1->b_dummy || group2->b_dummy) { - cvm::error("Error: neither group can be a dummy atom\n"); - return; + return cvm::error("Error: neither group can be a dummy atom\n", COLVARS_INPUT_ERROR); } - bool const b_scale = get_keyval(conf, "cutoff", r0, - cvm::real(proxy->angstrom_to_internal(4.0))); - - if (get_keyval(conf, "cutoff3", r0_vec, - cvm::rvector(4.0, 4.0, 4.0), parse_silent)) { + bool const b_scale = get_keyval(conf, "cutoff", r0, r0); + if (get_keyval(conf, "cutoff3", r0_vec, r0_vec)) { if (b_scale) { - cvm::error("Error: cannot specify \"scale\" and " - "\"scale3\" at the same time.\n"); - return; + error_code |= + cvm::error("Error: cannot specify \"cutoff\" and \"cutoff3\" at the same time.\n", + COLVARS_INPUT_ERROR); } b_anisotropic = true; // remove meaningless negative signs @@ -573,23 +559,23 @@ colvar::groupcoordnum::groupcoordnum(std::string const &conf) if (r0_vec.z < 0.0) r0_vec.z *= -1.0; } - get_keyval(conf, "expNumer", en, 6); - get_keyval(conf, "expDenom", ed, 12); + get_keyval(conf, "expNumer", en, en); + get_keyval(conf, "expDenom", ed, ed); - if ( (en%2) || (ed%2) ) { - cvm::error("Error: odd exponent(s) provided, can only use even ones.\n", - COLVARS_INPUT_ERROR); + if ((en % 2) || (ed % 2)) { + error_code |= cvm::error("Error: odd exponent(s) provided, can only use even ones.\n", + COLVARS_INPUT_ERROR); } - if ( (en <= 0) || (ed <= 0) ) { - cvm::error("Error: negative exponent(s) provided.\n", - COLVARS_INPUT_ERROR); + if ((en <= 0) || (ed <= 0)) { + error_code |= cvm::error("Error: negative exponent(s) provided.\n", COLVARS_INPUT_ERROR); } if (!is_enabled(f_cvc_pbc_minimum_image)) { cvm::log("Warning: only minimum-image distances are used by this variable.\n"); } + return error_code; } @@ -640,16 +626,3 @@ void colvar::groupcoordnum::calc_gradients() group1->set_weighted_gradient(group1_com_atom.grad); group2->set_weighted_gradient(group2_com_atom.grad); } - - -void colvar::groupcoordnum::apply_force(colvarvalue const &force) -{ - if (!group1->noforce) - group1->apply_colvar_force(force.real_value); - - if (!group2->noforce) - group2->apply_colvar_force(force.real_value); -} - - -simple_scalar_dist_functions(groupcoordnum) diff --git a/lib/colvars/colvarcomp_distances.cpp b/lib/colvars/colvarcomp_distances.cpp index d96cb33482..319190c385 100644 --- a/lib/colvars/colvarcomp_distances.cpp +++ b/lib/colvars/colvarcomp_distances.cpp @@ -11,14 +11,12 @@ #include "colvarmodule.h" #include "colvarvalue.h" -#include "colvarparse.h" #include "colvar.h" #include "colvarcomp.h" +#include "colvar_rotation_derivative.h" - -colvar::distance::distance(std::string const &conf) - : cvc(conf) +colvar::distance::distance() { set_function_type("distance"); init_as_distance(); @@ -26,23 +24,23 @@ colvar::distance::distance(std::string const &conf) provide(f_cvc_inv_gradient); provide(f_cvc_Jacobian); enable(f_cvc_com_based); +} + + +int colvar::distance::init(std::string const &conf) +{ + int error_code = cvc::init(conf); group1 = parse_group(conf, "group1"); group2 = parse_group(conf, "group2"); - init_total_force_params(conf); -} + if (!group1 || !group2) { + return error_code | COLVARS_INPUT_ERROR; + } + error_code |= init_total_force_params(conf); -colvar::distance::distance() - : cvc() -{ - set_function_type("distance"); - init_as_distance(); - - provide(f_cvc_inv_gradient); - provide(f_cvc_Jacobian); - enable(f_cvc_com_based); + return error_code; } @@ -84,35 +82,10 @@ void colvar::distance::calc_Jacobian_derivative() } -void colvar::distance::apply_force(colvarvalue const &force) -{ - if (!group1->noforce) - group1->apply_colvar_force(force.real_value); - - if (!group2->noforce) - group2->apply_colvar_force(force.real_value); -} - - -simple_scalar_dist_functions(distance) - - - -colvar::distance_vec::distance_vec(std::string const &conf) - : distance(conf) -{ - set_function_type("distanceVec"); - enable(f_cvc_com_based); - disable(f_cvc_explicit_gradient); - x.type(colvarvalue::type_3vector); -} - colvar::distance_vec::distance_vec() - : distance() { set_function_type("distanceVec"); - enable(f_cvc_com_based); disable(f_cvc_explicit_gradient); x.type(colvarvalue::type_3vector); } @@ -146,48 +119,47 @@ void colvar::distance_vec::apply_force(colvarvalue const &force) } -cvm::real colvar::distance_vec::dist2(colvarvalue const &x1, - colvarvalue const &x2) const +cvm::real colvar::distance_vec::dist2(colvarvalue const &x1, colvarvalue const &x2) const { - return (cvm::position_distance(x1.rvector_value, x2.rvector_value)).norm2(); + if (is_enabled(f_cvc_pbc_minimum_image)) { + return (cvm::position_distance(x1.rvector_value, x2.rvector_value)).norm2(); + } + return (x2.rvector_value - x1.rvector_value).norm2(); } -colvarvalue colvar::distance_vec::dist2_lgrad(colvarvalue const &x1, - colvarvalue const &x2) const +colvarvalue colvar::distance_vec::dist2_lgrad(colvarvalue const &x1, colvarvalue const &x2) const { - return 2.0 * cvm::position_distance(x2.rvector_value, x1.rvector_value); + if (is_enabled(f_cvc_pbc_minimum_image)) { + return 2.0 * cvm::position_distance(x2.rvector_value, x1.rvector_value); + } + return 2.0 * (x2.rvector_value - x1.rvector_value); } -colvarvalue colvar::distance_vec::dist2_rgrad(colvarvalue const &x1, - colvarvalue const &x2) const +colvarvalue colvar::distance_vec::dist2_rgrad(colvarvalue const &x1, colvarvalue const &x2) const { - return 2.0 * cvm::position_distance(x2.rvector_value, x1.rvector_value); + return distance_vec::dist2_lgrad(x2, x1); } +void colvar::distance_vec::wrap(colvarvalue & /* x_unwrapped */) const {} -colvar::distance_z::distance_z(std::string const &conf) - : cvc(conf) + +colvar::distance_z::distance_z() { set_function_type("distanceZ"); provide(f_cvc_inv_gradient); provide(f_cvc_Jacobian); enable(f_cvc_com_based); + provide(f_cvc_periodic); x.type(colvarvalue::type_scalar); +} - // TODO detect PBC from MD engine (in simple cases) - // and then update period in real time - if (period != 0.0) { - enable(f_cvc_periodic); - } - if ((wrap_center != 0.0) && !is_enabled(f_cvc_periodic)) { - cvm::error("Error: wrapAround was defined in a distanceZ component," - " but its period has not been set.\n"); - return; - } +int colvar::distance_z::init(std::string const &conf) +{ + int error_code = cvc::init(conf); main = parse_group(conf, "main"); ref1 = parse_group(conf, "ref"); @@ -202,8 +174,7 @@ colvar::distance_z::distance_z(std::string const &conf) } else { if (get_keyval(conf, "axis", axis, cvm::rvector(0.0, 0.0, 1.0))) { if (axis.norm2() == 0.0) { - cvm::error("Axis vector is zero!"); - return; + error_code |= cvm::error("Axis vector is zero!", COLVARS_INPUT_ERROR); } if (axis.norm2() != 1.0) { axis = axis.unit(); @@ -213,18 +184,9 @@ colvar::distance_z::distance_z(std::string const &conf) fixed_axis = true; } - init_total_force_params(conf); + error_code |= init_total_force_params(conf); -} - - -colvar::distance_z::distance_z() -{ - set_function_type("distanceZ"); - provide(f_cvc_inv_gradient); - provide(f_cvc_Jacobian); - enable(f_cvc_com_based); - x.type(colvarvalue::type_scalar); + return error_code; } @@ -254,7 +216,7 @@ void colvar::distance_z::calc_value() axis = axis.unit(); } x.real_value = axis * dist_v; - this->wrap(x); + wrap(x); } @@ -303,90 +265,12 @@ void colvar::distance_z::calc_Jacobian_derivative() } -void colvar::distance_z::apply_force(colvarvalue const &force) -{ - if (!ref1->noforce) - ref1->apply_colvar_force(force.real_value); - - if (ref2 && !ref2->noforce) - ref2->apply_colvar_force(force.real_value); - - if (!main->noforce) - main->apply_colvar_force(force.real_value); -} - - -// Differences should always be wrapped around 0 (ignoring wrap_center) -cvm::real colvar::distance_z::dist2(colvarvalue const &x1, - colvarvalue const &x2) const -{ - cvm::real diff = x1.real_value - x2.real_value; - if (is_enabled(f_cvc_periodic)) { - cvm::real shift = cvm::floor(diff/period + 0.5); - diff -= shift * period; - } - return diff * diff; -} - - -colvarvalue colvar::distance_z::dist2_lgrad(colvarvalue const &x1, - colvarvalue const &x2) const -{ - cvm::real diff = x1.real_value - x2.real_value; - if (is_enabled(f_cvc_periodic)) { - cvm::real shift = cvm::floor(diff/period + 0.5); - diff -= shift * period; - } - return 2.0 * diff; -} - - -colvarvalue colvar::distance_z::dist2_rgrad(colvarvalue const &x1, - colvarvalue const &x2) const -{ - cvm::real diff = x1.real_value - x2.real_value; - if (is_enabled(f_cvc_periodic)) { - cvm::real shift = cvm::floor(diff/period + 0.5); - diff -= shift * period; - } - return (-2.0) * diff; -} - - -void colvar::distance_z::wrap(colvarvalue &x_unwrapped) const -{ - if (!is_enabled(f_cvc_periodic)) { - // don't wrap if the period has not been set - return; - } - cvm::real shift = - cvm::floor((x_unwrapped.real_value - wrap_center) / period + 0.5); - x_unwrapped.real_value -= shift * period; -} - - - -colvar::distance_xy::distance_xy(std::string const &conf) - : distance_z(conf) -{ - set_function_type("distanceXY"); - init_as_distance(); - - provide(f_cvc_inv_gradient); - provide(f_cvc_Jacobian); - enable(f_cvc_com_based); -} - colvar::distance_xy::distance_xy() - : distance_z() { set_function_type("distanceXY"); + provide(f_cvc_periodic, false); // Disable inherited distance_z flag init_as_distance(); - - provide(f_cvc_inv_gradient); - provide(f_cvc_Jacobian); - enable(f_cvc_com_based); } @@ -462,35 +346,8 @@ void colvar::distance_xy::calc_Jacobian_derivative() } -void colvar::distance_xy::apply_force(colvarvalue const &force) -{ - if (!ref1->noforce) - ref1->apply_colvar_force(force.real_value); - - if (ref2 && !ref2->noforce) - ref2->apply_colvar_force(force.real_value); - - if (!main->noforce) - main->apply_colvar_force(force.real_value); -} - - -simple_scalar_dist_functions(distance_xy) - - - -colvar::distance_dir::distance_dir(std::string const &conf) - : distance(conf) -{ - set_function_type("distanceDir"); - enable(f_cvc_com_based); - disable(f_cvc_explicit_gradient); - x.type(colvarvalue::type_unit3vector); -} - colvar::distance_dir::distance_dir() - : distance() { set_function_type("distanceDir"); enable(f_cvc_com_based); @@ -556,31 +413,39 @@ colvarvalue colvar::distance_dir::dist2_rgrad(colvarvalue const &x1, } +void colvar::distance_dir::wrap(colvarvalue & /* x_unwrapped */) const {} -colvar::distance_inv::distance_inv(std::string const &conf) - : cvc(conf) + + +colvar::distance_inv::distance_inv() { set_function_type("distanceInv"); init_as_distance(); +} + + +int colvar::distance_inv::init(std::string const &conf) +{ + int error_code = cvc::init(conf); group1 = parse_group(conf, "group1"); group2 = parse_group(conf, "group2"); - get_keyval(conf, "exponent", exponent, 6); - if (exponent%2) { - cvm::error("Error: odd exponent provided, can only use even ones.\n"); - return; + get_keyval(conf, "exponent", exponent, exponent); + if (exponent % 2) { + error_code |= + cvm::error("Error: odd exponent provided, can only use even ones.\n", COLVARS_INPUT_ERROR); } if (exponent <= 0) { - cvm::error("Error: negative or zero exponent provided.\n"); - return; + error_code |= cvm::error("Error: negative or zero exponent provided.\n", COLVARS_INPUT_ERROR); } for (cvm::atom_iter ai1 = group1->begin(); ai1 != group1->end(); ai1++) { for (cvm::atom_iter ai2 = group2->begin(); ai2 != group2->end(); ai2++) { if (ai1->id == ai2->id) { - cvm::error("Error: group1 and group2 have some atoms in common: this is not allowed for distanceInv.\n"); - return; + error_code |= cvm::error("Error: group1 and group2 have some atoms in common: this is not " + "allowed for distanceInv.\n", + COLVARS_INPUT_ERROR); } } } @@ -590,6 +455,8 @@ colvar::distance_inv::distance_inv(std::string const &conf) "for distanceInv, because its value and gradients are computed " "simultaneously.\n"); } + + return error_code; } @@ -642,33 +509,6 @@ void colvar::distance_inv::calc_gradients() } -void colvar::distance_inv::apply_force(colvarvalue const &force) -{ - if (!group1->noforce) - group1->apply_colvar_force(force.real_value); - - if (!group2->noforce) - group2->apply_colvar_force(force.real_value); -} - - -simple_scalar_dist_functions(distance_inv) - - - -colvar::distance_pairs::distance_pairs(std::string const &conf) - : cvc(conf) -{ - set_function_type("distancePairs"); - - group1 = parse_group(conf, "group1"); - group2 = parse_group(conf, "group2"); - - x.type(colvarvalue::type_vector); - disable(f_cvc_explicit_gradient); - x.vector1d_value.resize(group1->size() * group2->size()); -} - colvar::distance_pairs::distance_pairs() { @@ -678,6 +518,18 @@ colvar::distance_pairs::distance_pairs() } +int colvar::distance_pairs::init(std::string const &conf) +{ + int error_code = cvc::init(conf); + + group1 = parse_group(conf, "group1"); + group2 = parse_group(conf, "group2"); + x.vector1d_value.resize(group1->size() * group2->size()); + + return error_code; +} + + void colvar::distance_pairs::calc_value() { x.vector1d_value.resize(group1->size() * group2->size()); @@ -740,26 +592,28 @@ void colvar::distance_pairs::apply_force(colvarvalue const &force) } - -colvar::dipole_magnitude::dipole_magnitude(std::string const &conf) - : cvc(conf) +cvm::real colvar::distance_pairs::dist2(colvarvalue const &x1, colvarvalue const &x2) const { - set_function_type("dipoleMagnitude"); - atoms = parse_group(conf, "atoms"); - init_total_force_params(conf); - x.type(colvarvalue::type_scalar); + return (x1.vector1d_value - x2.vector1d_value).norm2(); } -colvar::dipole_magnitude::dipole_magnitude(cvm::atom const &a1) +colvarvalue colvar::distance_pairs::dist2_lgrad(colvarvalue const &x1, colvarvalue const &x2) const { - set_function_type("dipoleMagnitude"); - atoms = new cvm::atom_group(std::vector(1, a1)); - register_atom_group(atoms); - x.type(colvarvalue::type_scalar); + return 2.0 * (x1.vector1d_value - x2.vector1d_value); } +colvarvalue colvar::distance_pairs::dist2_rgrad(colvarvalue const &x1, colvarvalue const &x2) const +{ + return distance_pairs::dist2_lgrad(x1, x2); +} + + +void colvar::distance_pairs::wrap(colvarvalue & /* x_unwrapped */) const {} + + + colvar::dipole_magnitude::dipole_magnitude() { set_function_type("dipoleMagnitude"); @@ -767,6 +621,15 @@ colvar::dipole_magnitude::dipole_magnitude() } +int colvar::dipole_magnitude::init(std::string const &conf) +{ + int error_code = cvc::init(conf); + atoms = parse_group(conf, "atoms"); + if (!atoms) error_code |= COLVARS_INPUT_ERROR; + return error_code; +} + + void colvar::dipole_magnitude::calc_value() { cvm::atom_pos const atomsCom = atoms->center_of_mass(); @@ -787,26 +650,20 @@ void colvar::dipole_magnitude::calc_gradients() } -void colvar::dipole_magnitude::apply_force(colvarvalue const &force) + +colvar::gyration::gyration() { - if (!atoms->noforce) { - atoms->apply_colvar_force(force.real_value); - } + set_function_type("gyration"); + provide(f_cvc_inv_gradient); + provide(f_cvc_Jacobian); + init_as_distance(); } -simple_scalar_dist_functions(dipole_magnitude) - - - -colvar::gyration::gyration(std::string const &conf) - : cvc(conf) +int colvar::gyration::init(std::string const &conf) { - set_function_type("gyration"); - init_as_distance(); + int error_code = cvc::init(conf); - provide(f_cvc_inv_gradient); - provide(f_cvc_Jacobian); atoms = parse_group(conf, "atoms"); if (atoms->b_user_defined_fit) { @@ -816,6 +673,8 @@ colvar::gyration::gyration(std::string const &conf) atoms->ref_pos.assign(1, cvm::atom_pos(0.0, 0.0, 0.0)); atoms->fit_gradients.assign(atoms->size(), cvm::rvector(0.0, 0.0, 0.0)); } + + return error_code; } @@ -857,22 +716,10 @@ void colvar::gyration::calc_Jacobian_derivative() } -void colvar::gyration::apply_force(colvarvalue const &force) -{ - if (!atoms->noforce) - atoms->apply_colvar_force(force.real_value); -} - -simple_scalar_dist_functions(gyration) - - - -colvar::inertia::inertia(std::string const &conf) - : gyration(conf) +colvar::inertia::inertia() { set_function_type("inertia"); - init_as_distance(); } @@ -893,32 +740,26 @@ void colvar::inertia::calc_gradients() } -void colvar::inertia::apply_force(colvarvalue const &force) + +colvar::inertia_z::inertia_z() { - if (!atoms->noforce) - atoms->apply_colvar_force(force.real_value); + set_function_type("inertiaZ"); } -simple_scalar_dist_functions(inertia_z) - - - -colvar::inertia_z::inertia_z(std::string const &conf) - : inertia(conf) +int colvar::inertia_z::init(std::string const &conf) { - set_function_type("inertiaZ"); - init_as_distance(); + int error_code = inertia::init(conf); if (get_keyval(conf, "axis", axis, cvm::rvector(0.0, 0.0, 1.0))) { if (axis.norm2() == 0.0) { - cvm::error("Axis vector is zero!", COLVARS_INPUT_ERROR); - return; + error_code |= cvm::error("Axis vector is zero!", COLVARS_INPUT_ERROR); } if (axis.norm2() != 1.0) { axis = axis.unit(); cvm::log("The normalized axis is: "+cvm::to_str(axis)+".\n"); } } + return error_code; } @@ -940,31 +781,23 @@ void colvar::inertia_z::calc_gradients() } -void colvar::inertia_z::apply_force(colvarvalue const &force) -{ - if (!atoms->noforce) - atoms->apply_colvar_force(force.real_value); -} - -simple_scalar_dist_functions(inertia) - - - - -colvar::rmsd::rmsd(std::string const &conf) - : cvc(conf) +colvar::rmsd::rmsd() { set_function_type("rmsd"); init_as_distance(); - provide(f_cvc_inv_gradient); +} + + +int colvar::rmsd::init(std::string const &conf) +{ + int error_code = cvc::init(conf); atoms = parse_group(conf, "atoms"); if (!atoms || atoms->size() == 0) { - cvm::error("Error: \"atoms\" must contain at least 1 atom to compute RMSD."); - return; + return error_code | COLVARS_INPUT_ERROR; } bool b_Jacobian_derivative = true; @@ -981,20 +814,20 @@ colvar::rmsd::rmsd(std::string const &conf) if (get_keyval(conf, "refPositions", ref_pos, ref_pos)) { cvm::log("Using reference positions from configuration file to calculate the variable.\n"); if (ref_pos.size() != atoms->size()) { - cvm::error("Error: the number of reference positions provided ("+ - cvm::to_str(ref_pos.size())+ - ") does not match the number of atoms of group \"atoms\" ("+ - cvm::to_str(atoms->size())+").\n"); - return; + error_code |= cvm::error("Error: the number of reference positions provided (" + + cvm::to_str(ref_pos.size()) + + ") does not match the number of atoms of group \"atoms\" (" + + cvm::to_str(atoms->size()) + ").\n", + COLVARS_INPUT_ERROR); } } else { // Only look for ref pos file if ref positions not already provided std::string ref_pos_file; if (get_keyval(conf, "refPositionsFile", ref_pos_file, std::string(""))) { if (ref_pos.size()) { - cvm::error("Error: cannot specify \"refPositionsFile\" and " - "\"refPositions\" at the same time.\n"); - return; + error_code |= cvm::error("Error: cannot specify \"refPositionsFile\" and " + "\"refPositions\" at the same time.\n", + COLVARS_INPUT_ERROR); } std::string ref_pos_col; @@ -1004,9 +837,9 @@ colvar::rmsd::rmsd(std::string const &conf) // if provided, use PDB column to select coordinates bool found = get_keyval(conf, "refPositionsColValue", ref_pos_col_value, 0.0); if (found && ref_pos_col_value==0.0) { - cvm::error("Error: refPositionsColValue, " - "if provided, must be non-zero.\n"); - return; + error_code |= cvm::error("Error: refPositionsColValue, " + "if provided, must be non-zero.\n", + COLVARS_INPUT_ERROR); } } @@ -1015,15 +848,17 @@ colvar::rmsd::rmsd(std::string const &conf) cvm::load_coords(ref_pos_file.c_str(), &ref_pos, atoms, ref_pos_col, ref_pos_col_value); } else { - cvm::error("Error: no reference positions for RMSD; use either refPositions of refPositionsFile."); - return; + error_code |= cvm::error( + "Error: no reference positions for RMSD; use either refPositions of refPositionsFile.", + COLVARS_INPUT_ERROR); } } if (ref_pos.size() != atoms->size()) { - cvm::error("Error: found " + cvm::to_str(ref_pos.size()) + - " reference positions for RMSD; expected " + cvm::to_str(atoms->size())); - return; + error_code |= + cvm::error("Error: found " + cvm::to_str(ref_pos.size()) + + " reference positions for RMSD; expected " + cvm::to_str(atoms->size()), + COLVARS_INPUT_ERROR); } if (atoms->b_user_defined_fit) { @@ -1042,14 +877,18 @@ colvar::rmsd::rmsd(std::string const &conf) cvm::log("This is a standard minimum RMSD, derivatives of the optimal rotation " "will not be computed as they cancel out in the gradients."); atoms->disable(f_ag_fit_gradients); - - // request the calculation of the derivatives of the rotation defined by the atom group - atoms->rot.request_group1_gradients(atoms->size()); - // request derivatives of optimal rotation wrt reference coordinates for Jacobian: - // this is only required for ABF, but we do both groups here for better caching - atoms->rot.request_group2_gradients(atoms->size()); } + atoms->setup_rotation_derivative(); + error_code |= init_permutation(conf); + + return error_code; +} + + +int colvar::rmsd::init_permutation(std::string const &conf) +{ + int error_code = COLVARS_OK; std::string perm_conf; size_t pos = 0; // current position in config string n_permutations = 1; @@ -1064,21 +903,22 @@ colvar::rmsd::rmsd(std::string const &conf) std::vector const &ids = atoms->ids(); size_t const ia = std::find(ids.begin(), ids.end(), index-1) - ids.begin(); if (ia == atoms->size()) { - cvm::error("Error: atom id " + cvm::to_str(index) + - " is not a member of group \"atoms\"."); - return; + error_code |= cvm::error("Error: atom id " + cvm::to_str(index) + + " is not a member of group \"atoms\".", + COLVARS_INPUT_ERROR); } if (std::find(perm.begin(), perm.end(), ia) != perm.end()) { - cvm::error("Error: atom id " + cvm::to_str(index) + - " is mentioned more than once in atomPermutation list."); - return; + error_code |= cvm::error("Error: atom id " + cvm::to_str(index) + + " is mentioned more than once in atomPermutation list.", + COLVARS_INPUT_ERROR); } perm.push_back(ia); } if (perm.size() != atoms->size()) { - cvm::error("Error: symmetry permutation in input contains " + cvm::to_str(perm.size()) + - " indices, but group \"atoms\" contains " + cvm::to_str(atoms->size()) + " atoms."); - return; + error_code |= cvm::error( + "Error: symmetry permutation in input contains " + cvm::to_str(perm.size()) + + " indices, but group \"atoms\" contains " + cvm::to_str(atoms->size()) + " atoms.", + COLVARS_INPUT_ERROR); } cvm::log("atomPermutation = " + cvm::to_str(perm)); n_permutations++; @@ -1088,6 +928,8 @@ colvar::rmsd::rmsd(std::string const &conf) } } } + + return error_code; } @@ -1132,13 +974,6 @@ void colvar::rmsd::calc_gradients() } -void colvar::rmsd::apply_force(colvarvalue const &force) -{ - if (!atoms->noforce) - atoms->apply_colvar_force(force.real_value); -} - - void colvar::rmsd::calc_force_invgrads() { atoms->read_total_forces(); @@ -1165,10 +1000,12 @@ void colvar::rmsd::calc_Jacobian_derivative() cvm::matrix2d grad_rot_mat(3, 3); // gradients of products of 2 quaternion components cvm::rvector g11, g22, g33, g01, g02, g03, g12, g13, g23; + cvm::vector1d dq; + atoms->rot_deriv->prepare_derivative(rotation_derivative_dldq::use_dq); for (size_t ia = 0; ia < atoms->size(); ia++) { // Gradient of optimal quaternion wrt current Cartesian position - cvm::vector1d &dq = atoms->rot.dQ0_1[ia]; + atoms->rot_deriv->calc_derivative_wrt_group1(ia, nullptr, &dq); g11 = 2.0 * (atoms->rot.q)[1]*dq[1]; g22 = 2.0 * (atoms->rot.q)[2]*dq[2]; @@ -1213,19 +1050,24 @@ void colvar::rmsd::calc_Jacobian_derivative() } -simple_scalar_dist_functions(rmsd) - - -colvar::eigenvector::eigenvector(std::string const &conf) - : cvc(conf) +colvar::eigenvector::eigenvector() { set_function_type("eigenvector"); provide(f_cvc_inv_gradient); provide(f_cvc_Jacobian); x.type(colvarvalue::type_scalar); +} + + +int colvar::eigenvector::init(std::string const &conf) +{ + int error_code = cvc::init(conf); atoms = parse_group(conf, "atoms"); + if (!atoms || atoms->size() == 0) { + return error_code | COLVARS_INPUT_ERROR; + } { bool const b_inline = get_keyval(conf, "refPositions", ref_pos, ref_pos); @@ -1233,9 +1075,9 @@ colvar::eigenvector::eigenvector(std::string const &conf) if (b_inline) { cvm::log("Using reference positions from input file.\n"); if (ref_pos.size() != atoms->size()) { - cvm::error("Error: reference positions do not " - "match the number of requested atoms.\n"); - return; + error_code |= cvm::error("Error: reference positions do not " + "match the number of requested atoms.\n", + COLVARS_INPUT_ERROR); } } @@ -1243,19 +1085,18 @@ colvar::eigenvector::eigenvector(std::string const &conf) if (get_keyval(conf, "refPositionsFile", file_name)) { if (b_inline) { - cvm::error("Error: refPositions and refPositionsFile cannot be specified at the same time.\n"); - return; + error_code |= cvm::error( + "Error: refPositions and refPositionsFile cannot be specified at the same time.\n", + COLVARS_INPUT_ERROR); } - std::string file_col; double file_col_value=0.0; if (get_keyval(conf, "refPositionsCol", file_col, std::string(""))) { // use PDB flags if column is provided bool found = get_keyval(conf, "refPositionsColValue", file_col_value, 0.0); - if (found && file_col_value==0.0) { - cvm::error("Error: refPositionsColValue, " - "if provided, must be non-zero.\n"); - return; + if (found && file_col_value == 0.0) { + error_code |= cvm::error("Error: refPositionsColValue, if provided, must be non-zero.\n", + COLVARS_INPUT_ERROR); } } @@ -1266,14 +1107,14 @@ colvar::eigenvector::eigenvector(std::string const &conf) } if (ref_pos.size() == 0) { - cvm::error("Error: reference positions were not provided.\n", COLVARS_INPUT_ERROR); - return; + error_code |= + cvm::error("Error: reference positions were not provided.\n", COLVARS_INPUT_ERROR); } if (ref_pos.size() != atoms->size()) { - cvm::error("Error: reference positions do not " - "match the number of requested atoms.\n", COLVARS_INPUT_ERROR); - return; + error_code |= cvm::error("Error: reference positions do not " + "match the number of requested atoms.\n", + COLVARS_INPUT_ERROR); } // save for later the geometric center of the provided positions (may not be the origin) @@ -1295,13 +1136,8 @@ colvar::eigenvector::eigenvector(std::string const &conf) atoms->center_ref_pos(); atoms->disable(f_ag_fit_gradients); // cancel out if group is fitted on itself // and cvc is translationally invariant - - // request the calculation of the derivatives of the rotation defined by the atom group - atoms->rot.request_group1_gradients(atoms->size()); - // request derivatives of optimal rotation wrt reference coordinates for Jacobian: - // this is only required for ABF, but we do both groups here for better caching - atoms->rot.request_group2_gradients(atoms->size()); } + atoms->setup_rotation_derivative(); { bool const b_inline = get_keyval(conf, "vector", eigenvec, eigenvec); @@ -1309,9 +1145,8 @@ colvar::eigenvector::eigenvector(std::string const &conf) if (b_inline) { cvm::log("Using vector components from input file.\n"); if (eigenvec.size() != atoms->size()) { - cvm::error("Error: vector components do not " - "match the number of requested atoms->\n"); - return; + error_code |= cvm::error("Error: vector components do not " + "match the number of requested atoms->\n", COLVARS_INPUT_ERROR); } } @@ -1319,8 +1154,9 @@ colvar::eigenvector::eigenvector(std::string const &conf) if (get_keyval(conf, "vectorFile", file_name)) { if (b_inline) { - cvm::error("Error: vector and vectorFile cannot be specified at the same time.\n"); - return; + error_code |= + cvm::error("Error: vector and vectorFile cannot be specified at the same time.\n", + COLVARS_INPUT_ERROR); } std::string file_col; @@ -1329,8 +1165,8 @@ colvar::eigenvector::eigenvector(std::string const &conf) // use PDB flags if column is provided bool found = get_keyval(conf, "vectorColValue", file_col_value, 0.0); if (found && file_col_value==0.0) { - cvm::error("Error: vectorColValue, if provided, must be non-zero.\n"); - return; + error_code |= cvm::error("Error: vectorColValue, if provided, must be non-zero.\n", + COLVARS_INPUT_ERROR); } } @@ -1341,9 +1177,8 @@ colvar::eigenvector::eigenvector(std::string const &conf) } if (!ref_pos.size() || !eigenvec.size()) { - cvm::error("Error: both reference coordinates" - "and eigenvector must be defined.\n"); - return; + error_code |= cvm::error("Error: both reference coordinates and eigenvector must be defined.\n", + COLVARS_INPUT_ERROR); } cvm::atom_pos eig_center(0.0, 0.0, 0.0); @@ -1367,8 +1202,9 @@ colvar::eigenvector::eigenvector(std::string const &conf) } if (atoms->is_enabled(f_ag_rotate)) { atoms->rot.calc_optimal_rotation(eigenvec, ref_pos); + const auto rot_mat = atoms->rot.matrix(); for (size_t i = 0; i < atoms->size(); i++) { - eigenvec[i] = atoms->rot.rotate(eigenvec[i]); + eigenvec[i] = rot_mat * eigenvec[i]; } } cvm::log("\"differenceVector\" is on: subtracting the reference positions from the provided vector: v = x_vec - x_ref.\n"); @@ -1416,6 +1252,8 @@ colvar::eigenvector::eigenvector(std::string const &conf) cvm::log("The norm of the vector is |v| = "+ cvm::to_str(1.0/cvm::sqrt(eigenvec_invnorm2))+".\n"); } + + return error_code; } @@ -1436,13 +1274,6 @@ void colvar::eigenvector::calc_gradients() } -void colvar::eigenvector::apply_force(colvarvalue const &force) -{ - if (!atoms->noforce) - atoms->apply_colvar_force(force.real_value); -} - - void colvar::eigenvector::calc_force_invgrads() { atoms->read_total_forces(); @@ -1466,12 +1297,14 @@ void colvar::eigenvector::calc_Jacobian_derivative() cvm::real sum = 0.0; + cvm::vector1d dq_1; + atoms->rot_deriv->prepare_derivative(rotation_derivative_dldq::use_dq); for (size_t ia = 0; ia < atoms->size(); ia++) { // Gradient of optimal quaternion wrt current Cartesian position // trick: d(R^-1)/dx = d(R^t)/dx = (dR/dx)^t // we can just transpose the derivatives of the direct matrix - cvm::vector1d &dq_1 = atoms->rot.dQ0_1[ia]; + atoms->rot_deriv->calc_derivative_wrt_group1(ia, nullptr, &dq_1); g11 = 2.0 * quat0[1]*dq_1[1]; g22 = 2.0 * quat0[2]*dq_1[2]; @@ -1506,14 +1339,18 @@ void colvar::eigenvector::calc_Jacobian_derivative() } -simple_scalar_dist_functions(eigenvector) - - -colvar::cartesian::cartesian(std::string const &conf) - : cvc(conf) +colvar::cartesian::cartesian() { set_function_type("cartesian"); + x.type(colvarvalue::type_vector); + disable(f_cvc_explicit_gradient); +} + + +int colvar::cartesian::init(std::string const &conf) +{ + int error_code = cvc::init(conf); atoms = parse_group(conf, "atoms"); @@ -1528,14 +1365,15 @@ colvar::cartesian::cartesian(std::string const &conf) if (use_z) axes.push_back(2); if (axes.size() == 0) { - cvm::error("Error: a \"cartesian\" component was defined with all three axes disabled.\n"); - return; + error_code |= + cvm::error("Error: a \"cartesian\" component was defined with all three axes disabled.\n", + COLVARS_INPUT_ERROR); } - x.type(colvarvalue::type_vector); - disable(f_cvc_explicit_gradient); // Don't try to access atoms if creation of the atom group failed - if (atoms != NULL) x.vector1d_value.resize(atoms->size() * axes.size()); + if (atoms) x.vector1d_value.resize(atoms->size() * axes.size()); + + return error_code; } @@ -1573,3 +1411,24 @@ void colvar::cartesian::apply_force(colvarvalue const &force) } } } + + +cvm::real colvar::cartesian::dist2(colvarvalue const &x1, colvarvalue const &x2) const +{ + return (x1.vector1d_value - x2.vector1d_value).norm2(); +} + + +colvarvalue colvar::cartesian::dist2_lgrad(colvarvalue const &x1, colvarvalue const &x2) const +{ + return 2.0 * (x1.vector1d_value - x2.vector1d_value); +} + + +colvarvalue colvar::cartesian::dist2_rgrad(colvarvalue const &x1, colvarvalue const &x2) const +{ + return cartesian::dist2_lgrad(x1, x2); +} + + +void colvar::cartesian::wrap(colvarvalue & /* x_unwrapped */) const {} diff --git a/lib/colvars/colvarcomp_gpath.cpp b/lib/colvars/colvarcomp_gpath.cpp index c73ab4f6c1..46d6b8e5a8 100644 --- a/lib/colvars/colvarcomp_gpath.cpp +++ b/lib/colvars/colvarcomp_gpath.cpp @@ -1,4 +1,4 @@ -#if (__cplusplus >= 201103L) +// -*- c++ -*- // This file is part of the Collective Variables module (Colvars). // The original version of Colvars and its updates are located at: @@ -10,17 +10,29 @@ #include #include #include -#include #include #include #include "colvarmodule.h" #include "colvarvalue.h" -#include "colvarparse.h" #include "colvar.h" #include "colvarcomp.h" -colvar::CartesianBasedPath::CartesianBasedPath(std::string const &conf): cvc(conf), atoms(nullptr), reference_frames(0) { + + +colvar::CartesianBasedPath::CartesianBasedPath() +{ + x.type(colvarvalue::type_scalar); + // Don't use implicit gradient + enable(f_cvc_explicit_gradient); +} + + +int colvar::CartesianBasedPath::init(std::string const &conf) +{ + int error_code = cvc::init(conf); + if (error_code != COLVARS_OK) return error_code; + // Parse selected atoms atoms = parse_group(conf, "atoms"); has_user_defined_fitting = false; @@ -31,13 +43,12 @@ colvar::CartesianBasedPath::CartesianBasedPath(std::string const &conf): cvc(con // Lookup reference column of PDB // Copied from the RMSD class std::string reference_column; - double reference_column_value; + double reference_column_value = 0.0; if (get_keyval(conf, "refPositionsCol", reference_column, std::string(""))) { - bool found = get_keyval(conf, "refPositionsColValue", reference_column_value, 0.0); + bool found = get_keyval(conf, "refPositionsColValue", reference_column_value, reference_column_value); if (found && reference_column_value == 0.0) { - cvm::error("Error: refPositionsColValue, " - "if provided, must be non-zero.\n"); - return; + return cvm::error("Error: refPositionsColValue, if provided, must be non-zero.\n", + COLVARS_INPUT_ERROR); } } // Lookup all reference frames @@ -66,9 +77,6 @@ colvar::CartesianBasedPath::CartesianBasedPath(std::string const &conf): cvc(con tmp_atoms->ref_pos = reference_frames[i_frame]; tmp_atoms->center_ref_pos(); tmp_atoms->enable(f_ag_fit_gradients); - tmp_atoms->rot.request_group1_gradients(tmp_atoms->size()); - tmp_atoms->rot.request_group2_gradients(tmp_atoms->size()); - comp_atoms.push_back(tmp_atoms); } else { // parse a group of atoms for fitting std::string fitting_group_name = std::string("fittingAtoms") + cvm::to_str(i_frame); @@ -91,15 +99,13 @@ colvar::CartesianBasedPath::CartesianBasedPath(std::string const &conf): cvc(con tmp_atoms->enable(f_ag_fit_gradients); tmp_atoms->enable(f_ag_fitting_group); tmp_atoms->fitting_group = tmp_fitting_atoms; - tmp_atoms->rot.request_group1_gradients(tmp_fitting_atoms->size()); - tmp_atoms->rot.request_group2_gradients(tmp_fitting_atoms->size()); reference_fitting_frames.push_back(reference_fitting_position); - comp_atoms.push_back(tmp_atoms); } + tmp_atoms->setup_rotation_derivative(); + comp_atoms.push_back(tmp_atoms); } - x.type(colvarvalue::type_scalar); - // Don't use implicit gradient - enable(f_cvc_explicit_gradient); + + return error_code; } colvar::CartesianBasedPath::~CartesianBasedPath() { @@ -125,8 +131,60 @@ void colvar::CartesianBasedPath::computeDistanceToReferenceFrames(std::vector& result) { + for (size_t i_frame = 0; i_frame < reference_frames.size() - 1; ++i_frame) { + std::vector this_frame_atom_pos(reference_frames[i_frame].size()); + std::vector next_frame_atom_pos(reference_frames[i_frame + 1].size()); + cvm::real frame_rmsd = 0.0; + const size_t this_index = i_frame; + const size_t next_index = i_frame + 1; + // compute COM of two successive images, respectively + cvm::atom_pos reference_cog_this, reference_cog_next; + for (size_t i_atom = 0; i_atom < atoms->size(); ++i_atom) { + reference_cog_this += reference_frames[this_index][i_atom]; + reference_cog_next += reference_frames[next_index][i_atom]; + } + reference_cog_this /= reference_frames[this_index].size(); + reference_cog_next /= reference_frames[next_index].size(); + // move all atoms to COM + for (size_t i_atom = 0; i_atom < atoms->size(); ++i_atom) { + this_frame_atom_pos[i_atom] = reference_frames[this_index][i_atom] - reference_cog_this; + next_frame_atom_pos[i_atom] = reference_frames[next_index][i_atom] - reference_cog_next; + } + cvm::rotation rot_this_to_next; + // compute the optimal rotation + rot_this_to_next.calc_optimal_rotation(this_frame_atom_pos, next_frame_atom_pos); + // compute rmsd between reference frames + for (size_t i_atom = 0; i_atom < atoms->size(); ++i_atom) { + frame_rmsd += (rot_this_to_next.q.rotate(this_frame_atom_pos[i_atom]) - next_frame_atom_pos[i_atom]).norm2(); + } + frame_rmsd /= cvm::real(atoms->size()); + frame_rmsd = cvm::sqrt(frame_rmsd); + result[i_frame] = frame_rmsd; + } +} + + +void colvar::CartesianBasedPath::apply_force(colvarvalue const &force) +{ + cvm::error("Error: using apply_force() in a component of type CartesianBasedPath, which is abstract.\n", + COLVARS_BUG_ERROR); +} + + + +colvar::gspath::gspath() +{ set_function_type("gspath"); +} + + +int colvar::gspath::init(std::string const &conf) +{ + int error_code = CartesianBasedPath::init(conf); + if (error_code != COLVARS_OK) return error_code; + get_keyval(conf, "useSecondClosestFrame", use_second_closest_frame, true); if (use_second_closest_frame == true) { cvm::log(std::string("Geometric path s(σ) will use the second closest frame to compute s_(m-1)\n")); @@ -140,12 +198,14 @@ colvar::gspath::gspath(std::string const &conf): CartesianBasedPath(conf) { cvm::log(std::string("Geometric path s(σ) will use the neighbouring frame to compute s_(m+1)\n")); } if (total_reference_frames < 2) { - cvm::error("Error: you have specified " + cvm::to_str(total_reference_frames) + " reference frames, but gspath requires at least 2 frames.\n"); - return; + return cvm::error("Error: you have specified " + cvm::to_str(total_reference_frames) + + " reference frames, but gspath requires at least 2 frames.\n", + COLVARS_INPUT_ERROR); } GeometricPathCV::GeometricPathBase::initialize(atoms->size(), cvm::atom_pos(), total_reference_frames, use_second_closest_frame, use_third_closest_frame); cvm::log(std::string("Geometric pathCV(s) is initialized.\n")); cvm::log(std::string("Geometric pathCV(s) loaded ") + cvm::to_str(reference_frames.size()) + std::string(" frames.\n")); + return error_code; } void colvar::gspath::updateDistanceToReferenceFrames() { @@ -192,8 +252,9 @@ void colvar::gspath::prepareVectors() { } else { rot_v3.calc_optimal_rotation(tmp_reference_frame_1, tmp_reference_frame_2); } + const auto rot_mat_v3 = rot_v3.matrix(); for (i_atom = 0; i_atom < atoms->size(); ++i_atom) { - v3[i_atom] = rot_v3.q.rotate(tmp_reference_frame_1[i_atom]) - tmp_reference_frame_2[i_atom]; + v3[i_atom] = rot_mat_v3 * tmp_reference_frame_1[i_atom] - tmp_reference_frame_2[i_atom]; } } else { cvm::atom_pos reference_cog_1, reference_cog_3; @@ -227,9 +288,10 @@ void colvar::gspath::prepareVectors() { } else { rot_v3.calc_optimal_rotation(tmp_reference_frame_1, tmp_reference_frame_3); } + const auto rot_mat_v3 = rot_v3.matrix(); for (i_atom = 0; i_atom < atoms->size(); ++i_atom) { // v3 = s_(m+1) - s_m - v3[i_atom] = tmp_reference_frame_3[i_atom] - rot_v3.q.rotate(tmp_reference_frame_1[i_atom]); + v3[i_atom] = tmp_reference_frame_3[i_atom] - rot_mat_v3 * tmp_reference_frame_1[i_atom]; } } } @@ -267,8 +329,17 @@ void colvar::gspath::apply_force(colvarvalue const &force) { (*(comp_atoms[min_frame_index_2])).apply_colvar_force(F); } -colvar::gzpath::gzpath(std::string const &conf): CartesianBasedPath(conf) { + +colvar::gzpath::gzpath() +{ set_function_type("gzpath"); +} + +int colvar::gzpath::init(std::string const &conf) +{ + int error_code = CartesianBasedPath::init(conf); + if (error_code != COLVARS_OK) return error_code; + get_keyval(conf, "useSecondClosestFrame", use_second_closest_frame, true); if (use_second_closest_frame == true) { cvm::log(std::string("Geometric path z(σ) will use the second closest frame to compute s_(m-1)\n")); @@ -287,13 +358,15 @@ colvar::gzpath::gzpath(std::string const &conf): CartesianBasedPath(conf) { cvm::log(std::string("Geometric path z(σ) will use the square of distance from current frame to path compute z\n")); } if (total_reference_frames < 2) { - cvm::error("Error: you have specified " + cvm::to_str(total_reference_frames) + " reference frames, but gzpath requires at least 2 frames.\n"); - return; + return cvm::error("Error: you have specified " + cvm::to_str(total_reference_frames) + + " reference frames, but gzpath requires at least 2 frames.\n", + COLVARS_INPUT_ERROR); } GeometricPathCV::GeometricPathBase::initialize(atoms->size(), cvm::atom_pos(), total_reference_frames, use_second_closest_frame, use_third_closest_frame, b_use_z_square); // Logging cvm::log(std::string("Geometric pathCV(z) is initialized.\n")); cvm::log(std::string("Geometric pathCV(z) loaded ") + cvm::to_str(reference_frames.size()) + std::string(" frames.\n")); + return error_code; } void colvar::gzpath::updateDistanceToReferenceFrames() { @@ -335,12 +408,13 @@ void colvar::gzpath::prepareVectors() { } else { rot_v4.calc_optimal_rotation(tmp_reference_frame_1, tmp_reference_frame_2); } + const auto rot_mat_v4 = rot_v4.matrix(); for (i_atom = 0; i_atom < atoms->size(); ++i_atom) { v1[i_atom] = reference_frames[min_frame_index_1][i_atom] - (*(comp_atoms[min_frame_index_1]))[i_atom].pos; v2[i_atom] = (*(comp_atoms[min_frame_index_2]))[i_atom].pos - reference_frames[min_frame_index_2][i_atom]; // v4 only computes in gzpath // v4 = s_m - s_(m-1) - v4[i_atom] = rot_v4.q.rotate(tmp_reference_frame_1[i_atom]) - tmp_reference_frame_2[i_atom]; + v4[i_atom] = rot_mat_v4 * tmp_reference_frame_1[i_atom] - tmp_reference_frame_2[i_atom]; } if (min_frame_index_3 < 0 || min_frame_index_3 > M) { v3 = v4; @@ -368,9 +442,10 @@ void colvar::gzpath::prepareVectors() { } else { rot_v3.calc_optimal_rotation(tmp_reference_frame_1, tmp_reference_frame_3); } + const auto rot_mat_v3 = rot_v3.matrix(); for (i_atom = 0; i_atom < atoms->size(); ++i_atom) { // v3 = s_(m+1) - s_m - v3[i_atom] = tmp_reference_frame_3[i_atom] - rot_v3.q.rotate(tmp_reference_frame_1[i_atom]); + v3[i_atom] = tmp_reference_frame_3[i_atom] - rot_mat_v3 * tmp_reference_frame_1[i_atom]; } } } @@ -399,14 +474,26 @@ void colvar::gzpath::apply_force(colvarvalue const &force) { } -colvar::CVBasedPath::CVBasedPath(std::string const &conf): cvc(conf) { +colvar::CVBasedPath::CVBasedPath() +{ + set_function_type("gspathCV"); + x.type(colvarvalue::type_scalar); +} + + +int colvar::CVBasedPath::init(std::string const &conf) +{ + int error_code = cvc::init(conf); + if (error_code != COLVARS_OK) return error_code; + // Lookup all available sub-cvcs for (auto it_cv_map = colvar::get_global_cvc_map().begin(); it_cv_map != colvar::get_global_cvc_map().end(); ++it_cv_map) { if (key_lookup(conf, it_cv_map->first.c_str())) { std::vector sub_cvc_confs; get_key_string_multi_value(conf, it_cv_map->first.c_str(), sub_cvc_confs); for (auto it_sub_cvc_conf = sub_cvc_confs.begin(); it_sub_cvc_conf != sub_cvc_confs.end(); ++it_sub_cvc_conf) { - cv.push_back((it_cv_map->second)(*(it_sub_cvc_conf))); + cv.push_back((it_cv_map->second)()); + cv.back()->init(*(it_sub_cvc_conf)); } } } @@ -429,7 +516,7 @@ colvar::CVBasedPath::CVBasedPath(std::string const &conf): cvc(conf) { cvm::log(std::string("Reading path file: ") + path_filename + std::string("\n")); auto &ifs_path = cvm::main()->proxy->input_stream(path_filename); if (!ifs_path) { - return; + return COLVARS_INPUT_ERROR; } std::string line; const std::string token(" "); @@ -450,8 +537,8 @@ colvar::CVBasedPath::CVBasedPath(std::string const &conf): cvc(conf) { cvm::log(cvm::to_str(tmp_cv[i_cv][i - start_index])); } } else { - cvm::error("Error: incorrect format of path file.\n"); - return; + error_code = cvm::error("Error: incorrect format of path file.\n", COLVARS_INPUT_ERROR); + return error_code; } } if (!fields.empty()) { @@ -461,15 +548,18 @@ colvar::CVBasedPath::CVBasedPath(std::string const &conf): cvc(conf) { } cvm::main()->proxy->close_input_stream(path_filename); if (total_reference_frames <= 1) { - cvm::error("Error: there is only 1 or 0 reference frame, which doesn't constitute a path.\n"); - return; + error_code = cvm::error( + "Error: there is only 1 or 0 reference frame, which doesn't constitute a path.\n", + COLVARS_INPUT_ERROR); + return error_code; } if (cv.size() == 0) { - cvm::error("Error: the CV " + name + - " expects one or more nesting components.\n"); - return; + error_code = + cvm::error("Error: the CV " + name + " expects one or more nesting components.\n", + COLVARS_INPUT_ERROR); + return error_code; } - x.type(colvarvalue::type_scalar); + use_explicit_gradients = true; for (size_t i_cv = 0; i_cv < cv.size(); ++i_cv) { if (!cv[i_cv]->is_enabled(f_cvc_explicit_gradient)) { @@ -479,6 +569,8 @@ colvar::CVBasedPath::CVBasedPath(std::string const &conf): cvc(conf) { if (!use_explicit_gradients) { disable(f_cvc_explicit_gradient); } + + return error_code; } void colvar::CVBasedPath::computeDistanceToReferenceFrames(std::vector& result) { @@ -548,8 +640,47 @@ colvar::CVBasedPath::~CVBasedPath() { atom_groups.clear(); } -colvar::gspathCV::gspathCV(std::string const &conf): CVBasedPath(conf) { + +void colvar::CVBasedPath::apply_force(colvarvalue const &force) +{ + cvm::error("Error: using apply_force() in a component of type CVBasedPath, which is abstract.\n", + COLVARS_BUG_ERROR); +} + + +cvm::real colvar::CVBasedPath::dist2(colvarvalue const &x1, colvarvalue const &x2) const +{ + return x1.dist2(x2); +} + + +colvarvalue colvar::CVBasedPath::dist2_lgrad(colvarvalue const &x1, colvarvalue const &x2) const +{ + return x1.dist2_grad(x2); +} + + +colvarvalue colvar::CVBasedPath::dist2_rgrad(colvarvalue const &x1, colvarvalue const &x2) const +{ + return x2.dist2_grad(x1); +} + + +void colvar::CVBasedPath::wrap(colvarvalue & /* x_unwrapped */) const {} + + + +colvar::gspathCV::gspathCV() +{ set_function_type("gspathCV"); + x.type(colvarvalue::type_scalar); +} + +int colvar::gspathCV::init(std::string const &conf) +{ + int error_code = CVBasedPath::init(conf); + if (error_code != COLVARS_OK) return error_code; + cvm::log(std::string("Total number of frames: ") + cvm::to_str(total_reference_frames) + std::string("\n")); // Initialize variables for future calculation get_keyval(conf, "useSecondClosestFrame", use_second_closest_frame, true); @@ -565,11 +696,10 @@ colvar::gspathCV::gspathCV(std::string const &conf): CVBasedPath(conf) { cvm::log(std::string("Geometric path s(σ) will use the neighbouring frame to compute s_(m+1)\n")); } if (total_reference_frames < 2) { - cvm::error("Error: you have specified " + cvm::to_str(total_reference_frames) + " reference frames, but gspathCV requires at least 2 frames.\n"); - return; + return cvm::error("Error: you have specified " + cvm::to_str(total_reference_frames) + " reference frames, but gspathCV requires at least 2 frames.\n", COLVARS_INPUT_ERROR); } GeometricPathCV::GeometricPathBase::initialize(cv.size(), ref_cv[0], total_reference_frames, use_second_closest_frame, use_third_closest_frame); - x.type(colvarvalue::type_scalar); + return error_code; } colvar::gspathCV::~gspathCV() {} @@ -671,8 +801,16 @@ void colvar::gspathCV::apply_force(colvarvalue const &force) { } } -colvar::gzpathCV::gzpathCV(std::string const &conf): CVBasedPath(conf) { +colvar::gzpathCV::gzpathCV() +{ set_function_type("gzpathCV"); +} + +int colvar::gzpathCV::init(std::string const &conf) { + + int error_code = CVBasedPath::init(conf); + if (error_code != COLVARS_OK) return error_code; + cvm::log(std::string("Total number of frames: ") + cvm::to_str(total_reference_frames) + std::string("\n")); // Initialize variables for future calculation M = cvm::real(total_reference_frames - 1); @@ -695,11 +833,13 @@ colvar::gzpathCV::gzpathCV(std::string const &conf): CVBasedPath(conf) { cvm::log(std::string("Geometric path z(σ) will use the square of distance from current frame to path compute z\n")); } if (total_reference_frames < 2) { - cvm::error("Error: you have specified " + cvm::to_str(total_reference_frames) + " reference frames, but gzpathCV requires at least 2 frames.\n"); - return; + return cvm::error("Error: you have specified " + cvm::to_str(total_reference_frames) + + " reference frames, but gzpathCV requires at least 2 frames.\n", + COLVARS_INPUT_ERROR); } GeometricPathCV::GeometricPathBase::initialize(cv.size(), ref_cv[0], total_reference_frames, use_second_closest_frame, use_third_closest_frame, b_use_z_square); - x.type(colvarvalue::type_scalar); + + return error_code; } colvar::gzpathCV::~gzpathCV() { @@ -794,5 +934,3 @@ void colvar::gzpathCV::apply_force(colvarvalue const &force) { } } } - -#endif diff --git a/lib/colvars/colvarcomp_neuralnetwork.cpp b/lib/colvars/colvarcomp_neuralnetwork.cpp index 98bd8cddd5..2d2f89d5f5 100644 --- a/lib/colvars/colvarcomp_neuralnetwork.cpp +++ b/lib/colvars/colvarcomp_neuralnetwork.cpp @@ -1,16 +1,31 @@ -#if (__cplusplus >= 201103L) +// -*- c++ -*- + +// This file is part of the Collective Variables module (Colvars). +// The original version of Colvars and its updates are located at: +// https://github.com/Colvars/colvars +// Please update all Colvars source files before making any changes. +// If you wish to distribute your changes, please submit them to the +// Colvars repository at GitHub. #include "colvarmodule.h" #include "colvarvalue.h" -#include "colvarparse.h" #include "colvar.h" #include "colvarcomp.h" #include "colvar_neuralnetworkcompute.h" using namespace neuralnetworkCV; -colvar::neuralNetwork::neuralNetwork(std::string const &conf): linearCombination(conf) { + +colvar::neuralNetwork::neuralNetwork() +{ set_function_type("neuralNetwork"); +} + + +int colvar::neuralNetwork::init(std::string const &conf) +{ + int error_code = linearCombination::init(conf); + if (error_code != COLVARS_OK) return error_code; // the output of neural network consists of multiple values // read "output_component" key to determine it get_keyval(conf, "output_component", m_output_index); @@ -59,8 +74,8 @@ colvar::neuralNetwork::neuralNetwork(std::string const &conf): linearCombination std::string function_name; get_keyval(conf, lookup_key.c_str(), function_name, std::string("")); if (activation_function_map.find(function_name) == activation_function_map.end()) { - cvm::error("Unknown activation function name: \"" + function_name + "\".\n"); - return; + return cvm::error("Unknown activation function name: \"" + function_name + "\".\n", + COLVARS_INPUT_ERROR); } activation_functions.push_back(std::make_pair(false, function_name)); cvm::log(std::string{"The activation function for layer["} + cvm::to_str(num_activation_functions + 1) + std::string{"] is "} + function_name + '\n'); @@ -79,11 +94,13 @@ colvar::neuralNetwork::neuralNetwork(std::string const &conf): linearCombination } // expect the three numbers are equal if ((num_layers_weight != num_layers_bias) || (num_layers_bias != num_activation_functions)) { - cvm::error("Error: the numbers of weights, biases and activation functions do not match.\n"); - return; + return cvm::error( + "Error: the numbers of weights, biases and activation functions do not match.\n", + COLVARS_INPUT_ERROR); } // nn = std::make_unique(); // std::make_unique is only available in C++14 + if (nn) nn.reset(); nn = std::unique_ptr(new neuralnetworkCV::neuralNetworkCompute()); for (size_t i_layer = 0; i_layer < num_layers_weight; ++i_layer) { denseLayer d; @@ -93,8 +110,9 @@ colvar::neuralNetwork::neuralNetwork(std::string const &conf): linearCombination try { d = denseLayer(weight_files[i_layer], bias_files[i_layer], activation_functions[i_layer].second); } catch (std::exception &ex) { - cvm::error("Error on initializing layer " + cvm::to_str(i_layer) + " (" + ex.what() + ")\n", COLVARS_INPUT_ERROR); - return; + return cvm::error("Error on initializing layer " + cvm::to_str(i_layer) + + " (" + ex.what() + ")\n", + COLVARS_INPUT_ERROR); } } else { #endif @@ -104,8 +122,9 @@ colvar::neuralNetwork::neuralNetwork(std::string const &conf): linearCombination try { d = denseLayer(weight_files[i_layer], bias_files[i_layer], f, df); } catch (std::exception &ex) { - cvm::error("Error on initializing layer " + cvm::to_str(i_layer) + " (" + ex.what() + ")\n", COLVARS_INPUT_ERROR); - return; + return cvm::error("Error on initializing layer " + cvm::to_str(i_layer) + + " (" + ex.what() + ")\n", + COLVARS_INPUT_ERROR); } #ifdef LEPTON } @@ -123,11 +142,11 @@ colvar::neuralNetwork::neuralNetwork(std::string const &conf): linearCombination } } } else { - cvm::error("Error: error on adding a new dense layer.\n"); - return; + return cvm::error("Error: error on adding a new dense layer.\n", COLVARS_INPUT_ERROR); } } nn->input().resize(cv.size()); + return error_code; } colvar::neuralNetwork::~neuralNetwork() { @@ -185,4 +204,24 @@ void colvar::neuralNetwork::apply_force(colvarvalue const &force) { } } -#endif + +cvm::real colvar::neuralNetwork::dist2(colvarvalue const &x1, colvarvalue const &x2) const +{ + return x1.dist2(x2); +} + + +colvarvalue colvar::neuralNetwork::dist2_lgrad(colvarvalue const &x1, colvarvalue const &x2) const +{ + return x1.dist2_grad(x2); +} + + +colvarvalue colvar::neuralNetwork::dist2_rgrad(colvarvalue const &x1, colvarvalue const &x2) const +{ + return x2.dist2_grad(x1); +} + + + +void colvar::neuralNetwork::wrap(colvarvalue & /* x_unwrapped */) const {} diff --git a/lib/colvars/colvarcomp_protein.cpp b/lib/colvars/colvarcomp_protein.cpp index 80ef9b855c..f782095148 100644 --- a/lib/colvars/colvarcomp_protein.cpp +++ b/lib/colvars/colvarcomp_protein.cpp @@ -11,19 +11,23 @@ #include "colvarmodule.h" #include "colvarvalue.h" -#include "colvarparse.h" #include "colvar.h" #include "colvarcomp.h" -colvar::alpha_angles::alpha_angles(std::string const &conf) - : cvc(conf) +colvar::alpha_angles::alpha_angles() { set_function_type("alpha"); enable(f_cvc_explicit_gradient); x.type(colvarvalue::type_scalar); - colvarproxy *proxy = cvm::main()->proxy; + r0 = proxy->angstrom_to_internal(3.3); +} + + +int colvar::alpha_angles::init(std::string const &conf) +{ + int error_code = cvc::init(conf); std::string segment_id; get_keyval(conf, "psfSegID", segment_id, std::string("MAIN")); @@ -44,29 +48,29 @@ colvar::alpha_angles::alpha_angles(std::string const &conf) } } } else { - cvm::error("Error: no residues defined in \"residueRange\".\n"); - return; + error_code |= + cvm::error("Error: no residues defined in \"residueRange\".\n", COLVARS_INPUT_ERROR); } } if (residues.size() < 5) { - cvm::error("Error: not enough residues defined in \"residueRange\".\n"); - return; + error_code |= cvm::error("Error: not enough residues defined in \"residueRange\".\n", + COLVARS_INPUT_ERROR); } std::string const &sid = segment_id; std::vector const &r = residues; - get_keyval(conf, "hBondCoeff", hb_coeff, 0.5); - if ( (hb_coeff < 0.0) || (hb_coeff > 1.0) ) { - cvm::error("Error: hBondCoeff must be defined between 0 and 1.\n"); - return; + get_keyval(conf, "hBondCoeff", hb_coeff, hb_coeff); + if ((hb_coeff < 0.0) || (hb_coeff > 1.0)) { + error_code |= + cvm::error("Error: hBondCoeff must be defined between 0 and 1.\n", COLVARS_INPUT_ERROR); } - get_keyval(conf, "angleRef", theta_ref, 88.0); - get_keyval(conf, "angleTol", theta_tol, 15.0); + get_keyval(conf, "angleRef", theta_ref, theta_ref); + get_keyval(conf, "angleTol", theta_tol, theta_tol); if (hb_coeff < 1.0) { @@ -84,11 +88,9 @@ colvar::alpha_angles::alpha_angles(std::string const &conf) } { - cvm::real r0; - size_t en, ed; - get_keyval(conf, "hBondCutoff", r0, proxy->angstrom_to_internal(3.3)); - get_keyval(conf, "hBondExpNumer", en, 6); - get_keyval(conf, "hBondExpDenom", ed, 8); + get_keyval(conf, "hBondCutoff", r0, r0); + get_keyval(conf, "hBondExpNumer", en, en); + get_keyval(conf, "hBondExpDenom", ed, ed); if (hb_coeff > 0.0) { @@ -103,15 +105,8 @@ colvar::alpha_angles::alpha_angles(std::string const &conf) cvm::log("The hBondCoeff specified will disable the hydrogen bond terms.\n"); } } -} - -colvar::alpha_angles::alpha_angles() - : cvc() -{ - set_function_type("alphaAngles"); - enable(f_cvc_explicit_gradient); - x.type(colvarvalue::type_scalar); + return error_code; } @@ -273,24 +268,27 @@ void colvar::alpha_angles::apply_force(colvarvalue const &force) } -simple_scalar_dist_functions(alpha_angles) - ////////////////////////////////////////////////////////////////////// // dihedral principal component ////////////////////////////////////////////////////////////////////// -colvar::dihedPC::dihedPC(std::string const &conf) - : cvc(conf) +colvar::dihedPC::dihedPC() { - if (cvm::debug()) - cvm::log("Initializing dihedral PC object.\n"); - set_function_type("dihedPC"); // Supported through references to atom groups of children cvcs enable(f_cvc_explicit_gradient); x.type(colvarvalue::type_scalar); +} + + +int colvar::dihedPC::init(std::string const &conf) +{ + int error_code = cvc::init(conf); + + if (cvm::debug()) + cvm::log("Initializing dihedral PC object.\n"); std::string segment_id; get_keyval(conf, "psfSegID", segment_id, std::string("MAIN")); @@ -311,14 +309,14 @@ colvar::dihedPC::dihedPC(std::string const &conf) } } } else { - cvm::error("Error: no residues defined in \"residueRange\".\n"); - return; + error_code |= + cvm::error("Error: no residues defined in \"residueRange\".\n", COLVARS_INPUT_ERROR); } } if (residues.size() < 2) { - cvm::error("Error: dihedralPC requires at least two residues.\n"); - return; + error_code |= + cvm::error("Error: dihedralPC requires at least two residues.\n", COLVARS_INPUT_ERROR); } std::string const &sid = segment_id; @@ -329,15 +327,15 @@ colvar::dihedPC::dihedPC(std::string const &conf) if (get_keyval(conf, "vectorFile", vecFileName, vecFileName)) { get_keyval(conf, "vectorNumber", vecNumber, 0); if (vecNumber < 1) { - cvm::error("A positive value of vectorNumber is required."); - return; + error_code |= + cvm::error("A positive value of vectorNumber is required.", COLVARS_INPUT_ERROR); } std::istream &vecFile = cvm::main()->proxy->input_stream(vecFileName, "dihedral PCA vector file"); if (!vecFile) { - return; + return COLVARS_INPUT_ERROR; } // TODO: adapt to different formats by setting this flag @@ -383,11 +381,10 @@ colvar::dihedPC::dihedPC(std::string const &conf) } if ( coeffs.size() != 4 * (residues.size() - 1)) { - cvm::error("Error: wrong number of coefficients: " + - cvm::to_str(coeffs.size()) + ". Expected " + - cvm::to_str(4 * (residues.size() - 1)) + - " (4 coeffs per residue, minus one residue).\n"); - return; + error_code |= cvm::error("Error: wrong number of coefficients: " + cvm::to_str(coeffs.size()) + + ". Expected " + cvm::to_str(4 * (residues.size() - 1)) + + " (4 coeffs per residue, minus one residue).\n", + COLVARS_INPUT_ERROR); } for (size_t i = 0; i < residues.size()-1; i++) { @@ -413,16 +410,8 @@ colvar::dihedPC::dihedPC(std::string const &conf) if (cvm::debug()) cvm::log("Done initializing dihedPC object.\n"); -} - -colvar::dihedPC::dihedPC() - : cvc() -{ - set_function_type("dihedPC"); - // Supported through references to atom groups of children cvcs - enable(f_cvc_explicit_gradient); - x.type(colvarvalue::type_scalar); + return error_code; } @@ -491,6 +480,3 @@ void colvar::dihedPC::apply_force(colvarvalue const &force) coeffs[2*i+1] * dsindt) * force); } } - - -simple_scalar_dist_functions(dihedPC) diff --git a/lib/colvars/colvarcomp_rotations.cpp b/lib/colvars/colvarcomp_rotations.cpp index f469174a62..a04ace851a 100644 --- a/lib/colvars/colvarcomp_rotations.cpp +++ b/lib/colvars/colvarcomp_rotations.cpp @@ -9,27 +9,39 @@ #include "colvarmodule.h" #include "colvarvalue.h" -#include "colvarparse.h" #include "colvar.h" #include "colvarcomp.h" +#include "colvar_rotation_derivative.h" +struct colvar::orientation::rotation_derivative_impl_: public rotation_derivative { +public: + rotation_derivative_impl_(colvar::orientation* orientation_cvc): + rotation_derivative( + orientation_cvc->rot, orientation_cvc->ref_pos, orientation_cvc->shifted_pos) {} +}; -colvar::orientation::orientation(std::string const &conf) - : cvc() + +colvar::orientation::orientation() { set_function_type("orientation"); + rot_deriv_impl = std::unique_ptr(new rotation_derivative_impl_(this)); disable(f_cvc_explicit_gradient); x.type(colvarvalue::type_quaternion); - colvar::orientation::init(conf); } +colvar::orientation::~orientation() {} + + int colvar::orientation::init(std::string const &conf) { int error_code = cvc::init(conf); atoms = parse_group(conf, "atoms"); + if (!atoms || atoms->size() == 0) { + return error_code | COLVARS_INPUT_ERROR; + } ref_pos.reserve(atoms->size()); if (get_keyval(conf, "refPositions", ref_pos, ref_pos)) { @@ -56,17 +68,18 @@ int colvar::orientation::init(std::string const &conf) } ref_pos.resize(atoms->size()); - cvm::load_coords(file_name.c_str(), &ref_pos, atoms, + error_code |= cvm::load_coords(file_name.c_str(), &ref_pos, atoms, file_col, file_col_value); } } + if (error_code != COLVARS_OK) return error_code; + if (!ref_pos.size()) { return cvm::error("Error: must define a set of " "reference coordinates.\n", COLVARS_INPUT_ERROR); } - cvm::rvector ref_cog(0.0, 0.0, 0.0); size_t i; for (i = 0; i < ref_pos.size(); i++) { @@ -84,30 +97,21 @@ int colvar::orientation::init(std::string const &conf) get_keyval(conf, "closestToQuaternion", ref_quat, cvm::quaternion(1.0, 0.0, 0.0, 0.0)); - // initialize rot member data - if (!atoms->noforce) { - rot.request_group2_gradients(atoms->size()); - } + // If the debug gradients feature is active, debug the rotation gradients + // (note that this won't be active for the orientation CVC itself, because + // colvardeps prevents the flag's activation) + rot.b_debug_gradients = is_enabled(f_cvc_debug_gradient); return error_code; } -colvar::orientation::orientation() - : cvc() -{ - set_function_type("orientation"); - disable(f_cvc_explicit_gradient); - x.type(colvarvalue::type_quaternion); -} - - void colvar::orientation::calc_value() { - rot.b_debug_gradients = is_enabled(f_cvc_debug_gradient); atoms_cog = atoms->center_of_geometry(); - rot.calc_optimal_rotation(ref_pos, atoms->positions_shifted(-1.0 * atoms_cog)); + shifted_pos = atoms->positions_shifted(-1.0 * atoms_cog); + rot.calc_optimal_rotation(ref_pos, shifted_pos); if ((rot.q).inner(ref_quat) >= 0.0) { x.quaternion_value = rot.q; @@ -131,9 +135,12 @@ void colvar::orientation::apply_force(colvarvalue const &force) cvm::quaternion const &FQ = force.quaternion_value; if (!atoms->noforce) { + rot_deriv_impl->prepare_derivative(rotation_derivative_dldq::use_dq); + cvm::vector1d dq0_2; for (size_t ia = 0; ia < atoms->size(); ia++) { + rot_deriv_impl->calc_derivative_wrt_group2(ia, nullptr, &dq0_2); for (size_t i = 0; i < 4; i++) { - (*atoms)[ia].apply_force(FQ[i] * rot.dQ0_2[ia][i]); + (*atoms)[ia].apply_force(FQ[i] * dq0_2[i]); } } } @@ -161,20 +168,15 @@ colvarvalue colvar::orientation::dist2_rgrad(colvarvalue const &x1, } +void colvar::orientation::wrap(colvarvalue & /* x_unwrapped */) const {} -colvar::orientation_angle::orientation_angle(std::string const &conf) - : orientation() + + +colvar::orientation_angle::orientation_angle() { set_function_type("orientationAngle"); init_as_angle(); enable(f_cvc_explicit_gradient); - orientation_angle::init(conf); -} - - -int colvar::orientation_angle::init(std::string const &conf) -{ - return orientation::init(conf); } @@ -182,7 +184,8 @@ void colvar::orientation_angle::calc_value() { atoms_cog = atoms->center_of_geometry(); - rot.calc_optimal_rotation(ref_pos, atoms->positions_shifted(-1.0 * atoms_cog)); + shifted_pos = atoms->positions_shifted(-1.0 * atoms_cog); + rot.calc_optimal_rotation(ref_pos, shifted_pos); if ((rot.q).q0 >= 0.0) { x.real_value = (180.0/PI) * 2.0 * cvm::acos((rot.q).q0); @@ -199,46 +202,59 @@ void colvar::orientation_angle::calc_gradients() ((180.0 / PI) * (-2.0) / cvm::sqrt(1.0 - ((rot.q).q0 * (rot.q).q0))) : 0.0 ); + rot_deriv_impl->prepare_derivative(rotation_derivative_dldq::use_dq); + cvm::vector1d dq0_2; for (size_t ia = 0; ia < atoms->size(); ia++) { - (*atoms)[ia].grad = (dxdq0 * (rot.dQ0_2[ia])[0]); + rot_deriv_impl->calc_derivative_wrt_group2(ia, nullptr, &dq0_2); + (*atoms)[ia].grad = (dxdq0 * dq0_2[0]); } } void colvar::orientation_angle::apply_force(colvarvalue const &force) { - cvm::real const &fw = force.real_value; - if (!atoms->noforce) { - atoms->apply_colvar_force(fw); - } + cvc::apply_force(force); } -simple_scalar_dist_functions(orientation_angle) +cvm::real colvar::orientation_angle::dist2(colvarvalue const &x1, colvarvalue const &x2) const +{ + return cvc::dist2(x1, x2); +} + + +colvarvalue colvar::orientation_angle::dist2_lgrad(colvarvalue const &x1, + colvarvalue const &x2) const +{ + return cvc::dist2_lgrad(x1, x2); +} + + +colvarvalue colvar::orientation_angle::dist2_rgrad(colvarvalue const &x1, + colvarvalue const &x2) const +{ + return cvc::dist2_rgrad(x1, x2); +} + + +void colvar::orientation_angle::wrap(colvarvalue & /* x_unwrapped */) const {} -colvar::orientation_proj::orientation_proj(std::string const &conf) - : orientation() +colvar::orientation_proj::orientation_proj() { set_function_type("orientationProj"); enable(f_cvc_explicit_gradient); x.type(colvarvalue::type_scalar); init_scalar_boundaries(0.0, 1.0); - orientation_proj::init(conf); -} - - -int colvar::orientation_proj::init(std::string const &conf) -{ - return orientation::init(conf); } void colvar::orientation_proj::calc_value() { atoms_cog = atoms->center_of_geometry(); - rot.calc_optimal_rotation(ref_pos, atoms->positions_shifted(-1.0 * atoms_cog)); + shifted_pos = atoms->positions_shifted(-1.0 * atoms_cog); + rot.calc_optimal_rotation(ref_pos, shifted_pos); x.real_value = 2.0 * (rot.q).q0 * (rot.q).q0 - 1.0; } @@ -246,42 +262,28 @@ void colvar::orientation_proj::calc_value() void colvar::orientation_proj::calc_gradients() { cvm::real const dxdq0 = 2.0 * 2.0 * (rot.q).q0; + rot_deriv_impl->prepare_derivative(rotation_derivative_dldq::use_dq); + cvm::vector1d dq0_2; for (size_t ia = 0; ia < atoms->size(); ia++) { - (*atoms)[ia].grad = (dxdq0 * (rot.dQ0_2[ia])[0]); + rot_deriv_impl->calc_derivative_wrt_group2(ia, nullptr, &dq0_2); + (*atoms)[ia].grad = (dxdq0 * dq0_2[0]); } } -void colvar::orientation_proj::apply_force(colvarvalue const &force) -{ - cvm::real const &fw = force.real_value; - if (!atoms->noforce) { - atoms->apply_colvar_force(fw); - } -} - - -simple_scalar_dist_functions(orientation_proj) - - - -colvar::tilt::tilt(std::string const &conf) - : orientation() +colvar::tilt::tilt() { set_function_type("tilt"); x.type(colvarvalue::type_scalar); enable(f_cvc_explicit_gradient); init_scalar_boundaries(-1.0, 1.0); - tilt::init(conf); } int colvar::tilt::init(std::string const &conf) { - int error_code = COLVARS_OK; - - error_code |= orientation::init(conf); + int error_code = orientation_proj::init(conf); get_keyval(conf, "axis", axis, cvm::rvector(0.0, 0.0, 1.0)); if (axis.norm2() != 1.0) { @@ -297,7 +299,8 @@ void colvar::tilt::calc_value() { atoms_cog = atoms->center_of_geometry(); - rot.calc_optimal_rotation(ref_pos, atoms->positions_shifted(-1.0 * atoms_cog)); + shifted_pos = atoms->positions_shifted(-1.0 * atoms_cog); + rot.calc_optimal_rotation(ref_pos, shifted_pos); x.real_value = rot.cos_theta(axis); } @@ -307,64 +310,24 @@ void colvar::tilt::calc_gradients() { cvm::quaternion const dxdq = rot.dcos_theta_dq(axis); + rot_deriv_impl->prepare_derivative(rotation_derivative_dldq::use_dq); + cvm::vector1d dq0_2; for (size_t ia = 0; ia < atoms->size(); ia++) { (*atoms)[ia].grad = cvm::rvector(0.0, 0.0, 0.0); + rot_deriv_impl->calc_derivative_wrt_group2(ia, nullptr, &dq0_2); for (size_t iq = 0; iq < 4; iq++) { - (*atoms)[ia].grad += (dxdq[iq] * (rot.dQ0_2[ia])[iq]); + (*atoms)[ia].grad += (dxdq[iq] * dq0_2[iq]); } } } -void colvar::tilt::apply_force(colvarvalue const &force) -{ - cvm::real const &fw = force.real_value; - if (!atoms->noforce) { - atoms->apply_colvar_force(fw); - } -} - - -simple_scalar_dist_functions(tilt) - - - -colvar::spin_angle::spin_angle(std::string const &conf) - : orientation() +colvar::spin_angle::spin_angle() { set_function_type("spinAngle"); init_as_periodic_angle(); - enable(f_cvc_periodic); enable(f_cvc_explicit_gradient); - spin_angle::init(conf); -} - - -int colvar::spin_angle::init(std::string const &conf) -{ - int error_code = COLVARS_OK; - - error_code |= orientation::init(conf); - - get_keyval(conf, "axis", axis, cvm::rvector(0.0, 0.0, 1.0)); - if (axis.norm2() != 1.0) { - axis /= axis.norm(); - cvm::log("Normalizing rotation axis to "+cvm::to_str(axis)+".\n"); - } - - return error_code; -} - - -colvar::spin_angle::spin_angle() - : orientation() -{ - set_function_type("spinAngle"); - period = 360.0; - enable(f_cvc_periodic); - enable(f_cvc_explicit_gradient); - x.type(colvarvalue::type_scalar); } @@ -372,10 +335,11 @@ void colvar::spin_angle::calc_value() { atoms_cog = atoms->center_of_geometry(); - rot.calc_optimal_rotation(ref_pos, atoms->positions_shifted(-1.0 * atoms_cog)); + shifted_pos = atoms->positions_shifted(-1.0 * atoms_cog); + rot.calc_optimal_rotation(ref_pos, shifted_pos); x.real_value = rot.spin_angle(axis); - this->wrap(x); + wrap(x); } @@ -383,80 +347,20 @@ void colvar::spin_angle::calc_gradients() { cvm::quaternion const dxdq = rot.dspin_angle_dq(axis); + rot_deriv_impl->prepare_derivative(rotation_derivative_dldq::use_dq); + cvm::vector1d dq0_2; for (size_t ia = 0; ia < atoms->size(); ia++) { (*atoms)[ia].grad = cvm::rvector(0.0, 0.0, 0.0); + rot_deriv_impl->calc_derivative_wrt_group2(ia, nullptr, &dq0_2); for (size_t iq = 0; iq < 4; iq++) { - (*atoms)[ia].grad += (dxdq[iq] * (rot.dQ0_2[ia])[iq]); + (*atoms)[ia].grad += (dxdq[iq] * dq0_2[iq]); } } } -void colvar::spin_angle::apply_force(colvarvalue const &force) -{ - cvm::real const &fw = force.real_value; - - if (!atoms->noforce) { - atoms->apply_colvar_force(fw); - } -} - - -cvm::real colvar::spin_angle::dist2(colvarvalue const &x1, - colvarvalue const &x2) const -{ - cvm::real diff = x1.real_value - x2.real_value; - diff = (diff < -180.0 ? diff + 360.0 : (diff > 180.0 ? diff - 360.0 : diff)); - return diff * diff; -} - - -colvarvalue colvar::spin_angle::dist2_lgrad(colvarvalue const &x1, - colvarvalue const &x2) const -{ - cvm::real diff = x1.real_value - x2.real_value; - diff = (diff < -180.0 ? diff + 360.0 : (diff > 180.0 ? diff - 360.0 : diff)); - return 2.0 * diff; -} - - -colvarvalue colvar::spin_angle::dist2_rgrad(colvarvalue const &x1, - colvarvalue const &x2) const -{ - cvm::real diff = x1.real_value - x2.real_value; - diff = (diff < -180.0 ? diff + 360.0 : (diff > 180.0 ? diff - 360.0 : diff)); - return (-2.0) * diff; -} - - -void colvar::spin_angle::wrap(colvarvalue &x_unwrapped) const -{ - if ((x_unwrapped.real_value - wrap_center) >= 180.0) { - x_unwrapped.real_value -= 360.0; - return; - } - - if ((x_unwrapped.real_value - wrap_center) < -180.0) { - x_unwrapped.real_value += 360.0; - return; - } - - return; -} - - -colvar::euler_phi::euler_phi(std::string const &conf) - : orientation() -{ - set_function_type("eulerPhi"); - init_as_periodic_angle(); - enable(f_cvc_explicit_gradient); - euler_phi::init(conf); -} - colvar::euler_phi::euler_phi() - : orientation() { set_function_type("eulerPhi"); init_as_periodic_angle(); @@ -464,19 +368,12 @@ colvar::euler_phi::euler_phi() } -int colvar::euler_phi::init(std::string const &conf) -{ - int error_code = COLVARS_OK; - error_code |= orientation::init(conf); - return error_code; -} - - void colvar::euler_phi::calc_value() { atoms_cog = atoms->center_of_geometry(); - rot.calc_optimal_rotation(ref_pos, atoms->positions_shifted(-1.0 * atoms_cog)); + shifted_pos = atoms->positions_shifted(-1.0 * atoms_cog); + rot.calc_optimal_rotation(ref_pos, shifted_pos); const cvm::real& q0 = rot.q.q0; const cvm::real& q1 = rot.q.q1; @@ -499,79 +396,20 @@ void colvar::euler_phi::calc_gradients() const cvm::real dxdq1 = (180.0/PI) * (2 * q0 * (-2 * q1 * q1 - 2 * q2 * q2 + 1) - 4 * q1 * (-2 * q0 * q1 - 2 * q2 * q3)) / denominator; const cvm::real dxdq2 = (180.0/PI) * (-4 * q2 * (-2 * q0 * q1 - 2 * q2 * q3) + 2 * q3 * (-2 * q1 * q1 - 2 * q2 * q2 + 1)) / denominator; const cvm::real dxdq3 = (180.0/PI) * 2 * q2 * (-2 * q1 * q1 - 2 * q2 * q2 + 1) / denominator; + rot_deriv_impl->prepare_derivative(rotation_derivative_dldq::use_dq); + cvm::vector1d dq0_2; for (size_t ia = 0; ia < atoms->size(); ia++) { - (*atoms)[ia].grad = (dxdq0 * (rot.dQ0_2[ia])[0]) + - (dxdq1 * (rot.dQ0_2[ia])[1]) + - (dxdq2 * (rot.dQ0_2[ia])[2]) + - (dxdq3 * (rot.dQ0_2[ia])[3]); + rot_deriv_impl->calc_derivative_wrt_group2(ia, nullptr, &dq0_2); + (*atoms)[ia].grad = (dxdq0 * dq0_2[0]) + + (dxdq1 * dq0_2[1]) + + (dxdq2 * dq0_2[2]) + + (dxdq3 * dq0_2[3]); } } -void colvar::euler_phi::apply_force(colvarvalue const &force) -{ - cvm::real const &fw = force.real_value; - if (!atoms->noforce) { - atoms->apply_colvar_force(fw); - } -} - - -cvm::real colvar::euler_phi::dist2(colvarvalue const &x1, - colvarvalue const &x2) const -{ - cvm::real diff = x1.real_value - x2.real_value; - diff = (diff < -180.0 ? diff + 360.0 : (diff > 180.0 ? diff - 360.0 : diff)); - return diff * diff; -} - - -colvarvalue colvar::euler_phi::dist2_lgrad(colvarvalue const &x1, - colvarvalue const &x2) const -{ - cvm::real diff = x1.real_value - x2.real_value; - diff = (diff < -180.0 ? diff + 360.0 : (diff > 180.0 ? diff - 360.0 : diff)); - return 2.0 * diff; -} - - -colvarvalue colvar::euler_phi::dist2_rgrad(colvarvalue const &x1, - colvarvalue const &x2) const -{ - cvm::real diff = x1.real_value - x2.real_value; - diff = (diff < -180.0 ? diff + 360.0 : (diff > 180.0 ? diff - 360.0 : diff)); - return (-2.0) * diff; -} - - -void colvar::euler_phi::wrap(colvarvalue &x_unwrapped) const -{ - if ((x_unwrapped.real_value - wrap_center) >= 180.0) { - x_unwrapped.real_value -= 360.0; - return; - } - - if ((x_unwrapped.real_value - wrap_center) < -180.0) { - x_unwrapped.real_value += 360.0; - return; - } - - return; -} - - -colvar::euler_psi::euler_psi(std::string const &conf) - : orientation() -{ - set_function_type("eulerPsi"); - init_as_periodic_angle(); - enable(f_cvc_explicit_gradient); - euler_psi::init(conf); -} - colvar::euler_psi::euler_psi() - : orientation() { set_function_type("eulerPsi"); init_as_periodic_angle(); @@ -579,19 +417,12 @@ colvar::euler_psi::euler_psi() } -int colvar::euler_psi::init(std::string const &conf) -{ - int error_code = COLVARS_OK; - error_code |= orientation::init(conf); - return error_code; -} - - void colvar::euler_psi::calc_value() { atoms_cog = atoms->center_of_geometry(); - rot.calc_optimal_rotation(ref_pos, atoms->positions_shifted(-1.0 * atoms_cog)); + shifted_pos = atoms->positions_shifted(-1.0 * atoms_cog); + rot.calc_optimal_rotation(ref_pos, shifted_pos); const cvm::real& q0 = rot.q.q0; const cvm::real& q1 = rot.q.q1; @@ -614,79 +445,20 @@ void colvar::euler_psi::calc_gradients() const cvm::real dxdq1 = (180.0/PI) * 2 * q2 * (-2 * q2 * q2 - 2 * q3 * q3 + 1) / denominator; const cvm::real dxdq2 = (180.0/PI) * (2 * q1 * (-2 * q2 * q2 - 2 * q3 * q3 + 1) - 4 * q2 * (-2 * q0 * q3 - 2 * q1 * q2)) / denominator; const cvm::real dxdq3 = (180.0/PI) * (2 * q0 * (-2 * q2 * q2 - 2 * q3 * q3 + 1) - 4 * q3 * (-2 * q0 * q3 - 2 * q1 * q2)) / denominator; + rot_deriv_impl->prepare_derivative(rotation_derivative_dldq::use_dq); + cvm::vector1d dq0_2; for (size_t ia = 0; ia < atoms->size(); ia++) { - (*atoms)[ia].grad = (dxdq0 * (rot.dQ0_2[ia])[0]) + - (dxdq1 * (rot.dQ0_2[ia])[1]) + - (dxdq2 * (rot.dQ0_2[ia])[2]) + - (dxdq3 * (rot.dQ0_2[ia])[3]); + rot_deriv_impl->calc_derivative_wrt_group2(ia, nullptr, &dq0_2); + (*atoms)[ia].grad = (dxdq0 * dq0_2[0]) + + (dxdq1 * dq0_2[1]) + + (dxdq2 * dq0_2[2]) + + (dxdq3 * dq0_2[3]); } } -void colvar::euler_psi::apply_force(colvarvalue const &force) -{ - cvm::real const &fw = force.real_value; - if (!atoms->noforce) { - atoms->apply_colvar_force(fw); - } -} - - -cvm::real colvar::euler_psi::dist2(colvarvalue const &x1, - colvarvalue const &x2) const -{ - cvm::real diff = x1.real_value - x2.real_value; - diff = (diff < -180.0 ? diff + 360.0 : (diff > 180.0 ? diff - 360.0 : diff)); - return diff * diff; -} - - -colvarvalue colvar::euler_psi::dist2_lgrad(colvarvalue const &x1, - colvarvalue const &x2) const -{ - cvm::real diff = x1.real_value - x2.real_value; - diff = (diff < -180.0 ? diff + 360.0 : (diff > 180.0 ? diff - 360.0 : diff)); - return 2.0 * diff; -} - - -colvarvalue colvar::euler_psi::dist2_rgrad(colvarvalue const &x1, - colvarvalue const &x2) const -{ - cvm::real diff = x1.real_value - x2.real_value; - diff = (diff < -180.0 ? diff + 360.0 : (diff > 180.0 ? diff - 360.0 : diff)); - return (-2.0) * diff; -} - - -void colvar::euler_psi::wrap(colvarvalue &x_unwrapped) const -{ - if ((x_unwrapped.real_value - wrap_center) >= 180.0) { - x_unwrapped.real_value -= 360.0; - return; - } - - if ((x_unwrapped.real_value - wrap_center) < -180.0) { - x_unwrapped.real_value += 360.0; - return; - } - - return; -} - - -colvar::euler_theta::euler_theta(std::string const &conf) - : orientation() -{ - set_function_type("eulerTheta"); - init_as_angle(); - enable(f_cvc_explicit_gradient); - euler_theta::init(conf); -} - colvar::euler_theta::euler_theta() - : orientation() { set_function_type("eulerTheta"); init_as_angle(); @@ -694,19 +466,12 @@ colvar::euler_theta::euler_theta() } -int colvar::euler_theta::init(std::string const &conf) -{ - int error_code = COLVARS_OK; - error_code |= orientation::init(conf); - return error_code; -} - - void colvar::euler_theta::calc_value() { atoms_cog = atoms->center_of_geometry(); - rot.calc_optimal_rotation(ref_pos, atoms->positions_shifted(-1.0 * atoms_cog)); + shifted_pos = atoms->positions_shifted(-1.0 * atoms_cog); + rot.calc_optimal_rotation(ref_pos, shifted_pos); const cvm::real& q0 = rot.q.q0; const cvm::real& q1 = rot.q.q1; @@ -727,43 +492,13 @@ void colvar::euler_theta::calc_gradients() const cvm::real dxdq1 = (180.0/PI) * -2 * q3 / denominator; const cvm::real dxdq2 = (180.0/PI) * 2 * q0 / denominator; const cvm::real dxdq3 = (180.0/PI) * -2 * q1 / denominator; + rot_deriv_impl->prepare_derivative(rotation_derivative_dldq::use_dq); + cvm::vector1d dq0_2; for (size_t ia = 0; ia < atoms->size(); ia++) { - (*atoms)[ia].grad = (dxdq0 * (rot.dQ0_2[ia])[0]) + - (dxdq1 * (rot.dQ0_2[ia])[1]) + - (dxdq2 * (rot.dQ0_2[ia])[2]) + - (dxdq3 * (rot.dQ0_2[ia])[3]); + rot_deriv_impl->calc_derivative_wrt_group2(ia, nullptr, &dq0_2); + (*atoms)[ia].grad = (dxdq0 * dq0_2[0]) + + (dxdq1 * dq0_2[1]) + + (dxdq2 * dq0_2[2]) + + (dxdq3 * dq0_2[3]); } } - - -void colvar::euler_theta::apply_force(colvarvalue const &force) -{ - cvm::real const &fw = force.real_value; - if (!atoms->noforce) { - atoms->apply_colvar_force(fw); - } -} - - -cvm::real colvar::euler_theta::dist2(colvarvalue const &x1, - colvarvalue const &x2) const -{ - // theta angle is not periodic - return cvc::dist2(x1, x2); -} - - -colvarvalue colvar::euler_theta::dist2_lgrad(colvarvalue const &x1, - colvarvalue const &x2) const -{ - // theta angle is not periodic - return cvc::dist2_lgrad(x1, x2); -} - - -colvarvalue colvar::euler_theta::dist2_rgrad(colvarvalue const &x1, - colvarvalue const &x2) const -{ - // theta angle is not periodic - return cvc::dist2_rgrad(x1, x2); -} diff --git a/lib/colvars/colvarcomp_volmaps.cpp b/lib/colvars/colvarcomp_volmaps.cpp index 00c7206bc1..a15501ab6a 100644 --- a/lib/colvars/colvarcomp_volmaps.cpp +++ b/lib/colvars/colvarcomp_volmaps.cpp @@ -9,35 +9,18 @@ #include "colvarmodule.h" #include "colvarvalue.h" -#include "colvarparse.h" #include "colvar.h" #include "colvarcomp.h" colvar::map_total::map_total() - : cvc() { set_function_type("mapTotal"); - volmap_id = -1; - volmap_index = -1; - atoms = NULL; x.type(colvarvalue::type_scalar); } -colvar::map_total::map_total(std::string const &conf) - : cvc() // init() will take care of this -{ - set_function_type("mapTotal"); - volmap_id = -1; - volmap_index = -1; - atoms = NULL; - x.type(colvarvalue::type_scalar); - map_total::init(conf); -} - - int colvar::map_total::init(std::string const &conf) { int error_code = cvc::init(conf); @@ -50,12 +33,12 @@ int colvar::map_total::init(std::string const &conf) if ((volmap_name.size() > 0) && (volmap_id >= 0)) { error_code |= - cvm::error("Error: mapName and mapID are mutually exclusive.\n"); + cvm::error("Error: mapName and mapID are mutually exclusive.\n", COLVARS_INPUT_ERROR); } // Parse optional group atoms = parse_group(conf, "atoms", true); - if (atoms != NULL) { + if (atoms) { // Using internal selection if (volmap_name.size()) { @@ -74,11 +57,11 @@ int colvar::map_total::init(std::string const &conf) if (volmap_id >= 0) { volmap_index = proxy->init_volmap_by_id(volmap_id); } - error_code |= volmap_index > 0 ? COLVARS_OK : COLVARS_INPUT_ERROR; + error_code |= (volmap_index >= 0) ? COLVARS_OK : COLVARS_INPUT_ERROR; } if (get_keyval(conf, "atomWeights", atom_weights, atom_weights)) { - if (atoms == NULL) { + if (!atoms) { error_code |= cvm::error("Error: weights can only be assigned when atoms " "are selected explicitly in Colvars.\n", COLVARS_INPUT_ERROR); @@ -133,11 +116,10 @@ void colvar::map_total::calc_gradients() void colvar::map_total::apply_force(colvarvalue const &force) { - colvarproxy *proxy = cvm::main()->proxy; if (atoms) { - if (!atoms->noforce) - atoms->apply_colvar_force(force.real_value); + cvc::apply_force(force); } else { + colvarproxy *proxy = cvm::main()->proxy; proxy->apply_volmap_force(volmap_index, force.real_value); } } diff --git a/lib/colvars/colvardeps.cpp b/lib/colvars/colvardeps.cpp index 2a22b1cb57..46b7917569 100644 --- a/lib/colvars/colvardeps.cpp +++ b/lib/colvars/colvardeps.cpp @@ -129,6 +129,11 @@ int colvardeps::enable(int feature_id, int res; size_t i, j; bool ok; + + if (feature_id < 0 || feature_id >= int(features().size())) { + cvm::error("Error: colvardeps::enable() called with invalid feature_id " + cvm::to_str(feature_id) + "\n"); + return COLVARS_ERROR; + } feature *f = features()[feature_id]; feature_state *fs = &feature_states[feature_id]; diff --git a/lib/colvars/colvardeps.h b/lib/colvars/colvardeps.h index cfc93d0514..1bd304b545 100644 --- a/lib/colvars/colvardeps.h +++ b/lib/colvars/colvardeps.h @@ -253,6 +253,8 @@ public: f_cvb_write_ti_pmf, /// \brief whether this bias uses an external grid to scale the biasing forces f_cvb_scale_biasing_force, + /// \brief whether this bias is applied to one or more ext-Lagrangian colvars + f_cvb_extended, f_cvb_ntot }; @@ -355,6 +357,8 @@ public: f_cvc_lower_boundary, /// This CVC provides a default value for the colvar's upper boundary f_cvc_upper_boundary, + /// CVC accesses atom groups directly (as opposed to going throuh other objects) + f_cvc_explicit_atom_groups, /// CVC calculates atom gradients f_cvc_gradient, /// CVC calculates and stores explicit atom gradients on rank 0 diff --git a/lib/colvars/colvargrid.cpp b/lib/colvars/colvargrid.cpp index 2fd385ccec..11693a7587 100644 --- a/lib/colvars/colvargrid.cpp +++ b/lib/colvars/colvargrid.cpp @@ -8,13 +8,11 @@ // Colvars repository at GitHub. #include -#include #include "colvarmodule.h" #include "colvarvalue.h" #include "colvarparse.h" #include "colvar.h" -#include "colvarcomp.h" #include "colvargrid.h" #include "colvargrid_def.h" @@ -37,6 +35,58 @@ colvar_grid_count::colvar_grid_count(std::vector &colvars, : colvar_grid(colvars, def_count, 1, margin) {} +std::string colvar_grid_count::get_state_params() const +{ + return colvar_grid::get_state_params(); +} + +int colvar_grid_count::parse_params(std::string const &conf, + colvarparse::Parse_Mode const parse_mode) +{ + return colvar_grid::parse_params(conf, parse_mode); +} + +std::istream & colvar_grid_count::read_restart(std::istream &is) +{ + return colvar_grid::read_restart(is); +} + +cvm::memory_stream & colvar_grid_count::read_restart(cvm::memory_stream &is) +{ + return colvar_grid::read_restart(is); +} + +std::ostream & colvar_grid_count::write_restart(std::ostream &os) +{ + return colvar_grid::write_restart(os); +} + +cvm::memory_stream & colvar_grid_count::write_restart(cvm::memory_stream &os) +{ + return colvar_grid::write_restart(os); +} + +std::istream &colvar_grid_count::read_raw(std::istream &is) +{ + return colvar_grid::read_raw(is); +} + +cvm::memory_stream &colvar_grid_count::read_raw(cvm::memory_stream &is) +{ + return colvar_grid::read_raw(is); +} + +std::ostream &colvar_grid_count::write_raw(std::ostream &os, size_t const buf_size) const +{ + return colvar_grid::write_raw(os, buf_size); +} + +cvm::memory_stream &colvar_grid_count::write_raw(cvm::memory_stream &os, + size_t const buf_size) const +{ + return colvar_grid::write_raw(os, buf_size); +} + std::istream & colvar_grid_count::read_multicol(std::istream &is, bool add) { return colvar_grid::read_multicol(is, add); @@ -96,6 +146,58 @@ colvar_grid_scalar::~colvar_grid_scalar() { } +std::string colvar_grid_scalar::get_state_params() const +{ + return colvar_grid::get_state_params(); +} + +int colvar_grid_scalar::parse_params(std::string const &conf, + colvarparse::Parse_Mode const parse_mode) +{ + return colvar_grid::parse_params(conf, parse_mode); +} + +std::istream &colvar_grid_scalar::read_restart(std::istream &is) +{ + return colvar_grid::read_restart(is); +} + +cvm::memory_stream &colvar_grid_scalar::read_restart(cvm::memory_stream &is) +{ + return colvar_grid::read_restart(is); +} + +std::ostream &colvar_grid_scalar::write_restart(std::ostream &os) +{ + return colvar_grid::write_restart(os); +} + +cvm::memory_stream &colvar_grid_scalar::write_restart(cvm::memory_stream &os) +{ + return colvar_grid::write_restart(os); +} + +std::istream &colvar_grid_scalar::read_raw(std::istream &is) +{ + return colvar_grid::read_raw(is); +} + +cvm::memory_stream &colvar_grid_scalar::read_raw(cvm::memory_stream &is) +{ + return colvar_grid::read_raw(is); +} + +std::ostream &colvar_grid_scalar::write_raw(std::ostream &os, size_t const buf_size) const +{ + return colvar_grid::write_raw(os, buf_size); +} + +cvm::memory_stream &colvar_grid_scalar::write_raw(cvm::memory_stream &os, + size_t const buf_size) const +{ + return colvar_grid::write_raw(os, buf_size); +} + std::istream & colvar_grid_scalar::read_multicol(std::istream &is, bool add) { return colvar_grid::read_multicol(is, add); @@ -195,30 +297,63 @@ cvm::real colvar_grid_scalar::entropy() const return bin_volume * sum; } +/// \brief Return the RMSD between this grid's data and another one +/// Grids must have the same dimensions. +cvm::real colvar_grid_scalar::grid_rmsd(colvar_grid_scalar const &other_grid) const +{ + if (other_grid.data.size() != this->data.size()) { + cvm::error("Error: trying to subtract two grids with " + "different size.\n"); + return -1.; + } + + cvm::real sum2 = 0.0; + + if (samples && other_grid.samples) { + for (size_t i = 0; i < data.size(); i++) { + size_t n = samples->get_value(i); + cvm::real us = n ? data[i] / n : 0.0; + n = other_grid.samples->get_value(i); + cvm::real them = n ? other_grid.data[i ] / n : 0.0; + cvm::real d = us - them; + sum2 += d*d; + } + } else { + for (size_t i = 0; i < data.size(); i++) { + cvm::real d = other_grid.data[i] - data[i]; + sum2 += d*d; + } + } + + return sqrt(sum2/this->data.size()); +} + colvar_grid_gradient::colvar_grid_gradient() - : colvar_grid(), - samples(NULL), - weights(NULL) + : colvar_grid(), samples(NULL), full_samples(0), min_samples(0) {} + colvar_grid_gradient::colvar_grid_gradient(std::vector const &nx_i) - : colvar_grid(nx_i, 0.0, nx_i.size()), - samples(NULL), - weights(NULL) + : colvar_grid(nx_i, 0.0, nx_i.size()), samples(NULL), full_samples(0), min_samples(0) {} + colvar_grid_gradient::colvar_grid_gradient(std::vector &colvars) - : colvar_grid(colvars, 0.0, colvars.size()), - samples(NULL), - weights(NULL) + : colvar_grid(colvars, 0.0, colvars.size()), samples(NULL), full_samples(0), min_samples(0) {} +colvar_grid_gradient::colvar_grid_gradient(std::vector &colvars, std::shared_ptr samples_in) + : colvar_grid(colvars, 0.0, colvars.size()), samples(samples_in), full_samples(0), min_samples(0) +{ + samples_in->has_parent_data = true; +} + + colvar_grid_gradient::colvar_grid_gradient(std::string &filename) : colvar_grid(), - samples(NULL), - weights(NULL) + samples(NULL) { std::istream &is = cvm::main()->proxy->input_stream(filename, "gradient file"); @@ -280,6 +415,57 @@ colvar_grid_gradient::colvar_grid_gradient(std::string &filename) cvm::main()->proxy->close_input_stream(filename); } +std::string colvar_grid_gradient::get_state_params() const +{ + return colvar_grid::get_state_params(); +} + +int colvar_grid_gradient::parse_params(std::string const &conf, + colvarparse::Parse_Mode const parse_mode) +{ + return colvar_grid::parse_params(conf, parse_mode); +} + +std::istream &colvar_grid_gradient::read_restart(std::istream &is) +{ + return colvar_grid::read_restart(is); +} + +cvm::memory_stream &colvar_grid_gradient::read_restart(cvm::memory_stream &is) +{ + return colvar_grid::read_restart(is); +} + +std::ostream &colvar_grid_gradient::write_restart(std::ostream &os) +{ + return colvar_grid::write_restart(os); +} + +cvm::memory_stream &colvar_grid_gradient::write_restart(cvm::memory_stream &os) +{ + return colvar_grid::write_restart(os); +} + +std::istream &colvar_grid_gradient::read_raw(std::istream &is) +{ + return colvar_grid::read_raw(is); +} + +cvm::memory_stream &colvar_grid_gradient::read_raw(cvm::memory_stream &is) +{ + return colvar_grid::read_raw(is); +} + +std::ostream &colvar_grid_gradient::write_raw(std::ostream &os, size_t const buf_size) const +{ + return colvar_grid::write_raw(os, buf_size); +} + +cvm::memory_stream &colvar_grid_gradient::write_raw(cvm::memory_stream &os, + size_t const buf_size) const +{ + return colvar_grid::write_raw(os, buf_size); +} std::istream & colvar_grid_gradient::read_multicol(std::istream &is, bool add) { @@ -371,9 +557,38 @@ void colvar_grid_gradient::write_1D_integral(std::ostream &os) } +/// \brief Return the RMSD between this grid's data and another one +/// Grids must have the same dimensions. +cvm::real colvar_grid_gradient::grid_rmsd(colvar_grid_gradient const &other_grid) const +{ + if (other_grid.multiplicity() != this->multiplicity()) { + cvm::error("Error: trying to subtract two grids with " + "different multiplicity.\n"); + return -1.; + } -integrate_potential::integrate_potential(std::vector &colvars, colvar_grid_gradient * gradients) + if (other_grid.data.size() != this->data.size()) { + cvm::error("Error: trying to subtract two grids with " + "different size.\n"); + return -1.; + } + + cvm::real sum2 = 0.0; + std::vector ix; + size_t imult; + for (ix = new_index(); index_ok(ix); incr(ix)) { + for (imult = 0; imult < this->multiplicity(); imult++) { + cvm::real d = this->value_output(ix, imult) - other_grid.value_output(ix, imult); + sum2 += d*d; + } + } + return sqrt(sum2/this->data.size()); +} + + +integrate_potential::integrate_potential(std::vector &colvars, std::shared_ptr gradients) : colvar_grid_scalar(colvars, true), + b_smoothed(false), gradients(gradients) { // parent class colvar_grid_scalar is constructed with margin option set to true @@ -402,8 +617,9 @@ integrate_potential::integrate_potential(std::vector &colvars, colvar_ } -integrate_potential::integrate_potential(colvar_grid_gradient * gradients) - : gradients(gradients) +integrate_potential::integrate_potential(std::shared_ptr gradients) + : b_smoothed(false), + gradients(gradients) { nd = gradients->num_variables(); nx = gradients->number_of_points_vec(); @@ -425,7 +641,7 @@ integrate_potential::integrate_potential(colvar_grid_gradient * gradients) } -int integrate_potential::integrate(const int itmax, const cvm::real &tol, cvm::real & err) +int integrate_potential::integrate(const int itmax, const cvm::real &tol, cvm::real & err, bool verbose) { int iter = 0; @@ -438,22 +654,24 @@ int integrate_potential::integrate(const int itmax, const cvm::real &tol, cvm::r } else { corr = 0.0; } - std::vector ix; // Iterate over valid indices in gradient grid for (ix = new_index(); gradients->index_ok(ix); incr(ix)) { set_value(ix, sum); - sum += (gradients->value_output(ix) - corr) * widths[0]; + cvm::real val = gradients->value_output_smoothed(ix, b_smoothed); + sum += (val - corr) * widths[0]; } if (index_ok(ix)) { // This will happen if non-periodic: then PMF grid has one extra bin wrt gradient grid + // If not, sum should be zero set_value(ix, sum); } } else if (nd <= 3) { nr_linbcg_sym(divergence, data, tol, itmax, iter, err); - cvm::log("Integrated in " + cvm::to_str(iter) + " steps, error: " + cvm::to_str(err) + "\n"); + if (verbose) + cvm::log("Integrated in " + cvm::to_str(iter) + " steps, error: " + cvm::to_str(err)); } else { cvm::error("Cannot integrate PMF in dimension > 3\n"); @@ -477,7 +695,7 @@ void integrate_potential::update_div_neighbors(const std::vector &ix0) std::vector ix(ix0); int i, j, k; - // If not periodic, expanded grid ensures that neighbors of ix0 are valid grid points + // If not periodic, expanded grid ensures that upper neighbors of ix0 are valid grid points if (nd == 1) { return; @@ -509,30 +727,23 @@ void integrate_potential::update_div_neighbors(const std::vector &ix0) } } + void integrate_potential::get_grad(cvm::real * g, std::vector &ix) { - size_t count, i; - bool edge = gradients->wrap_edge(ix); // Detect edge if non-PBC + size_t i; + bool edge = gradients->wrap_detect_edge(ix); // Detect edge if non-PBC - if (gradients->samples) { - count = gradients->samples->value(ix); - } else { - count = 1; + if (edge) { + for ( i = 0; ivalue(ix)); - cvm::real const fact = 1.0 / count; - for ( i = 0; ivector_value_smoothed(ix, g, b_smoothed); } + void integrate_potential::update_div_local(const std::vector &ix0) { const size_t linear_index = address(ix0); diff --git a/lib/colvars/colvargrid.h b/lib/colvars/colvargrid.h index e2fc1e0fe2..4cbbb10961 100644 --- a/lib/colvars/colvargrid.h +++ b/lib/colvars/colvargrid.h @@ -10,21 +10,23 @@ #ifndef COLVARGRID_H #define COLVARGRID_H -#include -#include +#include +#include #include "colvar.h" #include "colvarmodule.h" #include "colvarvalue.h" #include "colvarparse.h" + /// \brief Grid of values of a function of several collective /// variables \param T The data type /// /// Only scalar colvars supported so far: vector colvars are treated as arrays template class colvar_grid : public colvarparse { -protected: + //protected: +public: // TODO create accessors for these after all instantiations work /// Number of dimensions size_t nd; @@ -374,7 +376,7 @@ public: { for (size_t i = 0; i < nd; i++) { if (periodic[i]) { - ix[i] = (ix[i] + nx[i]) % nx[i]; //to ensure non-negative result + ix[i] = (ix[i] + nx[i]) % nx[i]; // Avoid modulo with negative operands (implementation-defined) } else { if (ix[i] < 0 || ix[i] >= nx[i]) { cvm::error("Trying to wrap illegal index vector (non-PBC) for a grid point: " @@ -387,25 +389,58 @@ public: /// Wrap an index vector around periodic boundary conditions /// or detects edges if non-periodic - inline bool wrap_edge(std::vector & ix) const + inline bool wrap_detect_edge(std::vector & ix) const { bool edge = false; for (size_t i = 0; i < nd; i++) { if (periodic[i]) { - ix[i] = (ix[i] + nx[i]) % nx[i]; //to ensure non-negative result - } else if (ix[i] == -1 || ix[i] == nx[i]) { + ix[i] = (ix[i] + nx[i]) % nx[i]; // Avoid modulo with negative operands (implementation-defined) + } else if (ix[i] < 0 || ix[i] >= nx[i]) { edge = true; } } return edge; } + /// Wrap an index vector around periodic boundary conditions + /// or brings back to nearest edge if non-periodic + inline bool wrap_to_edge(std::vector & ix, std::vector & edge_bin) const + { + bool edge = false; + edge_bin = ix; + for (size_t i = 0; i < nd; i++) { + if (periodic[i]) { + ix[i] = (ix[i] + nx[i]) % nx[i]; // Avoid modulo with negative operands (implementation-defined) + edge_bin[i] = ix[i]; + } else if (ix[i] < 0) { + edge = true; + edge_bin[i] = 0; + } else if (ix[i] >= nx[i]) { + edge = true; + edge_bin[i] = nx[i] - 1; + } + } + return edge; + } + + /// \brief Report the bin corresponding to the current value of variable i inline int current_bin_scalar(int const i) const { return value_to_bin_scalar(use_actual_value[i] ? cv[i]->actual_value() : cv[i]->value(), i); } + /// \brief Report the flattened bin address corresponding to the current value of all variables + /// and assign first or last bin if out of boundaries + inline int current_bin_flat_bound() const + { + std::vector index = new_index(); + for (size_t i = 0; i < nd; i++) { + index[i] = current_bin_scalar_bound(i); + } + return address(index); + } + /// \brief Report the bin corresponding to the current value of variable i /// and assign first or last bin if out of boundaries inline int current_bin_scalar_bound(int const i) const @@ -447,6 +482,9 @@ public: inline int value_to_bin_scalar_bound(colvarvalue const &value, const int i) const { int bin_index = cvm::floor( (value.real_value - lower_boundaries[i].real_value) / widths[i] ); + + // Wrap bins for periodic dimensions before truncating + if (periodic[i]) bin_index %= nx[i]; if (bin_index < 0) bin_index=0; if (bin_index >=int(nx[i])) bin_index=int(nx[i])-1; return (int) bin_index; @@ -490,6 +528,13 @@ public: data[i] = t; } + /// Get the value at the point with linear address i (for speed) + inline T get_value(size_t i) const + { + return data[i]; + } + + /// \brief Get the change from this to other_grid /// and store the result in this. /// this_grid := other_grid - this_grid @@ -515,6 +560,7 @@ public: has_data = true; } + /// \brief Copy data from another grid of the same type, AND /// identical definition (boundaries, widths) /// Added for shared ABF. @@ -753,6 +799,7 @@ public: has_data = true; } + // /// Get the pointer to the binned value indexed by ix // inline T const *value_p (std::vector const &ix) // { @@ -803,109 +850,12 @@ public: } } - /// Write the grid parameters (number of colvars, boundaries, width and number of points) - std::ostream & write_params(std::ostream &os) - { - size_t i; - os << "grid_parameters {\n n_colvars " << nd << "\n"; + /// Write the current grid parameters to a string + std::string get_state_params() const; - os << " lower_boundaries "; - for (i = 0; i < nd; i++) - os << " " << lower_boundaries[i]; - os << "\n"; - - os << " upper_boundaries "; - for (i = 0; i < nd; i++) - os << " " << upper_boundaries[i]; - os << "\n"; - - os << " widths "; - for (i = 0; i < nd; i++) - os << " " << widths[i]; - os << "\n"; - - os << " sizes "; - for (i = 0; i < nd; i++) - os << " " << nx[i]; - os << "\n"; - - os << "}\n"; - return os; - } - - /// Read a grid definition from a config string + /// Read new grid parameters from a string int parse_params(std::string const &conf, - colvarparse::Parse_Mode const parse_mode = colvarparse::parse_normal) - { - if (cvm::debug()) cvm::log("Reading grid configuration from string.\n"); - - std::vector old_nx = nx; - std::vector old_lb = lower_boundaries; - std::vector old_ub = upper_boundaries; - std::vector old_w = widths; - - { - size_t nd_in = 0; - // this is only used in state files - colvarparse::get_keyval(conf, "n_colvars", nd_in, nd, colvarparse::parse_silent); - if (nd_in != nd) { - cvm::error("Error: trying to read data for a grid " - "that contains a different number of colvars ("+ - cvm::to_str(nd_in)+") than the grid defined " - "in the configuration file("+cvm::to_str(nd)+ - ").\n"); - return COLVARS_ERROR; - } - } - - // underscore keywords are used in state file - colvarparse::get_keyval(conf, "lower_boundaries", - lower_boundaries, lower_boundaries, colvarparse::parse_silent); - colvarparse::get_keyval(conf, "upper_boundaries", - upper_boundaries, upper_boundaries, colvarparse::parse_silent); - - // camel case keywords are used in config file - colvarparse::get_keyval(conf, "lowerBoundaries", - lower_boundaries, lower_boundaries, parse_mode); - colvarparse::get_keyval(conf, "upperBoundaries", - upper_boundaries, upper_boundaries, parse_mode); - - colvarparse::get_keyval(conf, "widths", widths, widths, parse_mode); - - // only used in state file - colvarparse::get_keyval(conf, "sizes", nx, nx, colvarparse::parse_silent); - - if (nd < lower_boundaries.size()) nd = lower_boundaries.size(); - - if (! use_actual_value.size()) use_actual_value.assign(nd, false); - if (! periodic.size()) periodic.assign(nd, false); - if (! widths.size()) widths.assign(nd, 1.0); - - cvm::real eps = 1.e-10; - - bool new_params = false; - if (old_nx.size()) { - for (size_t i = 0; i < nd; i++) { - if (old_nx[i] != nx[i] || - cvm::sqrt(cv[i]->dist2(old_lb[i], lower_boundaries[i])) > eps || - cvm::sqrt(cv[i]->dist2(old_ub[i], upper_boundaries[i])) > eps || - cvm::fabs(old_w[i] - widths[i]) > eps) { - new_params = true; - } - } - } else { - new_params = true; - } - - // reallocate the array in case the grid params have just changed - if (new_params) { - init_from_boundaries(); - // data.clear(); // no longer needed: setup calls clear() - return this->setup(nx, T(), mult); - } - - return COLVARS_OK; - } + colvarparse::Parse_Mode const parse_mode = colvarparse::parse_normal); /// \brief Check that the grid information inside (boundaries, /// widths, ...) is consistent with the current setting of the @@ -950,83 +900,33 @@ public: } } + /// Read all grid parameters and data from a formatted stream + std::istream & read_restart(std::istream &is); - /// \brief Read grid entry in restart file - std::istream & read_restart(std::istream &is) - { - std::streampos const start_pos = is.tellg(); - std::string key, conf; - if ((is >> key) && (key == std::string("grid_parameters"))) { - is.seekg(start_pos, std::ios::beg); - is >> colvarparse::read_block("grid_parameters", &conf); - parse_params(conf, colvarparse::parse_silent); - } else { - cvm::log("Grid parameters are missing in the restart file, using those from the configuration.\n"); - is.seekg(start_pos, std::ios::beg); - } - read_raw(is); - return is; - } + /// Read all grid parameters and data from an unformatted stream + cvm::memory_stream & read_restart(cvm::memory_stream &is); - /// \brief Write grid entry in restart file - std::ostream & write_restart(std::ostream &os) - { - write_params(os); - write_raw(os); - return os; - } + /// Write all grid parameters and data to a formatted stream + std::ostream & write_restart(std::ostream &os); + /// Write all grid parameters and data to an unformatted stream + cvm::memory_stream & write_restart(cvm::memory_stream &os); - /// \brief Write the grid data without labels, as they are - /// represented in memory - /// \param buf_size Number of values per line - std::ostream & write_raw(std::ostream &os, - size_t const buf_size = 3) const - { - std::streamsize const w = os.width(); - std::streamsize const p = os.precision(); + /// Read all grid parameters and data from a formatted stream + std::istream &read_raw(std::istream &is); - std::vector ix = new_index(); - size_t count = 0; - for ( ; index_ok(ix); incr(ix)) { - for (size_t imult = 0; imult < mult; imult++) { - os << " " - << std::setw(w) << std::setprecision(p) - << value_output(ix, imult); - if (((++count) % buf_size) == 0) - os << "\n"; - } - } - // write a final newline only if buffer is not empty - if ((count % buf_size) != 0) - os << "\n"; + /// Read all grid parameters and data from an unformatted stream + cvm::memory_stream &read_raw(cvm::memory_stream &is); - return os; - } + /// Write all grid data to a formatted stream (without labels, as they are represented in memory) + /// \param[in,out] os Stream object + /// \param[in] buf_size Number of values per line + std::ostream &write_raw(std::ostream &os, size_t const buf_size = 3) const; - /// \brief Read data written by colvar_grid::write_raw() - std::istream & read_raw(std::istream &is) - { - std::streampos const start_pos = is.tellg(); - - for (std::vector ix = new_index(); index_ok(ix); incr(ix)) { - for (size_t imult = 0; imult < mult; imult++) { - T new_value; - if (is >> new_value) { - value_input(ix, new_value, imult); - } else { - is.clear(); - is.seekg(start_pos, std::ios::beg); - is.setstate(std::ios::failbit); - cvm::error("Error: failed to read all of the grid points from file. Possible explanations: grid parameters in the configuration (lowerBoundary, upperBoundary, width) are different from those in the file, or the file is corrupt/incomplete.\n"); - return is; - } - } - } - - has_data = true; - return is; - } + /// Write all grid data to an unformatted stream + /// \param[in,out] os Stream object + /// \param[in] buf_size Number of values per line (note: ignored because there is no formatting) + cvm::memory_stream &write_raw(cvm::memory_stream &os, size_t const buf_size = 3) const; /// Read a grid written by write_multicol(), incrementing if add is true std::istream & read_multicol(std::istream &is, bool add = false); @@ -1082,16 +982,50 @@ public: } /// \brief Get the binned count indexed by ix from the newly read data - inline size_t const & new_count(std::vector const &ix, - size_t const &imult = 0) + inline size_t const & new_value(std::vector const &ix) { - return new_data[address(ix) + imult]; + return new_data[address(ix)]; } + /// Write the current grid parameters to a string + std::string get_state_params() const; + + /// Read new grid parameters from a string + int parse_params(std::string const &conf, + colvarparse::Parse_Mode const parse_mode = colvarparse::parse_normal); + + /// Read all grid parameters and data from a formatted stream + std::istream & read_restart(std::istream &is); + + /// Read all grid parameters and data from an unformatted stream + cvm::memory_stream & read_restart(cvm::memory_stream &is); + + /// Write all grid parameters and data to a formatted stream + std::ostream & write_restart(std::ostream &os); + + /// Write all grid parameters and data to an unformatted stream + cvm::memory_stream & write_restart(cvm::memory_stream &os); + + /// Read all grid parameters and data from a formatted stream + std::istream &read_raw(std::istream &is); + + /// Read all grid parameters and data from an unformatted stream + cvm::memory_stream &read_raw(cvm::memory_stream &is); + + /// Write all grid data to a formatted stream (without labels, as they are represented in memory) + /// \param[in,out] os Stream object + /// \param[in] buf_size Number of values per line + std::ostream &write_raw(std::ostream &os, size_t const buf_size = 3) const; + + /// Write all grid data to an unformatted stream + /// \param[in,out] os Stream object + /// \param[in] buf_size Number of values per line (note: ignored because there is no formatting) + cvm::memory_stream &write_raw(cvm::memory_stream &os, size_t const buf_size = 3) const; + /// Read a grid written by write_multicol(), incrementin if data is true std::istream & read_multicol(std::istream &is, bool add = false); - /// Read a grid written by write_multicol(), incrementin if data is true + /// Read a grid written by write_multicol(), incrementing if add is true int read_multicol(std::string const &filename, std::string description = "grid file", bool add = false); @@ -1129,10 +1063,88 @@ public: has_data = true; } + /// \brief Return the average number of samples in a given "radius" around current bin + /// Really a hypercube of length 2*radius + 1 + inline int local_sample_count(int radius) + { + std::vector ix0 = new_index(); + std::vector ix = new_index(); + + for (size_t i = 0; i < nd; i++) { + ix0[i] = current_bin_scalar_bound(i); + } + if (radius < 1) { + // Simple case: no averaging + if (index_ok(ix0)) + return value(ix0); + else + return 0; + } + size_t count = 0; + size_t nbins = 0; + int i, j, k; + bool edge; + ix = ix0; + // Treat each dimension separately to simplify code + switch (nd) + { + case 1: + for (i = -radius; i <= radius; i++) { + ix[0] = ix0[0] + i; + edge = wrap_detect_edge(ix); + if (!edge) { + nbins++; + count += value(ix); + } + } + break; + case 2: + for (i = -radius; i <= radius; i++) { + ix[0] = ix0[0] + i; + for (j = -radius; j <= radius; j++) { + ix[1] = ix0[1] + j; + edge = wrap_detect_edge(ix); + if (!edge) { + nbins++; + count += value(ix); + } + } + } + break; + case 3: + for (i = -radius; i <= radius; i++) { + ix[0] = ix0[0] + i; + for (j = -radius; j <= radius; j++) { + ix[1] = ix0[1] + j; + for (k = -radius; k <= radius; k++) { + ix[2] = ix0[2] + k; + edge = wrap_detect_edge(ix); + if (!edge) { + nbins++; + count += value(ix); + } + } + } + } + break; + default: + cvm::error("Error: local_sample_count is not implemented for grids of dimension > 3", COLVARS_NOT_IMPLEMENTED); + break; + } + + if (nbins) + // Integer division - an error on the order of 1 doesn't matter + return count / nbins; + else + return 0.0; + } + + /// \brief Return the log-gradient from finite differences /// on the *same* grid for dimension n + /// (colvar_grid_count) inline cvm::real log_gradient_finite_diff(const std::vector &ix0, - int n = 0) + int n = 0, int offset = 0) { cvm::real A0, A1, A2; std::vector ix = ix0; @@ -1140,10 +1152,10 @@ public: // TODO this can be rewritten more concisely with wrap_edge() if (periodic[n]) { ix[n]--; wrap(ix); - A0 = value(ix); + A0 = value(ix) + offset; ix = ix0; ix[n]++; wrap(ix); - A1 = value(ix); + A1 = value(ix) + offset; if (A0 * A1 == 0) { return 0.; // can't handle empty bins } else { @@ -1152,10 +1164,10 @@ public: } } else if (ix[n] > 0 && ix[n] < nx[n]-1) { // not an edge ix[n]--; - A0 = value(ix); + A0 = value(ix) + offset; ix = ix0; ix[n]++; - A1 = value(ix); + A1 = value(ix) + offset; if (A0 * A1 == 0) { return 0.; // can't handle empty bins } else { @@ -1166,9 +1178,9 @@ public: // edge: use 2nd order derivative int increment = (ix[n] == 0 ? 1 : -1); // move right from left edge, or the other way around - A0 = value(ix); - ix[n] += increment; A1 = value(ix); - ix[n] += increment; A2 = value(ix); + A0 = value(ix) + offset; + ix[n] += increment; A1 = value(ix) + offset; + ix[n] += increment; A2 = value(ix) + offset; if (A0 * A1 * A2 == 0) { return 0.; // can't handle empty bins } else { @@ -1178,8 +1190,10 @@ public: } } + /// \brief Return the gradient of discrete count from finite differences /// on the *same* grid for dimension n + /// (colvar_grid_count) inline cvm::real gradient_finite_diff(const std::vector &ix0, int n = 0) { @@ -1261,10 +1275,45 @@ public: has_data = true; } + /// Write the current grid parameters to a string + std::string get_state_params() const; + + /// Read new grid parameters from a string + int parse_params(std::string const &conf, + colvarparse::Parse_Mode const parse_mode = colvarparse::parse_normal); + + /// Read all grid parameters and data from a formatted stream + std::istream & read_restart(std::istream &is); + + /// Read all grid parameters and data from an unformatted stream + cvm::memory_stream & read_restart(cvm::memory_stream &is); + + /// Write all grid parameters and data to a formatted stream + std::ostream & write_restart(std::ostream &os); + + /// Write all grid parameters and data to an unformatted stream + cvm::memory_stream & write_restart(cvm::memory_stream &os); + + /// Read all grid parameters and data from a formatted stream + std::istream &read_raw(std::istream &is); + + /// Read all grid parameters and data from an unformatted stream + cvm::memory_stream &read_raw(cvm::memory_stream &is); + + /// Write all grid data to a formatted stream (without labels, as they are represented in memory) + /// \param[in,out] os Stream object + /// \param[in] buf_size Number of values per line + std::ostream &write_raw(std::ostream &os, size_t const buf_size = 3) const; + + /// Write all grid data to an unformatted stream + /// \param[in,out] os Stream object + /// \param[in] buf_size Number of values per line (note: ignored because there is no formatting) + cvm::memory_stream &write_raw(cvm::memory_stream &os, size_t const buf_size = 3) const; + /// Read a grid written by write_multicol(), incrementin if data is true std::istream & read_multicol(std::istream &is, bool add = false); - /// Read a grid written by write_multicol(), incrementin if data is true + /// Read a grid written by write_multicol(), incrementing if add is true int read_multicol(std::string const &filename, std::string description = "grid file", bool add = false); @@ -1336,8 +1385,61 @@ public: } } + + /// \brief Return the log-gradient from finite differences + /// on the *same* grid for dimension n + /// (colvar_grid_scalar) + inline cvm::real log_gradient_finite_diff(const std::vector &ix0, + int n = 0, int offset = 0) + { + cvm::real A0, A1, A2; + std::vector ix = ix0; + + // TODO this can be rewritten more concisely with wrap_edge() + if (periodic[n]) { + ix[n]--; wrap(ix); + A0 = value(ix) + offset; + ix = ix0; + ix[n]++; wrap(ix); + A1 = value(ix) + offset; + if (A0 * A1 == 0) { + return 0.; // can't handle empty bins + } else { + return (cvm::logn(A1) - cvm::logn(A0)) + / (widths[n] * 2.); + } + } else if (ix[n] > 0 && ix[n] < nx[n]-1) { // not an edge + ix[n]--; + A0 = value(ix) + offset; + ix = ix0; + ix[n]++; + A1 = value(ix) + offset; + if (A0 * A1 == 0) { + return 0.; // can't handle empty bins + } else { + return (cvm::logn(A1) - cvm::logn(A0)) + / (widths[n] * 2.); + } + } else { + // edge: use 2nd order derivative + int increment = (ix[n] == 0 ? 1 : -1); + // move right from left edge, or the other way around + A0 = value(ix) + offset; + ix[n] += increment; A1 = value(ix) + offset; + ix[n] += increment; A2 = value(ix) + offset; + if (A0 * A1 * A2 == 0) { + return 0.; // can't handle empty bins + } else { + return (-1.5 * cvm::logn(A0) + 2. * cvm::logn(A1) + - 0.5 * cvm::logn(A2)) * increment / widths[n]; + } + } + } + + /// \brief Return the gradient of discrete count from finite differences /// on the *same* grid for dimension n + /// (colvar_grid_scalar) inline cvm::real gradient_finite_diff(const std::vector &ix0, int n = 0) { @@ -1365,7 +1467,7 @@ public: if (A0 * A1 == 0) { return 0.; // can't handle empty bins } else { - return (A1 - A0) / (widths[n] * 2.); + return cvm::real(A1 - A0) / (widths[n] * 2.); } } else { // edge: use 2nd order derivative @@ -1374,27 +1476,29 @@ public: A0 = value(ix); ix[n] += increment; A1 = value(ix); ix[n] += increment; A2 = value(ix); - return (-1.5 * A0 + 2. * A1 - - 0.5 * A2) * increment / widths[n]; + return (-1.5 * cvm::real(A0) + 2. * cvm::real(A1) + - 0.5 * cvm::real(A2)) * increment / widths[n]; } } + /// \brief Return the value of the function at ix divided by its /// number of samples (if the count grid is defined) - virtual cvm::real value_output(std::vector const &ix, - size_t const &imult = 0) const + virtual inline cvm::real value_output(std::vector const &ix, + size_t const &imult = 0) const override { + int s; if (imult > 0) { cvm::error("Error: trying to access a component " "larger than 1 in a scalar data grid.\n"); return 0.; } if (samples) { - return (samples->value(ix) > 0) ? - (data[address(ix)] / cvm::real(samples->value(ix))) : + return ( (s = samples->value(ix)) > 0) ? + (data[address(ix) + imult] / cvm::real(s)) : 0.0; } else { - return data[address(ix)]; + return data[address(ix) + imult]; } } @@ -1402,7 +1506,7 @@ public: virtual void value_input(std::vector const &ix, cvm::real const &new_value, size_t const &imult = 0, - bool add = false) + bool add = false) override { if (imult > 0) { cvm::error("Error: trying to access a component " @@ -1411,7 +1515,7 @@ public: } if (add) { if (samples) - data[address(ix)] += new_value * samples->new_count(ix); + data[address(ix)] += new_value * samples->new_value(ix); else data[address(ix)] += new_value; } else { @@ -1438,6 +1542,10 @@ public: /// \brief Assuming that the map is a normalized probability density, /// calculates the entropy (uses widths if they are defined) cvm::real entropy() const; + + /// \brief Return the RMSD between this grid's data and another one + /// Grids must have the same dimensions. + cvm::real grid_rmsd(colvar_grid_scalar const &other_grid) const; }; @@ -1449,11 +1557,7 @@ public: /// \brief Provide the sample count by which each binned value /// should be divided - colvar_grid_count *samples; - - /// \brief Provide the floating point weights by which each binned value - /// should be divided (alternate to samples, only one should be non-null) - colvar_grid_scalar *weights; + std::shared_ptr samples; /// Default constructor colvar_grid_gradient(); @@ -1471,26 +1575,68 @@ public: /// Constructor from a multicol file colvar_grid_gradient(std::string &filename); - /// Read a grid written by write_multicol(), incrementin if data is true - virtual std::istream & read_multicol(std::istream &is, bool add = false); + /// Constructor from a vector of colvars and a pointer to the count grid + colvar_grid_gradient(std::vector &colvars, std::shared_ptr samples_in); + + /// Parameters for smoothing data with low sampling + int full_samples; + int min_samples; + + /// Write the current grid parameters to a string + std::string get_state_params() const; + + /// Read new grid parameters from a string + int parse_params(std::string const &conf, + colvarparse::Parse_Mode const parse_mode = colvarparse::parse_normal); + + /// Read all grid parameters and data from a formatted stream + std::istream & read_restart(std::istream &is); + + /// Read all grid parameters and data from an unformatted stream + cvm::memory_stream & read_restart(cvm::memory_stream &is); + + /// Write all grid parameters and data to a formatted stream + std::ostream & write_restart(std::ostream &os); + + /// Write all grid parameters and data to an unformatted stream + cvm::memory_stream & write_restart(cvm::memory_stream &os); + + /// Read all grid parameters and data from a formatted stream + std::istream &read_raw(std::istream &is); + + /// Read all grid parameters and data from an unformatted stream + cvm::memory_stream &read_raw(cvm::memory_stream &is); + + /// Write all grid data to a formatted stream (without labels, as they are represented in memory) + /// \param[in,out] os Stream object + /// \param[in] buf_size Number of values per line + std::ostream &write_raw(std::ostream &os, size_t const buf_size = 3) const; + + /// Write all grid data to an unformatted stream + /// \param[in,out] os Stream object + /// \param[in] buf_size Number of values per line (note: ignored because there is no formatting) + cvm::memory_stream &write_raw(cvm::memory_stream &os, size_t const buf_size = 3) const; /// Read a grid written by write_multicol(), incrementin if data is true - virtual int read_multicol(std::string const &filename, + std::istream & read_multicol(std::istream &is, bool add = false); + + /// Read a grid written by write_multicol(), incrementin if data is true + int read_multicol(std::string const &filename, std::string description = "grid file", bool add = false); /// Write grid in a format which is both human-readable and gnuplot-friendly - virtual std::ostream & write_multicol(std::ostream &os) const; + std::ostream & write_multicol(std::ostream &os) const; /// Write grid in a format which is both human-readable and gnuplot-friendly - virtual int write_multicol(std::string const &filename, + int write_multicol(std::string const &filename, std::string description = "grid file") const; /// Write the grid data without labels, as they are represented in memory - virtual std::ostream & write_opendx(std::ostream &os) const; + std::ostream & write_opendx(std::ostream &os) const; /// Write the grid data without labels, as they are represented in memory - virtual int write_opendx(std::string const &filename, + int write_opendx(std::string const &filename, std::string description = "grid file") const; /// \brief Get a vector with the binned value(s) indexed by ix, normalized if applicable @@ -1516,6 +1662,7 @@ public: } } + /// \brief Accumulate the value inline void acc_value(std::vector const &ix, std::vector const &values) { for (size_t imult = 0; imult < mult; imult++) { @@ -1535,28 +1682,89 @@ public: samples->incr_count(ix); } - /// \brief Accumulate the gradient based on the force (i.e. sums the - /// opposite of the force) with a non-integer weight - inline void acc_force_weighted(std::vector const &ix, - cvm::real const *forces, - cvm::real weight) { - for (size_t imult = 0; imult < mult; imult++) { - data[address(ix) + imult] -= forces[imult] * weight; - } - weights->acc_value(ix, weight); - } - /// \brief Return the value of the function at ix divided by its /// number of samples (if the count grid is defined) virtual cvm::real value_output(std::vector const &ix, - size_t const &imult = 0) const + size_t const &imult = 0) const override { - if (samples) - return (samples->value(ix) > 0) ? - (data[address(ix) + imult] / cvm::real(samples->value(ix))) : + int s; + if (samples) { + return ( (s = samples->value(ix)) > 0) ? + (data[address(ix) + imult] / cvm::real(s)) : 0.0; - else + } else { return data[address(ix) + imult]; + } + } + + /// Compute the inverse weight corresponding to smoothing factor as in ABF + /// to normalize sums over steps into averages + inline cvm::real smooth_inverse_weight(cvm::real weight) + { + cvm::real fact; + if ( weight <= min_samples ) { + fact = 0.0; + } else if ( weight < full_samples ) { + fact = (weight - min_samples) / (weight * cvm::real(full_samples - min_samples)); + } else { + fact = 1.0 / weight; + } + return fact; + } + + + /// \brief Return the scalar value of the function at ix divided by its + /// number of samples (if the count grid is defined), possibly smoothed + /// by a ramp function going from 0 to 1 between minSamples and fullSamples. + /// Only makes sense if dimension is 1 + virtual inline cvm::real value_output_smoothed(std::vector const &ix, bool smoothed = true) + { + cvm::real weight, fact; + + if (samples) { + weight = cvm::real(samples->value(ix)); + } else { + weight = 1.; + } + + if (smoothed) { + fact = smooth_inverse_weight(weight); + } else { + fact = weight > 0. ? 1. / weight : 0.; + } + + return fact * data[address(ix)]; + } + + /// \brief Obtain the vector value of the function at ix divided by its + /// number of samples (if the count grid is defined), possibly smoothed + /// by a ramp function going from 0 to 1 between minSamples and fullSamples. + inline void vector_value_smoothed(std::vector const &ix, cvm::real *grad, bool smoothed = true) + { + cvm::real weight, fact; + + if (samples) { + weight = cvm::real(samples->value(ix)); + } else { + weight = 1.; + } + + if (smoothed) { + fact = smooth_inverse_weight(weight); + } else { + fact = weight > 0. ? 1. / weight : 0.; + } + + cvm::real *p = &(data[address(ix)]); + + // Appease Clang analyzer, which likes to assume that mult is zero + #ifdef __clang_analyzer__ + assert(mult > 0); + #endif + + for (size_t imult = 0; imult < mult; imult++) { + grad[imult] = fact * p[imult]; + } } /// \brief Get the value from a formatted output and transform it @@ -1565,11 +1773,11 @@ public: virtual void value_input(std::vector const &ix, cvm::real const &new_value, size_t const &imult = 0, - bool add = false) + bool add = false) override { if (add) { if (samples) - data[address(ix) + imult] += new_value * samples->new_count(ix); + data[address(ix) + imult] += new_value * samples->new_value(ix); else data[address(ix) + imult] += new_value; } else { @@ -1583,31 +1791,26 @@ public: /// Compute and return average value for a 1D gradient grid - inline cvm::real average() + inline cvm::real average(bool smoothed = false) { - size_t n = 0; - if (nd != 1 || nx[0] == 0) { return 0.0; } cvm::real sum = 0.0; - std::vector ix = new_index(); - if (samples) { - for ( ; index_ok(ix); incr(ix)) { - if ( (n = samples->value(ix)) ) - sum += value(ix) / n; - } - } else { - for ( ; index_ok(ix); incr(ix)) { - sum += value(ix); - } + for (std::vector ix = new_index(); index_ok(ix); incr(ix)) { + sum += value_output_smoothed(ix, smoothed); } + return (sum / cvm::real(nx[0])); } + /// \brief Return the RMSD between this grid's data and another one + /// Grids must have the same dimensions. + cvm::real grid_rmsd(colvar_grid_gradient const &other_grid) const; + /// \brief If the grid is 1-dimensional, integrate it and write the - /// integral to a file + /// integral to a file (DEPRECATED by the integrate_potential class) void write_1D_integral(std::ostream &os); }; @@ -1626,18 +1829,22 @@ class integrate_potential : public colvar_grid_scalar {} /// Constructor from a vector of colvars + gradient grid - integrate_potential(std::vector &colvars, colvar_grid_gradient * gradients); + integrate_potential(std::vector &colvars, std::shared_ptr gradients); /// Constructor from a gradient grid (for processing grid files without a Colvars config) - integrate_potential(colvar_grid_gradient * gradients); + integrate_potential(std::shared_ptr gradients); /// \brief Calculate potential from divergence (in 2D); return number of steps - int integrate(const int itmax, const cvm::real & tol, cvm::real & err); + int integrate(const int itmax, const cvm::real & tol, cvm::real & err, bool verbose = true); /// \brief Update matrix containing divergence and boundary conditions /// based on new gradient point value, in neighboring bins void update_div_neighbors(const std::vector &ix); + /// \brief Update matrix containing divergence and boundary conditions + /// called by update_div_neighbors and by colvarbias_abf::adiabatic_reweighting_update_gradient_pmf + void update_div_local(const std::vector &ix); + /// \brief Set matrix containing divergence and boundary conditions /// based on complete gradient grid void set_div(); @@ -1648,20 +1855,20 @@ class integrate_potential : public colvar_grid_scalar add_constant(-1.0 * minimum_value()); } + /// \brief Flag requesting the use of a smoothed version of the gradient (default: false) + bool b_smoothed; + + protected: // Reference to gradient grid - colvar_grid_gradient *gradients; + std::shared_ptr gradients; /// Array holding divergence + boundary terms (modified Neumann) if not periodic std::vector divergence; // std::vector inv_lap_diag; // Inverse of the diagonal of the Laplacian; for conditioning - /// \brief Update matrix containing divergence and boundary conditions - /// called by update_div_neighbors - void update_div_local(const std::vector &ix); - /// Obtain the gradient vector at given location ix, if available /// or zero if it is on the edge of the gradient grid /// ix gets wrapped in PBC diff --git a/lib/colvars/colvargrid_def.h b/lib/colvars/colvargrid_def.h index f2245f3d81..fa6531271b 100644 --- a/lib/colvars/colvargrid_def.h +++ b/lib/colvars/colvargrid_def.h @@ -19,6 +19,233 @@ #include "colvarproxy.h" #include "colvar.h" #include "colvargrid.h" +#include "colvars_memstream.h" + + +template IST &read_restart_template_(colvar_grid &g, IST &is) +{ + auto const start_pos = is.tellg(); + std::string conf; + if ((is >> colvarparse::read_block("grid_parameters", &conf)) && + (g.parse_params(conf, colvarparse::parse_restart) == COLVARS_OK) && g.read_raw(is)) { + return is; + } + auto const error_pos = is.tellg(); + is.clear(); + is.seekg(start_pos); + is.setstate(std::ios::failbit); + cvm::error("Error: in reading grid state from stream at position " + cvm::to_str(error_pos) + + "\n", + COLVARS_INPUT_ERROR); + return is; +} + + +template std::istream &colvar_grid::read_restart(std::istream &is) +{ + return read_restart_template_(*this, is); +} + + +template cvm::memory_stream &colvar_grid::read_restart(cvm::memory_stream &is) +{ + return read_restart_template_(*this, is); +} + + +template std::ostream &colvar_grid::write_restart(std::ostream &os) +{ + os << "grid_parameters {\n" << get_state_params() << "}\n"; + write_raw(os); + return os; +} + + +template cvm::memory_stream &colvar_grid::write_restart(cvm::memory_stream &os) +{ + os << std::string("grid_parameters") << get_state_params(); + write_raw(os); + return os; +} + + +template IST &read_raw_template_(colvar_grid &g, IST &is) +{ + auto const start_pos = is.tellg(); + + for (std::vector ix = g.new_index(); g.index_ok(ix); g.incr(ix)) { + for (size_t imult = 0; imult < g.mult; imult++) { + T new_value; + if (is >> new_value) { + g.value_input(ix, new_value, imult); + } else { + is.clear(); + is.seekg(start_pos); + is.setstate(std::ios::failbit); + cvm::error( + "Error: failed to read all of the grid points from file. Possible explanations: grid " + "parameters in the configuration (lowerBoundary, upperBoundary, width) are different " + "from those in the file, or the file is corrupt/incomplete.\n", + COLVARS_INPUT_ERROR); + return is; + } + } + } + + g.has_data = true; + return is; +} + + +template std::istream &colvar_grid::read_raw(std::istream &is) +{ + return read_raw_template_(*this, is); +} + + +template cvm::memory_stream &colvar_grid::read_raw(cvm::memory_stream &is) +{ + return read_raw_template_(*this, is); +} + + +template +std::ostream &colvar_grid::write_raw(std::ostream &os, size_t const buf_size) const +{ + auto const w = os.width(); + auto const p = os.precision(); + + size_t count = 0; + for (auto ix = new_index(); index_ok(ix); incr(ix)) { + for (size_t imult = 0; imult < mult; imult++) { + os << " " << std::setw(w) << std::setprecision(p) << value_output(ix, imult); + if (((++count) % buf_size) == 0) + os << "\n"; + } + } + // write a final newline only if buffer is not empty + if ((count % buf_size) != 0) + os << "\n"; + + return os; +} + + +template +cvm::memory_stream &colvar_grid::write_raw(cvm::memory_stream &os, size_t const buf_size) const +{ + for (auto ix = new_index(); index_ok(ix); incr(ix)) { + for (size_t imult = 0; imult < mult; imult++) { + os << value_output(ix, imult); + } + } + return os; +} + + +template std::string colvar_grid::get_state_params() const +{ + std::ostringstream os; + size_t i; + os << " n_colvars " << nd << "\n"; + + os << " lower_boundaries "; + for (i = 0; i < nd; i++) + os << " " << lower_boundaries[i]; + os << "\n"; + + os << " upper_boundaries "; + for (i = 0; i < nd; i++) + os << " " << upper_boundaries[i]; + os << "\n"; + + os << " widths "; + for (i = 0; i < nd; i++) + os << " " << widths[i]; + os << "\n"; + + os << " sizes "; + for (i = 0; i < nd; i++) + os << " " << nx[i]; + os << "\n"; + + return os.str(); +} + + +template int colvar_grid::parse_params(std::string const &conf, + colvarparse::Parse_Mode const parse_mode) +{ + if (cvm::debug()) + cvm::log("Reading grid configuration from string.\n"); + + std::vector old_nx = nx; + std::vector old_lb = lower_boundaries; + std::vector old_ub = upper_boundaries; + std::vector old_w = widths; + + { + size_t nd_in = 0; + // this is only used in state files + colvarparse::get_keyval(conf, "n_colvars", nd_in, nd, colvarparse::parse_silent); + if (nd_in != nd) { + cvm::error("Error: trying to read data for a grid " + "that contains a different number of colvars ("+ + cvm::to_str(nd_in)+") than the grid defined " + "in the configuration file("+cvm::to_str(nd)+ + ").\n"); + return COLVARS_ERROR; + } + } + + // underscore keywords are used in state file + colvarparse::get_keyval(conf, "lower_boundaries", + lower_boundaries, lower_boundaries, colvarparse::parse_silent); + colvarparse::get_keyval(conf, "upper_boundaries", + upper_boundaries, upper_boundaries, colvarparse::parse_silent); + + // camel case keywords are used in config file + colvarparse::get_keyval(conf, "lowerBoundaries", + lower_boundaries, lower_boundaries, parse_mode); + colvarparse::get_keyval(conf, "upperBoundaries", + upper_boundaries, upper_boundaries, parse_mode); + + colvarparse::get_keyval(conf, "widths", widths, widths, parse_mode); + + // only used in state file + colvarparse::get_keyval(conf, "sizes", nx, nx, colvarparse::parse_silent); + + if (nd < lower_boundaries.size()) nd = lower_boundaries.size(); + + if (! use_actual_value.size()) use_actual_value.assign(nd, false); + if (! periodic.size()) periodic.assign(nd, false); + if (! widths.size()) widths.assign(nd, 1.0); + + cvm::real eps = 1.e-10; + + bool new_params = false; + if (old_nx.size()) { + for (size_t i = 0; i < nd; i++) { + if (old_nx[i] != nx[i] || + cvm::sqrt(cv[i]->dist2(old_lb[i], lower_boundaries[i])) > eps || + cvm::sqrt(cv[i]->dist2(old_ub[i], upper_boundaries[i])) > eps || + cvm::fabs(old_w[i] - widths[i]) > eps) { + new_params = true; + } + } + } else { + new_params = true; + } + + // reallocate the array in case the grid params have just changed + if (new_params) { + init_from_boundaries(); + // data.clear(); // no longer needed: setup calls clear() + return this->setup(nx, T(), mult); + } + + return COLVARS_OK; +} template @@ -90,6 +317,9 @@ std::istream & colvar_grid::read_multicol(std::istream &is, bool add) for (size_t i = 0; i < nd; i++ ) { if ( !(is >> x) ) end_of_file = true; bin[i] = value_to_bin_scalar(x, i); + // if x is out of bounds and we are using PBC, wrap it + // Ignore out of bounds points in non-PBC + wrap_detect_edge(bin); } if (end_of_file) break; diff --git a/lib/colvars/colvarmodule.cpp b/lib/colvars/colvarmodule.cpp index 68cd402e1c..25b1efe209 100644 --- a/lib/colvars/colvarmodule.cpp +++ b/lib/colvars/colvarmodule.cpp @@ -7,13 +7,10 @@ // If you wish to distribute your changes, please submit them to the // Colvars repository at GitHub. -#include #include -#include -#include -#include +#include +#include #include -#include #include "colvarmodule.h" #include "colvarparse.h" @@ -21,6 +18,7 @@ #include "colvar.h" #include "colvarbias.h" #include "colvarbias_abf.h" +#include "colvarbias_abmd.h" #include "colvarbias_alb.h" #include "colvarbias_histogram.h" #include "colvarbias_histogram_reweight_amd.h" @@ -29,7 +27,7 @@ #include "colvarscript.h" #include "colvaratoms.h" #include "colvarcomp.h" - +#include "colvars_memstream.h" /// Track usage of Colvars features @@ -69,6 +67,11 @@ protected: }; +namespace { + constexpr uint32_t colvars_magic_number = 2013813594; +} + + colvarmodule::colvarmodule(colvarproxy *proxy_in) { depth_s = 0; @@ -98,16 +101,14 @@ colvarmodule::colvarmodule(colvarproxy *proxy_in) version_int = proxy->get_version_from_string(COLVARS_VERSION); cvm::log(cvm::line_marker); - cvm::log("Initializing the collective variables module, version "+ - version()+".\n"); + cvm::log( + "Initializing the collective variables module, version " + version() + + (patch_version_number() ? (" (patch " + cvm::to_str(patch_version_number()) + ")") : "") + + ".\n"); cvm::log("Please cite Fiorin et al, Mol Phys 2013:\n" " https://doi.org/10.1080/00268976.2013.813594\n" "as well as all other papers listed below for individual features used.\n"); - if (proxy->smp_enabled() == COLVARS_OK) { - cvm::log("SMP parallelism is enabled; if needed, use \"smp off\" to override this.\n"); - } - #if (__cplusplus >= 201103L) cvm::log("This version was built with the C++11 standard or higher.\n"); #else @@ -116,8 +117,38 @@ colvarmodule::colvarmodule(colvarproxy *proxy_in) " https://colvars.github.io/README-c++11.html\n"); #endif + cvm::log("Summary of compile-time features available in this build:\n"); + + if (proxy->check_smp_enabled() == COLVARS_NOT_IMPLEMENTED) { + cvm::log(" - SMP parallelism: not available\n"); + } else { + if (proxy->check_smp_enabled() == COLVARS_OK) { + cvm::log(" - SMP parallelism: enabled (num. threads = " + to_str(proxy->smp_num_threads()) + ")\n"); + } else { + cvm::log(" - SMP parallelism: available, but not enabled\n"); + } + } + +#if defined(LEPTON) + cvm::log(" - Lepton custom functions: available\n"); +#else + cvm::log(" - Lepton custom functions: not available\n"); +#endif + +#if defined(COLVARS_TCL) + cvm::log(" - Tcl interpreter: available\n"); +#else + cvm::log(" - Tcl interpreter: not available\n"); +#endif + // set initial default values + binary_restart = false; + char const *env_var = getenv("COLVARS_BINARY_RESTART"); + if (env_var && atoi(env_var)) { + binary_restart = true; + } + // "it_restart" will be set by the input state file, if any; // "it" should be updated by the proxy colvarmodule::it = colvarmodule::it_restart = 0; @@ -182,6 +213,13 @@ size_t colvarmodule::size() const } +void colvarmodule::set_initial_step(step_number it_in) +{ + cvm::log("Setting initial step number from MD engine: " + cvm::to_str(it_in) + "\n"); + it = it_restart = it_in; +} + + int colvarmodule::read_config_file(char const *config_filename) { cvm::log(cvm::line_marker); @@ -327,6 +365,7 @@ void colvarmodule::config_changed() int colvarmodule::parse_global_params(std::string const &conf) { + int error_code = COLVARS_OK; // TODO document and then echo this keyword parse->get_keyval(conf, "logLevel", log_level_, log_level_, colvarparse::parse_silent); @@ -334,10 +373,7 @@ int colvarmodule::parse_global_params(std::string const &conf) std::string units; if (parse->get_keyval(conf, "units", units)) { units = colvarparse::to_lower_cppstr(units); - int error_code = proxy->set_unit_system(units, (colvars.size() != 0)); - if (error_code != COLVARS_OK) { - return error_code; - } + error_code |= proxy->set_unit_system(units, (colvars.size() != 0)); } } @@ -346,7 +382,7 @@ int colvarmodule::parse_global_params(std::string const &conf) size_t pos = 0; while (parse->key_lookup(conf, "indexFile", &index_file_name, &pos)) { cvm::log("# indexFile = \""+index_file_name+"\"\n"); - read_index_file(index_file_name.c_str()); + error_code |= read_index_file(index_file_name.c_str()); index_file_name.clear(); } } @@ -358,9 +394,8 @@ int colvarmodule::parse_global_params(std::string const &conf) } bool b_analysis = true; - if (parse->get_keyval(conf, "analysis", b_analysis, true, - colvarparse::parse_silent)) { - cvm::log("Warning: keyword \"analysis\" is deprecated: it is now set " + if (parse->get_keyval(conf, "analysis", b_analysis, true, colvarparse::parse_silent)) { + cvm::log("Warning: keyword \"analysis\" is deprecated: it is now always set " "to true; individual analyses are performed only if requested."); } @@ -391,7 +426,12 @@ int colvarmodule::parse_global_params(std::string const &conf) parse->get_keyval(conf, "sourceTclFile", source_Tcl_script); #endif - return cvm::get_error(); + if (proxy->engine_name() == "GROMACS" && proxy->version_number() >= 20231003) { + parse->get_keyval(conf, "defaultInputStateFile", default_input_state_file_, + default_input_state_file_); + } + + return error_code; } @@ -522,6 +562,9 @@ int colvarmodule::parse_biases(std::string const &conf) /// initialize ABF instances parse_biases_type(conf, "abf"); + /// initialize ABMD instances + parse_biases_type(conf, "abmd"); + /// initialize adaptive linear biases parse_biases_type(conf, "ALB"); @@ -791,28 +834,26 @@ int colvarmodule::calc() // write restart files and similar data if (restart_out_freq && (cvm::step_relative() > 0) && - ((cvm::step_absolute() % restart_out_freq) == 0) ) { + ((cvm::step_absolute() % restart_out_freq) == 0)) { if (restart_out_name.size()) { // Write restart file, if different from main output error_code |= write_restart_file(restart_out_name); - } else { - error_code |= write_restart_file(output_prefix()+".colvars.state"); + } else if (output_prefix().size()) { + error_code |= write_restart_file(output_prefix() + ".colvars.state"); } - cvm::increase_depth(); - for (std::vector::iterator cvi = colvars.begin(); - cvi != colvars.end(); - cvi++) { - // TODO remove this when corrFunc becomes a bias - error_code |= (*cvi)->write_output_files(); + if (output_prefix().size()) { + cvm::increase_depth(); + for (std::vector::iterator cvi = colvars.begin(); cvi != colvars.end(); cvi++) { + // TODO remove this when corrFunc becomes a bias + error_code |= (*cvi)->write_output_files(); + } + for (std::vector::iterator bi = biases.begin(); bi != biases.end(); bi++) { + error_code |= (*bi)->write_state_to_replicas(); + } + cvm::decrease_depth(); } - for (std::vector::iterator bi = biases.begin(); - bi != biases.end(); - bi++) { - error_code |= (*bi)->write_state_to_replicas(); - } - cvm::decrease_depth(); } // Write output files for biases, at the specified frequency for each @@ -881,7 +922,7 @@ int colvarmodule::calc_colvars() } // if SMP support is available, split up the work - if (proxy->smp_enabled() == COLVARS_OK) { + if (proxy->check_smp_enabled() == COLVARS_OK) { // first, calculate how much work (currently, how many active CVCs) each colvar has @@ -963,8 +1004,16 @@ int colvarmodule::calc_biases() } } - // if SMP support is available, split up the work - if (proxy->smp_enabled() == COLVARS_OK) { + bool biases_need_main_thread = false; + for (bi = biases_active()->begin(); bi != biases_active()->end(); bi++) { + if ((*bi)->replica_share_freq() > 0) { + // Biases that share data with replicas need read/write access to I/O or MPI + biases_need_main_thread = true; + } + } + + // If SMP support is available, split up the work (unless biases need to use main thread's memory) + if (proxy->check_smp_enabled() == COLVARS_OK && !biases_need_main_thread) { if (use_scripted_forces && !scripting_after_biases) { // calculate biases and scripted forces in parallel @@ -980,10 +1029,12 @@ int colvarmodule::calc_biases() error_code |= calc_scripted_forces(); } + // Straight loop over biases on a single thread cvm::increase_depth(); for (bi = biases_active()->begin(); bi != biases_active()->end(); bi++) { error_code |= (*bi)->update(); if (cvm::get_error()) { + cvm::decrease_depth(); return error_code; } } @@ -994,7 +1045,7 @@ int colvarmodule::calc_biases() total_bias_energy += (*bi)->get_energy(); } - return (cvm::get_error() ? COLVARS_ERROR : COLVARS_OK); + return error_code; } @@ -1082,9 +1133,22 @@ int colvarmodule::write_restart_file(std::string const &out_name) cvm::log("Saving collective variables state to \""+out_name+"\".\n"); std::ostream &restart_out_os = proxy->output_stream(out_name, "state file"); if (!restart_out_os) return COLVARS_FILE_ERROR; - if (!write_restart(restart_out_os)) { - return cvm::error("Error: in writing restart file.\n", COLVARS_FILE_ERROR); + + if (binary_restart) { + cvm::memory_stream mem_os; + if (!write_state(mem_os)) { + return cvm::error("Error: in writing binary state information to file.\n", COLVARS_ERROR); + } + if (!restart_out_os.write(reinterpret_cast(mem_os.output_buffer()), + mem_os.length())) { + return cvm::error("Error: in writing restart file.\n", COLVARS_FILE_ERROR); + } + } else { + if (!write_state(restart_out_os)) { + return cvm::error("Error: in writing restart file.\n", COLVARS_FILE_ERROR); + } } + proxy->close_output_stream(out_name); // Take the opportunity to flush colvars.traj @@ -1097,7 +1161,7 @@ int colvarmodule::write_restart_string(std::string &output) { cvm::log("Saving state to output buffer.\n"); std::ostringstream os; - if (!write_restart(os)) { + if (!write_state(os)) { return cvm::error("Error: in writing restart to buffer.\n", COLVARS_FILE_ERROR); } output = os.str(); @@ -1207,9 +1271,17 @@ int colvarmodule::end_of_step() int colvarmodule::update_engine_parameters() { - if (this->size() == 0) return cvm::get_error(); - for (std::vector::iterator cvi = variables()->begin(); - cvi != variables()->end(); cvi++) { + if (size() == 0) { + // No-op if no variables or biases are defined + return cvm::get_error(); + } + if (proxy->simulation_running()) { + cvm::log("Current simulation parameters: initial step = " + cvm::to_str(it) + + ", integration timestep = " + cvm::to_str(dt()) + "\n"); + } + cvm::log("Updating atomic parameters (masses, charges, etc).\n"); + for (std::vector::iterator cvi = variables()->begin(); cvi != variables()->end(); + cvi++) { (*cvi)->setup(); } return (cvm::get_error() ? COLVARS_ERROR : COLVARS_OK); @@ -1250,10 +1322,10 @@ int colvarmodule::reset() parse->clear(); // Iterate backwards because we are deleting the elements as we go - for (std::vector::reverse_iterator bi = biases.rbegin(); - bi != biases.rend(); - bi++) { - delete *bi; // the bias destructor updates the biases array + while (!biases.empty()) { + colvarbias* tail = biases.back(); + biases.pop_back(); + delete tail; // the bias destructor updates the biases array } biases.clear(); biases_active_.clear(); @@ -1262,11 +1334,11 @@ int colvarmodule::reset() reinterpret_cast *>(num_biases_types_used_)->clear(); // Iterate backwards because we are deleting the elements as we go - for (std::vector::reverse_iterator cvi = colvars.rbegin(); - cvi != colvars.rend(); - cvi++) { - delete *cvi; // the colvar destructor updates the colvars array - } + while (!colvars.empty()) { + colvar* cvi = colvars.back(); + colvars.pop_back(); + delete cvi; // the colvar destructor updates the colvars array + }; colvars.clear(); reset_index_groups(); @@ -1274,64 +1346,119 @@ int colvarmodule::reset() proxy->flush_output_streams(); proxy->reset(); - return (cvm::get_error() ? COLVARS_ERROR : COLVARS_OK); + clear_error(); + + return COLVARS_OK; } int colvarmodule::setup_input() { - if (proxy->input_prefix().size()) { - // Read a state file - std::string restart_in_name(proxy->input_prefix()+ - std::string(".colvars.state")); - std::istream *input_is = &(proxy->input_stream(restart_in_name, - "restart file/channel", - false)); + if (proxy->input_prefix().empty() && (!proxy->input_stream_exists("input state string")) && + input_state_buffer_.empty()) { + // If no input sources have been defined up to this point, use defaultInputStateFile + proxy->set_input_prefix(default_input_state_file_); + } + + if (!proxy->input_prefix().empty()) { + + // Read state from a file + + std::string restart_in_name(proxy->input_prefix() + std::string(".colvars.state")); + std::istream *input_is = &(proxy->input_stream(restart_in_name, "restart file/channel", false)); if (!*input_is) { // Try without the suffix ".colvars.state" restart_in_name = proxy->input_prefix(); - input_is = &(proxy->input_stream(restart_in_name, - "restart file/channel")); + input_is = &(proxy->input_stream(restart_in_name, "restart file/channel")); if (!*input_is) { + // Error message has already been printed, return now return COLVARS_FILE_ERROR; } } - // Now that the file has been opened, clear this field so that this - // function will not be called twice - proxy->input_prefix().clear(); + // Now that the file has been opened, clear this field so that this block + // will not be executed twice + proxy->set_input_prefix(""); - cvm::log(cvm::line_marker); - cvm::log("Loading state from file \""+restart_in_name+"\".\n"); - read_restart(*input_is); cvm::log(cvm::line_marker); - proxy->close_input_stream(restart_in_name); + input_is->seekg(0, std::ios::end); + size_t const file_size = input_is->tellg(); + input_is->seekg(0, std::ios::beg); - return cvm::get_error(); - } + bool binary_state_file = false; - // TODO This could soon be redundant - if (proxy->input_buffer() != NULL) { - // Read a string buffer - char const *buffer = proxy->input_buffer(); - size_t const buffer_size = strlen(proxy->input_buffer()); - // Clear proxy pointer for the next round - proxy->input_buffer() = NULL; - if (buffer_size > 0) { - std::istringstream input_is; - // Replace the buffer of input_is; work around the lack of const in - // pubsetbuf's prototype (which also needs to support output streams) - input_is.rdbuf()->pubsetbuf(const_cast(buffer), buffer_size); - cvm::log(cvm::line_marker); - cvm::log("Loading state from input buffer.\n"); - read_restart(input_is); - cvm::log(cvm::line_marker); - return cvm::get_error(); + uint32_t file_magic_number = 0; + if (file_size > sizeof(uint32_t)) { + if (input_is->read(reinterpret_cast(&file_magic_number), sizeof(uint32_t))) { + if (file_magic_number == colvars_magic_number) { + binary_state_file = true; + } + input_is->seekg(0, std::ios::beg); + } } + + if (binary_state_file) { + cvm::log("Loading state from binary file \"" + restart_in_name + "\".\n"); + // TODO integrate istream.read() into memory_stream to avoid copying + auto *buf = new unsigned char[file_size]; + if (input_is->read(reinterpret_cast(buf), file_size)) { + cvm::memory_stream mem_is(file_size, buf); + if (!read_state(mem_is)) { + input_is->setstate(std::ios::failbit); + cvm::error("Error: cannot interpret contents of binary file \"" + restart_in_name + + "\".\n", + COLVARS_INPUT_ERROR); + } + } else { + cvm::error("Error: cannot read from binary file \"" + restart_in_name + "\".\n", + COLVARS_INPUT_ERROR); + } + delete[] buf; + } else { + cvm::log("Loading state from text file \"" + restart_in_name + "\".\n"); + read_state(*input_is); + } + cvm::log(cvm::line_marker); + + // Now that an explicit state file was read, we shall ignore any other restart info + if (proxy->input_stream_exists("input state string")) { + proxy->delete_input_stream("input state string"); + } + input_state_buffer_.clear(); + + proxy->delete_input_stream(restart_in_name); } - return COLVARS_OK; + if (proxy->input_stream_exists("input state string")) { + + if (!input_state_buffer_.empty()) { + return cvm::error("Error: formatted/text and unformatted/binary input state buffers are " + "defined at the same time.\n", + COLVARS_BUG_ERROR); + } + + cvm::log(cvm::line_marker); + cvm::log("Loading state from formatted string.\n"); + read_state(proxy->input_stream("input state string")); + cvm::log(cvm::line_marker); + + proxy->delete_input_stream("input state string"); + } + + if (!input_state_buffer_.empty()) { + cvm::log(cvm::line_marker); + cvm::log("Loading state from unformatted memory.\n"); + cvm::memory_stream ms(input_state_buffer_.size(), input_state_buffer_.data()); + read_state(ms); + cvm::log(cvm::line_marker); + + input_state_buffer_.clear(); + } + + default_input_state_file_.clear(); + + return get_error(); } @@ -1344,36 +1471,39 @@ int colvarmodule::setup_output() std::string(proxy->restart_output_prefix()+".colvars.state") : std::string(""); + std::string const state_file_format(binary_restart ? " (binary format)" : ""); + if (restart_out_name.size()) { - cvm::log("The restart output state file will be \""+ + cvm::log("The restart output state file" + state_file_format + " will be \""+ restart_out_name+"\".\n"); } - output_prefix() = proxy->output_prefix(); - if (output_prefix().size()) { - cvm::log("The final output state file will be \""+ - (output_prefix().size() ? - std::string(output_prefix()+".colvars.state") : - std::string("colvars.state"))+"\".\n"); - // cvm::log (cvm::line_marker); + if (output_prefix() != proxy->output_prefix()) { + output_prefix() = proxy->output_prefix(); + if (output_prefix().size()) { + cvm::log("The final output state file will be \"" + + (output_prefix().size() ? std::string(output_prefix() + ".colvars.state") + : std::string("colvars.state")) + + "\".\n"); + } + + if (proxy->output_stream_exists(cv_traj_name)) { + // Close old file + proxy->close_output_stream(cv_traj_name); + cv_traj_write_labels = true; + } + + cv_traj_name = + (output_prefix().size() ? std::string(output_prefix() + ".colvars.traj") : std::string("")); + + for (std::vector::iterator bi = biases.begin(); + bi != biases.end(); + bi++) { + error_code |= (*bi)->setup_output(); + } } - cv_traj_name = - (output_prefix().size() ? - std::string(output_prefix()+".colvars.traj") : - std::string("")); - - for (std::vector::iterator bi = biases.begin(); - bi != biases.end(); - bi++) { - error_code |= (*bi)->setup_output(); - } - - if (error_code != COLVARS_OK || cvm::get_error()) { - set_error_bits(COLVARS_FILE_ERROR); - } - - return cvm::get_error(); + return error_code; } @@ -1390,8 +1520,7 @@ std::string colvarmodule::state_file_prefix(char const *filename) } - -std::istream & colvarmodule::read_restart(std::istream &is) +template IST & colvarmodule::read_state_template_(IST &is) { bool warn_total_forces = false; @@ -1417,8 +1546,11 @@ std::istream & colvarmodule::read_restart(std::istream &is) } if (restart_version() != version()) { - cvm::log("This state file was generated with version "+ - restart_version()+"\n"); + cvm::log("This state file was generated with version " + restart_version() + "\n"); + if (std::is_same::value) { + cvm::log("Warning: compatibility between differetn Colvars versions is not " + "guaranteed for unformatted (binary) state files.\n"); + } } if (restart_version_number() < 20160810) { @@ -1453,35 +1585,73 @@ std::istream & colvarmodule::read_restart(std::istream &is) } +std::istream & colvarmodule::read_state(std::istream &is) +{ + return read_state_template_(is); +} + + +cvm::memory_stream &colvarmodule::read_state(cvm::memory_stream &is) +{ + uint32_t file_magic_number = 0; + if (!(is >> file_magic_number)) { + return is; + } + if (file_magic_number == colvars_magic_number) { + return read_state_template_(is); + } else { + is.setstate(std::ios::failbit); + cvm::error("Error: magic number of binary file (" + + cvm::to_str(static_cast(file_magic_number)) + + ") does not match the expected magic number for a Colvars state file (" + + cvm::to_str(static_cast(colvars_magic_number)) + ").\n", + COLVARS_INPUT_ERROR); + } + return is; +} + + +int colvarmodule::set_input_state_buffer(size_t n, unsigned char *buf) +{ + input_state_buffer_.clear(); + std::copy(buf, buf + n, std::back_inserter(input_state_buffer_)); + return COLVARS_OK; +} + + +int colvarmodule::set_input_state_buffer(std::vector &buf) +{ + input_state_buffer_ = std::move(buf); + return COLVARS_OK; +} + std::istream & colvarmodule::read_objects_state(std::istream &is) { - std::streampos pos = 0; + auto pos = is.tellg(); std::string word; - while (is.good()) { + while (is) { pos = is.tellg(); - word.clear(); - is >> word; - if (word.size()) { + if (is >> word) { - is.seekg(pos, std::ios::beg); + is.seekg(pos); if (word == "colvar") { cvm::increase_depth(); - for (std::vector::iterator cvi = colvars.begin(); - cvi != colvars.end(); - cvi++) { - if ( !((*cvi)->read_state(is)) ) { + for (std::vector::iterator cvi = colvars.begin(); cvi != colvars.end(); cvi++) { + if (!((*cvi)->read_state(is))) { // Here an error signals that the variable is a match, but the // state is corrupt; otherwise, the variable rewinds is silently - cvm::error("Error: in reading restart configuration for " - "collective variable \""+(*cvi)->name+"\".\n", + cvm::error("Error: in reading state for collective variable \"" + + (*cvi)->name + "\" at position " + cvm::to_str(is.tellg()) + + " in stream.\n", COLVARS_INPUT_ERROR); } - if (is.tellg() > pos) break; // found it + if (is.tellg() > pos) + break; // found it } cvm::decrease_depth(); @@ -1498,11 +1668,12 @@ std::istream & colvarmodule::read_objects_state(std::istream &is) } if (!((*bi)->read_state(is))) { // Same as above, an error means a match but the state is incorrect - cvm::error("Error: in reading restart configuration for bias \""+ - (*bi)->name+"\".\n", + cvm::error("Error: in reading state for bias \"" + (*bi)->name + "\" at position " + + cvm::to_str(is.tellg()) + " in stream.\n", COLVARS_INPUT_ERROR); } - if (is.tellg() > pos) break; // found it + if (is.tellg() > pos) + break; // found it } cvm::decrease_depth(); } @@ -1521,6 +1692,25 @@ std::istream & colvarmodule::read_objects_state(std::istream &is) } +cvm::memory_stream &colvarmodule::read_objects_state(cvm::memory_stream &is) +{ + // An unformatted stream must match the objects' exact configuration + cvm::increase_depth(); + for (std::vector::iterator cvi = colvars.begin(); cvi != colvars.end(); cvi++) { + if (!(*cvi)->read_state(is)) { + return is; + } + } + for (std::vector::iterator bi = biases.begin(); bi != biases.end(); bi++) { + if (!(*bi)->read_state(is)) { + return is; + } + } + cvm::decrease_depth(); + return is; +} + + int colvarmodule::print_total_forces_errning(bool warn_total_forces) { if (warn_total_forces) { @@ -1643,18 +1833,24 @@ int colvarmodule::read_traj(char const *traj_filename, } -std::ostream & colvarmodule::write_restart(std::ostream &os) +template OST &colvarmodule::write_state_template_(OST &os) { - os.setf(std::ios::scientific, std::ios::floatfield); - os << "configuration {\n" - << " step " << std::setw(it_width) - << it << "\n" - << " dt " << dt() << "\n" - << " version " << std::string(COLVARS_VERSION) << "\n"; + bool const formatted = !std::is_same::value; + + std::ostringstream oss; + oss.setf(std::ios::scientific, std::ios::floatfield); + oss << " step " << std::setw(it_width) + << it << "\n" + << " dt " << dt() << "\n" + << " version " << std::string(COLVARS_VERSION) << "\n"; if (proxy->units.size() > 0) { - os << " units " << proxy->units << "\n"; + oss << " units " << proxy->units << "\n"; } - os << "}\n\n"; + + os << std::string("configuration"); + if (formatted) os << " {\n"; + os << oss.str(); + if (formatted) os << "}\n\n"; int error_code = COLVARS_OK; @@ -1681,7 +1877,32 @@ std::ostream & colvarmodule::write_restart(std::ostream &os) } -std::ostream & colvarmodule::write_traj_label(std::ostream &os) +std::ostream &colvarmodule::write_state(std::ostream &os) +{ + return write_state_template_(os); +} + + +cvm::memory_stream &colvarmodule::write_state(cvm::memory_stream &os) +{ + if (os << colvars_magic_number) { + write_state_template_(os); + } + return os; +} + + +int colvarmodule::write_state_buffer(std::vector &buffer) +{ + cvm::memory_stream os(buffer); + if (os << colvars_magic_number) { + write_state_template_(os); + } + return os ? COLVARS_OK : COLVARS_ERROR; +} + + +std::ostream &colvarmodule::write_traj_label(std::ostream &os) { os.setf(std::ios::scientific, std::ios::floatfield); @@ -1765,7 +1986,7 @@ size_t & colvarmodule::depth() { // NOTE: do not call log() or error() here, to avoid recursion colvarmodule *cv = cvm::main(); - if (proxy->smp_enabled() == COLVARS_OK) { + if (proxy->check_smp_enabled() == COLVARS_OK) { int const nt = proxy->smp_num_threads(); if (int(cv->depth_v.size()) != nt) { proxy->smp_lock(); @@ -1810,7 +2031,7 @@ void colvarmodule::clear_error() int colvarmodule::error(std::string const &message, int code) { - set_error_bits(code); + set_error_bits(code >= 0 ? code : COLVARS_ERROR); std::string const trailing_newline = (message.size() > 0) ? (message[message.size()-1] == '\n' ? "" : "\n") : ""; @@ -1930,15 +2151,6 @@ int colvarmodule::reset_index_groups() } -int cvm::load_atoms(char const *file_name, - cvm::atom_group &atoms, - std::string const &pdb_field, - double pdb_field_value) -{ - return proxy->load_atoms(file_name, atoms, pdb_field, pdb_field_value); -} - - int cvm::load_coords(char const *file_name, std::vector *pos, cvm::atom_group *atoms, @@ -1953,7 +2165,7 @@ int cvm::load_coords(char const *file_name, atoms->create_sorted_ids(); - std::vector sorted_pos(atoms->size(), cvm::rvector(0.0)); + std::vector sorted_pos(atoms->size(), cvm::rvector(0.0)); // Differentiate between PDB and XYZ files if (colvarparse::to_lower_cppstr(ext) == std::string(".xyz")) { @@ -1965,11 +2177,12 @@ int cvm::load_coords(char const *file_name, error_code |= cvm::main()->load_coords_xyz(file_name, &sorted_pos, atoms); } else { // Otherwise, call proxy function for PDB - error_code |= proxy->load_coords(file_name, - sorted_pos, atoms->sorted_ids(), - pdb_field, pdb_field_value); + error_code |= proxy->load_coords_pdb(file_name, sorted_pos, atoms->sorted_ids(), pdb_field, + pdb_field_value); } + if (error_code != COLVARS_OK) return error_code; + std::vector const &map = atoms->sorted_ids_map(); for (size_t i = 0; i < atoms->size(); i++) { (*pos)[map[i]] = sorted_pos[i]; @@ -1985,7 +2198,7 @@ int cvm::load_coords_xyz(char const *filename, bool keep_open) { std::istream &xyz_is = proxy->input_stream(filename, "XYZ file"); - unsigned int natoms; + size_t natoms; char symbol[256]; std::string line; cvm::real x = 0.0, y = 0.0, z = 0.0; @@ -2009,12 +2222,19 @@ int cvm::load_coords_xyz(char const *filename, cvm::getline(xyz_is, line); xyz_is.width(255); } else { + proxy->close_input_stream(filename); return cvm::error(error_msg, COLVARS_INPUT_ERROR); } + if (pos->size() > natoms) { + proxy->close_input_stream(filename); + return cvm::error("File \"" + std::string(filename) + "\" contains fewer atoms (" + cvm::to_str(natoms) + + ") than expected (" + cvm::to_str(pos->size()) + ").", COLVARS_INPUT_ERROR); + } + std::vector::iterator pos_i = pos->begin(); size_t xyz_natoms = 0; - if (pos->size() != natoms) { // Use specified indices + if (pos->size() < natoms) { // Use specified indices int next = 0; // indices are zero-based if (!atoms) { // In the other branch of this test, reading all positions from the file, @@ -2022,6 +2242,13 @@ int cvm::load_coords_xyz(char const *filename, return cvm::error("Trying to read partial positions with invalid atom group pointer", COLVARS_BUG_ERROR); } + + if (static_cast(atoms->sorted_ids().back()) > natoms) { + proxy->close_input_stream(filename); + return cvm::error("File \"" + std::string(filename) + "\" contains fewer atoms (" + cvm::to_str(natoms) + + ") than expected (" + cvm::to_str(atoms->sorted_ids().back()) + ").", COLVARS_INPUT_ERROR); + } + std::vector::const_iterator index = atoms->sorted_ids().begin(); for ( ; pos_i != pos->end() ; pos_i++, index++) { @@ -2038,6 +2265,7 @@ int cvm::load_coords_xyz(char const *filename, (*pos_i)[2] = proxy->angstrom_to_internal(z); xyz_natoms++; } else { + proxy->close_input_stream(filename); return cvm::error(error_msg, COLVARS_INPUT_ERROR); } } @@ -2053,12 +2281,14 @@ int cvm::load_coords_xyz(char const *filename, (*pos_i)[2] = proxy->angstrom_to_internal(z); xyz_natoms++; } else { + proxy->close_input_stream(filename); return cvm::error(error_msg, COLVARS_INPUT_ERROR); } } } if (xyz_natoms != pos->size()) { + proxy->close_input_stream(filename); return cvm::error("Error: The number of positions read from file \""+ std::string(filename)+"\" does not match the number of "+ "positions required: "+cvm::to_str(xyz_natoms)+" vs. "+ diff --git a/lib/colvars/colvarmodule.h b/lib/colvars/colvarmodule.h index 236d432a95..fa84b1ad75 100644 --- a/lib/colvars/colvarmodule.h +++ b/lib/colvars/colvarmodule.h @@ -10,7 +10,7 @@ #ifndef COLVARMODULE_H #define COLVARMODULE_H -#include +#include #include "colvars_version.h" @@ -19,9 +19,11 @@ #endif /*! \mainpage Main page -This is the Developer's documentation for the Collective Variables Module. +This is the Developer's documentation for the Collective Variables module (Colvars). You can browse the class hierarchy or the list of source files. + +Please note that this documentation is only supported for the master branch, and its features may differ from those in a given release of a simulation package. */ /// \file colvarmodule.h @@ -33,26 +35,15 @@ You can browse the class hierarchy or the list of source files. /// shared between all object instances) to be accessed from other /// objects. -#define COLVARS_OK 0 -#define COLVARS_ERROR 1 -#define COLVARS_NOT_IMPLEMENTED (1<<1) -#define COLVARS_INPUT_ERROR (1<<2) // out of bounds or inconsistent input -#define COLVARS_BUG_ERROR (1<<3) // Inconsistent state indicating bug -#define COLVARS_FILE_ERROR (1<<4) -#define COLVARS_MEMORY_ERROR (1<<5) -#define COLVARS_NO_SUCH_FRAME (1<<6) // Cannot load the requested frame - -#include +#include +#include #include #include -#include -#include class colvarparse; class colvar; class colvarbias; class colvarproxy; -class colvarscript; class colvarvalue; @@ -67,14 +58,6 @@ class colvarvalue; /// child objects class colvarmodule { -private: - - /// Impossible to initialize the main object without arguments - colvarmodule(); - - /// Integer representing the version string (allows comparisons) - int version_int; - public: /// Get the version string (YYYY-MM-DD format) @@ -89,9 +72,21 @@ public: return version_int; } - friend class colvarproxy; - // TODO colvarscript should be unaware of colvarmodule's internals - friend class colvarscript; + /// Get the patch version number (non-zero in patch releases of other packages) + int patch_version_number() const + { + return patch_version_int; + } + +private: + + /// Integer representing the version string (allows comparisons) + int version_int = 0; + + /// Patch version number (non-zero in patch releases of other packages) + int patch_version_int = 0; + +public: /// Use a 64-bit integer to store the step number typedef long long step_number; @@ -190,7 +185,9 @@ public: template class matrix2d; class quaternion; class rotation; + class usage; + class memory_stream; /// Residue identifier typedef int residue_id; @@ -205,8 +202,6 @@ public: // allow these classes to access protected data class atom; class atom_group; - friend class atom; - friend class atom_group; typedef std::vector::iterator atom_iter; typedef std::vector::const_iterator atom_const_iter; @@ -247,6 +242,8 @@ public: return it; } + bool binary_restart; + /// \brief Finite difference step size (if there is no dynamics, or /// if gradients need to be tested independently from the size of /// dt) @@ -342,9 +339,19 @@ public: /// \param Pointer to instance of the proxy class (communicate with engine) colvarmodule(colvarproxy *proxy); +private: + + /// Cannot initialize the main object without a proxy + colvarmodule(); + +public: + /// Destructor ~colvarmodule(); + /// Set the initial step number (it is 0 otherwise); may be overridden when reading a state + void set_initial_step(step_number it); + /// Actual function called by the destructor int reset(); @@ -449,17 +456,52 @@ public: /// (Re)initialize the output trajectory and state file (does not write it yet) int setup_output(); - /// Read a restart file - std::istream & read_restart(std::istream &is); +private: + + template IST & read_state_template_(IST &is); + + /// Default input state file; if given, it is read unless the MD engine provides it + std::string default_input_state_file_; + + /// Internal state buffer, to be read as an unformatted stream + std::vector input_state_buffer_; + +public: + + /// Read all objects' state fron a formatted (text) stream + std::istream & read_state(std::istream &is); + + /// Read all objects' state fron an unformatted (binary) stream + memory_stream & read_state(memory_stream &is); + + /// Set an internal state buffer, to be read later as an unformatted stream when ready + int set_input_state_buffer(size_t n, unsigned char *buf); + + /// Same as set_input_state_buffer() for C array, but uses std::move + int set_input_state_buffer(std::vector &buf); /// Read the states of individual objects; allows for changes std::istream & read_objects_state(std::istream &is); + /// Read the states of individual objects; allows for changes + memory_stream & read_objects_state(memory_stream &is); + /// If needed (old restart file), print the warning that cannot be ignored int print_total_forces_errning(bool warn_total_forces); - /// Write the output restart file - std::ostream & write_restart(std::ostream &os); +private: + template OST &write_state_template_(OST &os); + +public: + + /// Write the state of the module to a formatted (text) file + std::ostream & write_state(std::ostream &os); + + /// Write the state of the module to an unformatted (binary) file + memory_stream & write_state(memory_stream &os); + + /// Write the state of the module to an array of bytes (wrapped as a memory_stream object) + int write_state_buffer(std::vector &buffer); /// Strips .colvars.state from filename and checks that it is not empty static std::string state_file_prefix(char const *filename); @@ -650,7 +692,7 @@ public: static void log(std::string const &message, int min_log_level = 10); /// Print a message to the main log and set global error code - static int error(std::string const &message, int code = COLVARS_ERROR); + static int error(std::string const &message, int code = -1); private: @@ -715,17 +757,6 @@ public: /// Clear the index groups loaded so far int reset_index_groups(); - /// \brief Select atom IDs from a file (usually PDB) \param filename name of - /// the file \param atoms array into which atoms read from "filename" will be - /// appended \param pdb_field (optional) if the file is a PDB and this - /// string is non-empty, select atoms for which this field is non-zero - /// \param pdb_field_value (optional) if non-zero, select only atoms whose - /// pdb_field equals this - static int load_atoms(char const *filename, - atom_group &atoms, - std::string const &pdb_field, - double pdb_field_value = 0.0); - /// \brief Load coordinates for a group of atoms from a file (PDB or XYZ); /// if "pos" is already allocated, the number of its elements must match the /// number of entries in "filename" \param filename name of the file \param @@ -755,7 +786,7 @@ public: std::string restart_out_name; /// Pseudo-random number with Gaussian distribution - static real rand_gaussian(void); + static real rand_gaussian(); protected: @@ -838,9 +869,20 @@ public: typedef colvarmodule cvm; - std::ostream & operator << (std::ostream &os, cvm::rvector const &v); std::istream & operator >> (std::istream &is, cvm::rvector &v); +namespace { + constexpr int32_t COLVARS_OK = 0; + constexpr int32_t COLVARS_ERROR = 1; + constexpr int32_t COLVARS_NOT_IMPLEMENTED = (1<<1); + constexpr int32_t COLVARS_INPUT_ERROR = (1<<2); // out of bounds or inconsistent input + constexpr int32_t COLVARS_BUG_ERROR = (1<<3); // Inconsistent state indicating bug + constexpr int32_t COLVARS_FILE_ERROR = (1<<4); + constexpr int32_t COLVARS_MEMORY_ERROR = (1<<5); + constexpr int32_t COLVARS_NO_SUCH_FRAME = (1<<6); // Cannot load the requested frame +} + + #endif diff --git a/lib/colvars/colvarmodule_refs.h b/lib/colvars/colvarmodule_refs.h index c3fccf297c..2e9615e3b4 100644 --- a/lib/colvars/colvarmodule_refs.h +++ b/lib/colvars/colvarmodule_refs.h @@ -14,6 +14,22 @@ " url = {https://doi.org/10.1016/j.softx.2015.06.001}\n" "}\n"; + paper_count_[std::string("BouRabee2010")] = 0; + paper_url_[std::string("BouRabee2010")] = "https://doi.org/10.1137/090758842"; + paper_bibtex_[std::string("BouRabee2010")] = + "\n" + "@article{BouRabee2010,\n" + " doi = {10.1137/090758842},\n" + " url = {https://doi.org/10.1137/090758842},\n" + " year = {2010},\n" + " volume = {48},\n" + " number = {1},\n" + " pages = {278--297},\n" + " author = {Nawaf Bou-Rabee and Houman Owhadi},\n" + " title = {Long-Run Accuracy of Variational Integrators in the Stochastic Context},\n" + " journal = {{SIAM} Journal on Numerical Analysis}\n" + "}\n"; + paper_count_[std::string("Chen2021")] = 0; paper_url_[std::string("Chen2021")] = "https://doi.org/10.1021/acs.jctc.1c00103"; paper_bibtex_[std::string("Chen2021")] = @@ -182,6 +198,19 @@ " url = {https://doi.org/10.1021/ct9004432}\n" "}\n"; + paper_count_[std::string("Henin2021")] = 0; + paper_url_[std::string("Henin2021")] = "https://doi.org/10.1021/acs.jctc.1c00593"; + paper_bibtex_[std::string("Henin2021")] = + "\n" + "@Article{Henin2021,\n" + " author = {H\\'enin, J.},\n" + " journal = {J. Chem. Theory Comput.},\n" + " title = {Fast and accurate multidimensional free energy integration},\n" + " year = {2021},\n" + " doi = {10.1021/acs.jctc.1c00593},\n" + " url = {https://doi.org/10.1021/acs.jctc.1c00593},\n" + "}\n"; + paper_count_[std::string("Humphrey1996")] = 0; paper_url_[std::string("Humphrey1996")] = "https://doi.org/10.1016/0263-7855(96)00018-5"; paper_bibtex_[std::string("Humphrey1996")] = @@ -215,19 +244,6 @@ " url = {https://doi.org/10.1021/acs.jpcb.6b10055}\n" "}\n"; - paper_count_[std::string("Henin2021")] = 0; - paper_url_[std::string("Henin2021")] = "https://doi.org/10.1021/acs.jctc.1c00593"; - paper_bibtex_[std::string("Henin2021")] = - "\n" - "@Article{Henin2021,\n" - " author = {H\\'enin, J.},\n" - " journal = {J. Chem. Theory Comput.},\n" - " title = {Fast and accurate multidimensional free energy integration},\n" - " year = {2021},\n" - " doi = {10.1021/acs.jctc.1c00593},\n" - " url = {https://doi.org/10.1021/acs.jctc.1c00593},\n" - "}\n"; - paper_count_[std::string("Marinelli2015")] = 0; paper_url_[std::string("Marinelli2015")] = "https://doi.org/10.1016/j.bpj.2015.05.024"; paper_bibtex_[std::string("Marinelli2015")] = @@ -335,6 +351,9 @@ feature_count_[std::string("GROMACS engine")] = 0; feature_paper_map_[std::string("GROMACS engine")] = "Abraham2015"; + feature_count_[std::string("BAOA integrator")] = 0; + feature_paper_map_[std::string("BAOA integrator")] = "BouRabee2010"; + feature_count_[std::string("reweightaMD colvar bias implementation (NAMD)")] = 0; feature_paper_map_[std::string("reweightaMD colvar bias implementation (NAMD)")] = "Chen2021"; @@ -422,14 +441,14 @@ feature_count_[std::string("orientationAngle colvar component (derived from orientation)")] = 0; feature_paper_map_[std::string("orientationAngle colvar component (derived from orientation)")] = "Fiorin2013"; - feature_count_[std::string("orientationProj colvar component (derived from orientation)")] = 0; - feature_paper_map_[std::string("orientationProj colvar component (derived from orientation)")] = "Fiorin2013"; + feature_count_[std::string("orientationProj colvar component (derived from orientationAngle)")] = 0; + feature_paper_map_[std::string("orientationProj colvar component (derived from orientationAngle)")] = "Fiorin2013"; - feature_count_[std::string("spinAngle colvar component (derived from orientation)")] = 0; - feature_paper_map_[std::string("spinAngle colvar component (derived from orientation)")] = "Fiorin2013"; + feature_count_[std::string("spinAngle colvar component (derived from tilt)")] = 0; + feature_paper_map_[std::string("spinAngle colvar component (derived from tilt)")] = "Fiorin2013"; - feature_count_[std::string("tilt colvar component (derived from orientation)")] = 0; - feature_paper_map_[std::string("tilt colvar component (derived from orientation)")] = "Fiorin2013"; + feature_count_[std::string("tilt colvar component (derived from orientationProj)")] = 0; + feature_paper_map_[std::string("tilt colvar component (derived from orientationProj)")] = "Fiorin2013"; feature_count_[std::string("alpha colvar component")] = 0; feature_paper_map_[std::string("alpha colvar component")] = "Fiorin2013"; @@ -479,14 +498,14 @@ feature_count_[std::string("polarPhi colvar component")] = 0; feature_paper_map_[std::string("polarPhi colvar component")] = "Fu2017"; - feature_count_[std::string("eulerPhi colvar component (derived from orientation)")] = 0; - feature_paper_map_[std::string("eulerPhi colvar component (derived from orientation)")] = "Fu2017"; + feature_count_[std::string("eulerPhi colvar component (derived from orientation_angle)")] = 0; + feature_paper_map_[std::string("eulerPhi colvar component (derived from orientation_angle)")] = "Fu2017"; - feature_count_[std::string("eulerTheta colvar component (derived from orientation)")] = 0; - feature_paper_map_[std::string("eulerTheta colvar component (derived from orientation)")] = "Fu2017"; + feature_count_[std::string("eulerTheta colvar component (derived from orientation_angle)")] = 0; + feature_paper_map_[std::string("eulerTheta colvar component (derived from orientation_angle)")] = "Fu2017"; - feature_count_[std::string("eulerPsi colvar component (derived from orientation)")] = 0; - feature_paper_map_[std::string("eulerPsi colvar component (derived from orientation)")] = "Fu2017"; + feature_count_[std::string("eulerPsi colvar component (derived from orientation_angle)")] = 0; + feature_paper_map_[std::string("eulerPsi colvar component (derived from orientation_angle)")] = "Fu2017"; feature_count_[std::string("dipoleAngle colvar component")] = 0; feature_paper_map_[std::string("dipoleAngle colvar component")] = "Garate2019"; @@ -500,6 +519,9 @@ feature_count_[std::string("Internal-forces free energy estimator")] = 0; feature_paper_map_[std::string("Internal-forces free energy estimator")] = "Henin2010"; + feature_count_[std::string("Poisson integration of 2D/3D free energy surfaces")] = 0; + feature_paper_map_[std::string("Poisson integration of 2D/3D free energy surfaces")] = "Henin2021"; + feature_count_[std::string("VMD engine")] = 0; feature_paper_map_[std::string("VMD engine")] = "Humphrey1996"; @@ -509,9 +531,6 @@ feature_count_[std::string("CZAR eABF estimator")] = 0; feature_paper_map_[std::string("CZAR eABF estimator")] = "Lesage2017"; - feature_count_[std::string("Poisson integration of 2D/3D free energy surfaces")] = 0; - feature_paper_map_[std::string("Poisson integration of 2D/3D free energy surfaces")] = "Henin2021"; - feature_count_[std::string("Ensemble-biased metadynamics (ebMetaD)")] = 0; feature_paper_map_[std::string("Ensemble-biased metadynamics (ebMetaD)")] = "Marinelli2015"; @@ -539,9 +558,6 @@ feature_count_[std::string("Colvars-GROMACS interface")] = 0; feature_paper_map_[std::string("Colvars-GROMACS interface")] = "n/a"; - feature_count_[std::string("Colvars Dashboard (Colvars-VMD graphical user interface)")] = 0; - feature_paper_map_[std::string("Colvars Dashboard (Colvars-VMD graphical user interface)")] = "n/a"; - feature_count_[std::string("gspath colvar component")] = 0; feature_paper_map_[std::string("gspath colvar component")] = "n/a"; @@ -571,3 +587,6 @@ feature_count_[std::string("Scripted functions (Tcl)")] = 0; feature_paper_map_[std::string("Scripted functions (Tcl)")] = "n/a"; + + feature_count_[std::string("ABMD bias")] = 0; + feature_paper_map_[std::string("ABMD bias")] = "n/a"; diff --git a/lib/colvars/colvarparse.cpp b/lib/colvars/colvarparse.cpp index 350ec1b56b..76b5c694c1 100644 --- a/lib/colvars/colvarparse.cpp +++ b/lib/colvars/colvarparse.cpp @@ -8,12 +8,12 @@ // Colvars repository at GitHub. #include -#include #include #include "colvarmodule.h" #include "colvarvalue.h" #include "colvarparse.h" +#include "colvars_memstream.h" // space & tab @@ -100,7 +100,7 @@ bool colvarparse::get_key_string_multi_value(std::string const &conf, char const *key, std::vector& data) { bool b_found = false, b_found_any = false; - size_t save_pos = 0, found_count = 0; + size_t save_pos = 0; data.clear(); @@ -110,7 +110,6 @@ bool colvarparse::get_key_string_multi_value(std::string const &conf, if (b_found) { if (!b_found_any) b_found_any = true; - found_count++; data.push_back(data_this); } } while (b_found); @@ -786,14 +785,12 @@ bool colvarparse::key_lookup(std::string const &conf, if (line[brace] == '{') brace_count++; if (line[brace] == '}') brace_count--; if (brace_count == 0) { - data_end = brace+1; break; } brace = line.find_first_of("{}", brace+1); } if (brace_count == 0) { - data_end = brace+1; break; } @@ -869,55 +866,107 @@ colvarparse::read_block::~read_block() std::istream & operator>> (std::istream &is, colvarparse::read_block const &rb) { - std::streampos start_pos = is.tellg(); - std::string read_key, next; + auto start_pos = is.tellg(); - if ( !(is >> read_key) || !(read_key == rb.key) || - !(is >> next) ) { - // the requested keyword has not been found, or it is not possible - // to read data after it + std::string read_key; + if ( !(is >> read_key) || !(read_key == rb.key) ) { + // the requested keyword has not been found is.clear(); - is.seekg(start_pos, std::ios::beg); + is.seekg(start_pos); is.setstate(std::ios::failbit); return is; } - if (next != "{") { - if (rb.data) { - *(rb.data) = next; + std::string next; + if (is >> next) { + if (next == "{") { + // Parse a formatted brace-delimited block + rb.read_block_contents(is); + } else { + if (rb.data) { + *(rb.data) = next; + } } - return is; + } else { + is.clear(); + is.seekg(start_pos); + is.setstate(std::ios::badbit); } - size_t brace_count = 1; + return is; +} + + +std::istream &colvarparse::read_block::read_block_contents(std::istream &is, + bool block_only) const +{ + int brace_count = block_only ? 0 : 1; + auto const start_pos = is.tellg(); std::string line; while (colvarparse::getline_nocomments(is, line)) { size_t br = 0, br_old = 0; - while ( (br = line.find_first_of("{}", br)) != std::string::npos) { - if (line[br] == '{') brace_count++; - if (line[br] == '}') brace_count--; + while ((br = line.find_first_of("{}", br)) != std::string::npos) { + if (line[br] == '{') + brace_count++; + if (line[br] == '}') + brace_count--; br_old = br; br++; } - if (brace_count) { - if (rb.data) { - (rb.data)->append(line + "\n"); + if (brace_count || block_only) { + // Add whole line if (1) brace are unmatched or (2) we're reading the whole stream anyway + if (data) { + data->append(line + "\n"); } - } - else { - if (rb.data) { - (rb.data)->append(line, 0, br_old); + } else { + // Not reading whole block and braces are matched; add until before the last brace + if (data) { + data->append(line.substr(0, br_old) + "\n"); } break; } } - if (brace_count) { - // end-of-file reached - // restore initial position - is.clear(); - is.seekg(start_pos, std::ios::beg); - is.setstate(std::ios::failbit); + + if (block_only) { + if (is.rdstate() & std::ios::eofbit) { + // Clear EOF errors if we were meant to read the whole block + is.clear(); + } + } else { + if (brace_count) { + // Could not match braces, restore initial position and set fail bit + is.clear(); + is.seekg(start_pos); + is.setstate(std::ios::failbit); + } } + + return is; +} + + +cvm::memory_stream &operator>>(cvm::memory_stream &is, colvarparse::read_block const &rb) +{ + auto const start_pos = is.tellg(); + + std::string read_key; + if ( !(is >> read_key) || !(read_key == rb.key) ) { + // the requested keyword has not been found + is.clear(); + is.seekg(start_pos); + is.setstate(std::ios::failbit); + return is; + } + + std::string content; + if (is >> content) { + std::istringstream iss(content); + if (!rb.read_block_contents(iss, true)) { + is.seekg(start_pos); + is.setstate(std::ios::failbit); + } + } + return is; } diff --git a/lib/colvars/colvarparse.h b/lib/colvars/colvarparse.h index d2286de6cf..105a0857a4 100644 --- a/lib/colvars/colvarparse.h +++ b/lib/colvars/colvarparse.h @@ -11,6 +11,7 @@ #define COLVARPARSE_H #include +#include #include #include "colvarmodule.h" @@ -40,7 +41,7 @@ public: void set_string(std::string const &conf); /// Default destructor - virtual ~colvarparse(); + ~colvarparse() override; /// Get the configuration string (includes comments) inline std::string const & get_config() const @@ -109,12 +110,12 @@ public: bool get_keyval(std::string const &conf, char const *key, int &value, - int const &def_value = (int)0, + int const &def_value = 0, Parse_Mode const parse_mode = parse_normal); bool get_keyval(std::string const &conf, char const *key, size_t &value, - size_t const &def_value = (size_t)0, + size_t const &def_value = 0, Parse_Mode const parse_mode = parse_normal); bool get_keyval(std::string const &conf, char const *key, @@ -134,7 +135,7 @@ public: bool get_keyval(std::string const &conf, char const *key, cvm::real &value, - cvm::real const &def_value = (cvm::real)0.0, + cvm::real const &def_value = 0.0, Parse_Mode const parse_mode = parse_normal); bool get_keyval(std::string const &conf, char const *key, @@ -159,17 +160,17 @@ public: bool get_keyval(std::string const &conf, char const *key, std::vector &values, - std::vector const &def_values = std::vector(0, (int)0), + std::vector const &def_values = std::vector(0, 0), Parse_Mode const parse_mode = parse_normal); bool get_keyval(std::string const &conf, char const *key, std::vector &values, - std::vector const &def_values = std::vector(0, (size_t)0), + std::vector const &def_values = std::vector(0, 0), Parse_Mode const parse_mode = parse_normal); bool get_keyval(std::string const &conf, char const *key, std::vector &values, - std::vector const &def_values = std::vector(0, (long)0), + std::vector const &def_values = std::vector(0, 0), Parse_Mode const parse_mode = parse_normal); bool get_keyval(std::string const &conf, char const *key, @@ -179,7 +180,7 @@ public: bool get_keyval(std::string const &conf, char const *key, std::vector &values, - std::vector const &def_values = std::vector(0, (cvm::real)0.0), + std::vector const &def_values = std::vector(0, 0.0), Parse_Mode const parse_mode = parse_normal); bool get_keyval(std::string const &conf, char const *key, @@ -262,33 +263,41 @@ public: { std::string out = ""; for (size_t i = 0; i < in.size(); i++) { - out.append(1, (char) ::tolower(in[i]) ); + out.append(1, static_cast( ::tolower(in[i])) ); } return out; } - /// \brief Helper class to read a block of the type "key { ... }" - /// from a stream and store it in a string + /// Helper class to read a block "key { ... }" from a stream and store it in a string /// - /// Useful on restarts, where the file is too big to be loaded in a - /// string by key_lookup; it can only check that the keyword is - /// correct and the block is properly delimited by braces, not - /// skipping other blocks + /// Useful on restarts, where the file is too big to be loaded in a string + /// by key_lookup(); it can only check that the keyword is correct and the + /// block is properly delimited by braces, not skipping other blocks class read_block { - - /// The keyword that identifies the block - std::string const key; - - /// Where to keep the data (may be NULL) - std::string * const data; - public: - read_block(std::string const &key_in, std::string *data_in = NULL); + read_block(std::string const &key, std::string *data = nullptr); ~read_block(); + /// Read block from stream, first check that key matches, then call read_contents() friend std::istream & operator >> (std::istream &is, read_block const &rb); + + /// Read block from stream, first check that key matches, then call read_contents() + friend cvm::memory_stream & operator >> (cvm::memory_stream &is, read_block const &rb); + + private: + + /// Keyword that identifies the block + std::string const key; + + /// Where to keep the data + std::string * const data; + + /// Read the contents of a formatted block after checking that the keyword matches + /// \param[in] is Stream object + /// \param[in] block_only If true, stream is assumed to contain only the block without braces + std::istream & read_block_contents(std::istream &is, bool block_only = false) const; }; @@ -304,8 +313,8 @@ public: /// within "conf", useful when doing multiple calls bool key_lookup(std::string const &conf, char const *key, - std::string *data = NULL, - size_t *save_pos = NULL); + std::string *data = nullptr, + size_t *save_pos = nullptr); /// \brief Reads a configuration line, adds it to config_string, and returns /// the stream \param is Input stream \param line String that will hold the diff --git a/lib/colvars/colvarproxy.cpp b/lib/colvars/colvarproxy.cpp index b09ea6667c..588b7c68d8 100644 --- a/lib/colvars/colvarproxy.cpp +++ b/lib/colvars/colvarproxy.cpp @@ -13,8 +13,9 @@ #include "colvarmodule.h" #include "colvarproxy.h" +#include "colvar.h" +#include "colvarbias.h" #include "colvarscript.h" -#include "colvaratoms.h" #include "colvarmodule_utils.h" @@ -23,6 +24,7 @@ colvarproxy_atoms::colvarproxy_atoms() { atoms_rms_applied_force_ = atoms_max_applied_force_ = 0.0; atoms_max_applied_force_id_ = -1; + modified_atom_list_ = false; updated_masses_ = updated_charges_ = false; } @@ -55,6 +57,7 @@ int colvarproxy_atoms::add_atom_slot(int atom_id) atoms_positions.push_back(cvm::rvector(0.0, 0.0, 0.0)); atoms_total_forces.push_back(cvm::rvector(0.0, 0.0, 0.0)); atoms_new_colvar_forces.push_back(cvm::rvector(0.0, 0.0, 0.0)); + modified_atom_list_ = true; return (atoms_ids.size() - 1); } @@ -71,6 +74,12 @@ int colvarproxy_atoms::check_atom_id(int /* atom_number */) } +int colvarproxy_atoms::check_atom_name_selections_available() +{ + return COLVARS_NOT_IMPLEMENTED; +} + + int colvarproxy_atoms::init_atom(cvm::residue_id const & /* residue */, std::string const & /* atom_name */, std::string const & /* segment_id */) @@ -112,29 +121,6 @@ size_t colvarproxy_atoms::get_num_active_atoms() const } -int colvarproxy_atoms::load_atoms(char const * /* filename */, - cvm::atom_group & /* atoms */, - std::string const & /* pdb_field */, - double) -{ - return cvm::error("Error: loading atom identifiers from a file " - "is currently not implemented.\n", - COLVARS_NOT_IMPLEMENTED); -} - - -int colvarproxy_atoms::load_coords(char const * /* filename */, - std::vector & /* pos */, - std::vector const & /* sorted_ids */, - std::string const & /* pdb_field */, - double) -{ - return cvm::error("Error: loading atomic coordinates from a file " - "is currently not implemented.\n", - COLVARS_NOT_IMPLEMENTED); -} - - void colvarproxy_atoms::compute_rms_atoms_applied_force() { atoms_rms_applied_force_ = @@ -280,7 +266,7 @@ colvarproxy_smp::~colvarproxy_smp() } -int colvarproxy_smp::smp_enabled() +int colvarproxy_smp::check_smp_enabled() { #if defined(_OPENMP) if (b_smp_active) { @@ -299,7 +285,7 @@ int colvarproxy_smp::smp_colvars_loop() colvarmodule *cv = cvm::main(); colvarproxy *proxy = cv->proxy; #pragma omp parallel for - for (size_t i = 0; i < cv->variables_active_smp()->size(); i++) { + for (int i = 0; i < static_cast(cv->variables_active_smp()->size()); i++) { colvar *x = (*(cv->variables_active_smp()))[i]; int x_item = (*(cv->variables_active_smp_items()))[i]; if (cvm::debug()) { @@ -324,7 +310,7 @@ int colvarproxy_smp::smp_biases_loop() #pragma omp parallel { #pragma omp for - for (size_t i = 0; i < cv->biases_active()->size(); i++) { + for (int i = 0; i < static_cast(cv->biases_active()->size()); i++) { colvarbias *b = (*(cv->biases_active()))[i]; if (cvm::debug()) { cvm::log("Calculating bias \""+b->name+"\" on thread "+ @@ -351,7 +337,7 @@ int colvarproxy_smp::smp_biases_script_loop() cv->calc_scripted_forces(); } #pragma omp for - for (size_t i = 0; i < cv->biases_active()->size(); i++) { + for (int i = 0; i < static_cast(cv->biases_active()->size()); i++) { colvarbias *b = (*(cv->biases_active()))[i]; if (cvm::debug()) { cvm::log("Calculating bias \""+b->name+"\" on thread "+ @@ -484,16 +470,21 @@ colvarproxy::~colvarproxy() bool colvarproxy::io_available() { - return (smp_enabled() == COLVARS_OK && smp_thread_id() == 0) || - (smp_enabled() != COLVARS_OK); + return (check_smp_enabled() == COLVARS_OK && smp_thread_id() == 0) || + (check_smp_enabled() != COLVARS_OK); } int colvarproxy::reset() { + if (cvm::debug()) { + cvm::log("colvarproxy::reset()\n"); + } int error_code = COLVARS_OK; error_code |= colvarproxy_atoms::reset(); error_code |= colvarproxy_atom_groups::reset(); + error_code |= colvarproxy_volmaps::reset(); + total_force_requested = false; return error_code; } @@ -541,6 +532,31 @@ int colvarproxy::parse_module_config() } +int colvarproxy::load_atoms_pdb(char const * /* filename */, + cvm::atom_group & /* atoms */, + std::string const & /* pdb_field */, + double /* pdb_field_value */) +{ + return cvm::error( + "Error: loading atom indices from a PDB file is currently not implemented in " + + engine_name() + ".\n", + COLVARS_NOT_IMPLEMENTED); +} + + +int colvarproxy::load_coords_pdb(char const * /* filename */, + std::vector & /* pos */, + std::vector const & /* sorted_ids */, + std::string const & /* pdb_field */, + double /* pdb_field_value */) +{ + return cvm::error( + "Error: loading atomic coordinates from a PDB file is currently not implemented in " + + engine_name() + ".\n", + COLVARS_NOT_IMPLEMENTED); +} + + int colvarproxy::update_input() { return COLVARS_OK; @@ -591,47 +607,78 @@ void colvarproxy::print_input_atomic_data() cvm::log(cvm::line_marker); cvm::log("Step "+cvm::to_str(cvm::step_absolute())+", "+ - "atoms_ids = "+cvm::to_str(atoms_ids)+"\n"); + "atoms_ids[size = "+cvm::to_str(atoms_ids.size())+ + "] = "+cvm::to_str(atoms_ids)+"\n"); + cvm::log("Step "+cvm::to_str(cvm::step_absolute())+", "+ - "atoms_refcount = "+cvm::to_str(atoms_refcount)+"\n"); + "atoms_refcount[size = "+cvm::to_str(atoms_refcount.size())+ + "] = "+cvm::to_str(atoms_refcount)+"\n"); + cvm::log("Step "+cvm::to_str(cvm::step_absolute())+", "+ - "atoms_masses = "+cvm::to_str(atoms_masses)+"\n"); + "atoms_masses[size = "+cvm::to_str(atoms_masses.size())+ + "] = "+cvm::to_str(atoms_masses)+"\n"); + cvm::log("Step "+cvm::to_str(cvm::step_absolute())+", "+ - "atoms_charges = "+cvm::to_str(atoms_charges)+"\n"); + "atoms_charges[size = "+cvm::to_str(atoms_charges.size())+ + "] = "+cvm::to_str(atoms_charges)+"\n"); + cvm::log("Step "+cvm::to_str(cvm::step_absolute())+", "+ - "atoms_positions = "+cvm::to_str(atoms_positions, - cvm::cv_width, - cvm::cv_prec)+"\n"); + "atoms_positions[size = "+cvm::to_str(atoms_positions.size())+ + "] = "+cvm::to_str(atoms_positions, + cvm::cv_width, + cvm::cv_prec)+"\n"); + cvm::log("Step "+cvm::to_str(cvm::step_absolute())+", "+ - "atoms_total_forces = "+cvm::to_str(atoms_total_forces, - cvm::cv_width, - cvm::cv_prec)+"\n"); + "atoms_total_forces[size = "+ + cvm::to_str(atoms_total_forces.size())+ + "] = "+cvm::to_str(atoms_total_forces, + cvm::cv_width, + cvm::cv_prec)+"\n"); cvm::log(cvm::line_marker); cvm::log("Step "+cvm::to_str(cvm::step_absolute())+", "+ - "atom_groups_ids = "+cvm::to_str(atom_groups_ids)+"\n"); + "atom_groups_ids[size = "+cvm::to_str(atom_groups_ids.size())+ + "] = "+cvm::to_str(atom_groups_ids)+"\n"); + cvm::log("Step "+cvm::to_str(cvm::step_absolute())+", "+ - "atom_groups_refcount = "+cvm::to_str(atom_groups_refcount)+"\n"); + "atom_groups_refcount[size = "+ + cvm::to_str(atom_groups_refcount.size())+ + "] = "+cvm::to_str(atom_groups_refcount)+"\n"); + cvm::log("Step "+cvm::to_str(cvm::step_absolute())+", "+ - "atom_groups_masses = "+cvm::to_str(atom_groups_masses)+"\n"); + "atom_groups_masses[size = "+ + cvm::to_str(atom_groups_masses.size())+ + "] = "+cvm::to_str(atom_groups_masses)+"\n"); + cvm::log("Step "+cvm::to_str(cvm::step_absolute())+", "+ - "atom_groups_charges = "+cvm::to_str(atom_groups_charges)+"\n"); + "atom_groups_charges[size = "+ + cvm::to_str(atom_groups_charges.size())+ + "] = "+cvm::to_str(atom_groups_charges)+"\n"); + cvm::log("Step "+cvm::to_str(cvm::step_absolute())+", "+ - "atom_groups_coms = "+cvm::to_str(atom_groups_coms, - cvm::cv_width, - cvm::cv_prec)+"\n"); + "atom_groups_coms[size = "+ + cvm::to_str(atom_groups_coms.size())+ + "] = "+cvm::to_str(atom_groups_coms, + cvm::cv_width, + cvm::cv_prec)+"\n"); + cvm::log("Step "+cvm::to_str(cvm::step_absolute())+", "+ - "atom_groups_total_forces = "+cvm::to_str(atom_groups_total_forces, - cvm::cv_width, - cvm::cv_prec)+"\n"); + "atom_groups_total_forces[size = "+ + cvm::to_str(atom_groups_total_forces.size())+ + "] = "+cvm::to_str(atom_groups_total_forces, + cvm::cv_width, + cvm::cv_prec)+"\n"); cvm::log(cvm::line_marker); cvm::log("Step "+cvm::to_str(cvm::step_absolute())+", "+ - "volmaps_ids = "+cvm::to_str(volmaps_ids)+"\n"); + "volmaps_ids[size = "+cvm::to_str(volmaps_ids.size())+ + "] = "+cvm::to_str(volmaps_ids)+"\n"); + cvm::log("Step "+cvm::to_str(cvm::step_absolute())+", "+ - "volmaps_values = "+cvm::to_str(volmaps_values)+"\n"); + "volmaps_values[size = "+cvm::to_str(volmaps_values.size())+ + "] = "+cvm::to_str(volmaps_values)+"\n"); cvm::log(cvm::line_marker); } diff --git a/lib/colvars/colvarproxy.h b/lib/colvars/colvarproxy.h index 5733b8b66d..91db6011e9 100644 --- a/lib/colvars/colvarproxy.h +++ b/lib/colvars/colvarproxy.h @@ -12,7 +12,6 @@ #include "colvarmodule.h" #include "colvartypes.h" -#include "colvarvalue.h" #include "colvarproxy_io.h" #include "colvarproxy_system.h" #include "colvarproxy_tcl.h" @@ -56,6 +55,9 @@ public: /// corresponding atom yet virtual int check_atom_id(int atom_number); + /// Check whether it is possible to select atoms by residue number name + virtual int check_atom_name_selections_available(); + /// Select this atom for collective variables calculation, using name and /// residue number. Not all programs support this: leave this function as /// is in those cases. @@ -72,31 +74,6 @@ public: /// (costly) set the corresponding atoms_refcount to zero virtual void clear_atom(int index); - /// \brief Select atom IDs from a file (usually PDB) \param filename name of - /// the file \param atoms array to which atoms read from "filename" will be - /// appended \param pdb_field (optional) if the file is a PDB and this - /// string is non-empty, select atoms for which this field is non-zero - /// \param pdb_field_value (optional) if non-zero, select only atoms whose - /// pdb_field equals this - virtual int load_atoms(char const *filename, - cvm::atom_group &atoms, - std::string const &pdb_field, - double pdb_field_value = 0.0); - - /// \brief Load a set of coordinates from a file (usually PDB); if "pos" is - /// already allocated, the number of its elements must match the number of - /// entries in "filename" \param filename name of the file \param pos array - /// of coordinates \param sorted_ids array of sorted internal IDs, used to - /// loop through the file only once \param pdb_field (optional) if the file - /// is a PDB and this string is non-empty, select atoms for which this field - /// is non-zero \param pdb_field_value (optional) if non-zero, select only - /// atoms whose pdb_field equals this - virtual int load_coords(char const *filename, - std::vector &pos, - std::vector const &sorted_ids, - std::string const &pdb_field, - double pdb_field_value = 0.0); - /// Clear atomic data int reset(); @@ -245,6 +222,18 @@ public: return atoms_max_applied_force_id_; } + /// Whether the atom list has been modified internally + inline bool modified_atom_list() const + { + return modified_atom_list_; + } + + /// Reset the modified atom list flag + inline void reset_modified_atom_list() + { + modified_atom_list_ = false; + } + /// Record whether masses have been updated inline bool updated_masses() const { @@ -284,6 +273,9 @@ protected: /// ID of the atom with the maximum norm among all applied forces int atoms_max_applied_force_id_; + /// Whether the atom list has been modified internally + bool modified_atom_list_; + /// Whether the masses and charges have been updated from the host code bool updated_masses_, updated_charges_; @@ -466,7 +458,7 @@ public: bool b_smp_active; /// Whether threaded parallelization is available (TODO: make this a cvm::deps feature) - virtual int smp_enabled(); + virtual int check_smp_enabled(); /// Distribute calculation of colvars (and their components) across threads virtual int smp_colvars_loop(); @@ -565,9 +557,9 @@ public: -/// \brief Interface between the collective variables module and -/// the simulation or analysis program (NAMD, VMD, LAMMPS...). -/// This is the base class: each interfaced program is supported by a derived class. +/// Interface between Colvars and MD engine (GROMACS, LAMMPS, NAMD, VMD...) +/// +/// This is the base class: each engine is supported by a derived class. class colvarproxy : public colvarproxy_system, public colvarproxy_atoms, @@ -589,15 +581,20 @@ public: colvarproxy(); /// Destructor - virtual ~colvarproxy(); + ~colvarproxy() override; - virtual bool io_available() /* override */; + inline std::string const &engine_name() const + { + return engine_name_; + } + + bool io_available() override; /// Request deallocation of the module (currently only implemented by VMD) virtual int request_deletion(); /// Whether deallocation was requested - inline bool delete_requested() + inline bool delete_requested() const { return b_delete_requested; } @@ -608,6 +605,26 @@ public: /// (Re)initialize the module virtual int parse_module_config(); + /// \brief Read a selection of atom IDs from a PDB coordinate file + /// \param[in] filename name of the file + /// \param[in,out] atoms array into which atoms will be read from "filename" + /// \param[in] pdb_field if the file is a PDB and this string is non-empty, + /// select atoms for which this field is non-zero + /// \param[in] pdb_field_value if non-zero, select only atoms whose pdb_field equals this + virtual int load_atoms_pdb(char const *filename, cvm::atom_group &atoms, + std::string const &pdb_field, double pdb_field_value); + + /// \brief Load a set of coordinates from a PDB file + /// \param[in] filename name of the file + /// \param[in,out] pos array of coordinates to fill; if not empty, the number of its elements must match + /// the number of entries in "filename" + /// \param[in] sorted_ids array of sorted internal IDs, used to loop through the file only once + /// \param[in] pdb_field if non-empty, only atoms for which this field is non-zero will be processed + /// \param[in] pdb_field_value if non-zero, process only atoms whose pdb_field equals this + virtual int load_coords_pdb(char const *filename, std::vector &pos, + std::vector const &sorted_ids, std::string const &pdb_field, + double pdb_field_value); + /// (Re)initialize required member data (called after the module) virtual int setup(); @@ -703,7 +720,10 @@ protected: /// Track which features have been acknowledged during the last run size_t features_hash; -private: +protected: + + /// Name of the simulation engine that the derived proxy object supports + std::string engine_name_ = "standalone"; /// Queue of config strings or files to be fed to the module void *config_queue_; diff --git a/lib/colvars/colvarproxy_io.cpp b/lib/colvars/colvarproxy_io.cpp index 225ca40bef..4cfdfeec26 100644 --- a/lib/colvars/colvarproxy_io.cpp +++ b/lib/colvars/colvarproxy_io.cpp @@ -29,7 +29,6 @@ colvarproxy_io::colvarproxy_io() { - input_buffer_ = NULL; restart_frequency_engine = 0; input_stream_error_ = new std::istringstream(); input_stream_error_->setstate(std::ios::badbit); @@ -135,7 +134,9 @@ int colvarproxy_io::rename_file(char const *filename, char const *newfilename) int error_code = COLVARS_OK; #if defined(_WIN32) && !defined(__CYGWIN__) // On straight Windows, must remove the destination before renaming it - error_code |= remove_file(newfilename); + if (_access(newfilename, 00) == 0) { + error_code |= remove_file(newfilename); + } #endif int rename_exit_code = 0; while ((rename_exit_code = std::rename(filename, newfilename)) != 0) { @@ -151,6 +152,51 @@ int colvarproxy_io::rename_file(char const *filename, char const *newfilename) } +int colvarproxy_io::set_input_prefix(std::string const &prefix) +{ + // set input restart name and strip the extension, if present + input_prefix_str = prefix; + if (input_prefix_str.rfind(".colvars.state") != std::string::npos) { + input_prefix_str.erase(input_prefix_str.rfind(".colvars.state"), + std::string(".colvars.state").size()); + } + return COLVARS_OK; +} + + +int colvarproxy_io::set_output_prefix(std::string const &prefix) +{ + // set input restart name and strip the extension, if present + output_prefix_str = prefix; + if (output_prefix_str.rfind(".colvars.state") != std::string::npos) { + output_prefix_str.erase(output_prefix_str.rfind(".colvars.state"), + std::string(".colvars.state").size()); + } + return COLVARS_OK; +} + + +int colvarproxy_io::set_restart_output_prefix(std::string const &prefix) +{ + // set input restart name and strip the extension, if present + restart_output_prefix_str = prefix; + if (restart_output_prefix_str.rfind(".colvars.state") != std::string::npos) { + restart_output_prefix_str.erase(restart_output_prefix_str.rfind(".colvars.state"), + std::string(".colvars.state").size()); + } + return COLVARS_OK; +} + + +int colvarproxy_io::set_default_restart_frequency(int freq) +{ + // TODO check for compatibility with colvarsRestartFrequency + restart_frequency_engine = freq; + return COLVARS_OK; +} + + + std::istream &colvarproxy_io::input_stream(std::string const &input_name, std::string const description, bool error_on_fail) @@ -162,14 +208,19 @@ std::istream &colvarproxy_io::input_stream(std::string const &input_name, } if (colvarproxy_io::input_stream_exists(input_name)) { - return *(input_streams_[input_name]); + std::ifstream *ifs = + dynamic_cast(input_streams_[input_name]); + if (ifs && !ifs->is_open()) { + // This file was opened before, re-open it. Using std::ios::binary to + // work around differences in line termination conventions + // See https://github.com/Colvars/colvars/commit/8236879f7de4 + ifs->open(input_name.c_str(), std::ios::binary); + } + } else { + input_streams_[input_name] = new std::ifstream(input_name.c_str(), + std::ios::binary); } - // Using binary to work around differences in line termination conventions - // See https://github.com/Colvars/colvars/commit/8236879f7de4 - input_streams_[input_name] = new std::ifstream(input_name.c_str(), - std::ios::binary); - if (input_streams_[input_name]->fail() && error_on_fail) { cvm::error("Error: cannot open "+description+" \""+input_name+"\".\n", COLVARS_FILE_ERROR); @@ -179,6 +230,41 @@ std::istream &colvarproxy_io::input_stream(std::string const &input_name, } +std::istream & +colvarproxy_io::input_stream_from_string(std::string const &input_name, + std::string const &content, + std::string const description) +{ + if (!io_available()) { + cvm::error("Error: trying to access an input file/channel " + "from the wrong thread.\n", COLVARS_BUG_ERROR); + return *input_stream_error_; + } + + if (colvarproxy_io::input_stream_exists(input_name)) { + + std::istringstream *iss = + dynamic_cast(input_streams_[input_name]); + if (iss) { + // If there is already a stringstream, replace it + delete iss; + } else { + std::ifstream *ifs = + dynamic_cast(input_streams_[input_name]); + if (ifs) { + if (ifs->is_open()) { + ifs->close(); + } + } + } + } + + input_streams_[input_name] = new std::istringstream(content); + + return *(input_streams_[input_name]); +} + + bool colvarproxy_io::input_stream_exists(std::string const &input_name) { return (input_streams_.count(input_name) > 0); @@ -188,7 +274,38 @@ bool colvarproxy_io::input_stream_exists(std::string const &input_name) int colvarproxy_io::close_input_stream(std::string const &input_name) { if (colvarproxy_io::input_stream_exists(input_name)) { - delete input_streams_[input_name]; + std::ifstream *ifs = dynamic_cast(input_streams_[input_name]); + if (ifs) { + if (ifs->is_open()) { + ifs->close(); + } + } else { + // From a string, just rewind to the begining + std::istringstream * iss = dynamic_cast(input_streams_[input_name]); + if (iss) { + iss->clear(); + iss->seekg(0); + } + } + return COLVARS_OK; + } + return cvm::error("Error: input file/channel \""+input_name+ + "\" does not exist.\n", COLVARS_FILE_ERROR); +} + + +int colvarproxy_io::delete_input_stream(std::string const &input_name) +{ + if (colvarproxy_io::close_input_stream(input_name) == COLVARS_OK) { + std::ifstream *ifs = dynamic_cast(input_streams_[input_name]); + if (ifs) { + delete ifs; + } else { + std::istringstream * iss = dynamic_cast(input_streams_[input_name]); + if (iss) { + delete iss; + } + } input_streams_.erase(input_name); return COLVARS_OK; } @@ -199,7 +316,8 @@ int colvarproxy_io::close_input_stream(std::string const &input_name) int colvarproxy_io::close_input_streams() { - for (std::map::iterator ii = input_streams_.begin(); + for (std::map::iterator ii = input_streams_.begin(); ii != input_streams_.end(); ii++) { delete ii->second; @@ -209,6 +327,19 @@ int colvarproxy_io::close_input_streams() } +std::list colvarproxy_io::list_input_stream_names() const +{ + std::list result; + for (std::map::const_iterator ii = input_streams_.begin(); + ii != input_streams_.end(); + ii++) { + result.push_back(ii->first); + } + return result; +} + + std::ostream & colvarproxy_io::output_stream(std::string const &output_name, std::string const description) { @@ -228,7 +359,7 @@ std::ostream & colvarproxy_io::output_stream(std::string const &output_name, backup_file(output_name.c_str()); - output_streams_[output_name] = new std::ofstream(output_name.c_str()); + output_streams_[output_name] = new std::ofstream(output_name.c_str(), std::ios::binary); if (!*(output_streams_[output_name])) { cvm::error("Error: cannot write to "+description+" \""+output_name+"\".\n", COLVARS_FILE_ERROR); @@ -303,6 +434,7 @@ int colvarproxy_io::close_output_streams() osi != output_streams_.end(); osi++) { (dynamic_cast(osi->second))->close(); + delete osi->second; } output_streams_.clear(); diff --git a/lib/colvars/colvarproxy_io.h b/lib/colvars/colvarproxy_io.h index ee217362d4..726f915c97 100644 --- a/lib/colvars/colvarproxy_io.h +++ b/lib/colvars/colvarproxy_io.h @@ -10,9 +10,10 @@ #ifndef COLVARPROXY_IO_H #define COLVARPROXY_IO_H +#include +#include #include #include -#include /// Methods for data input/output @@ -66,57 +67,80 @@ public: } /// Prefix of the input state file to be read next - inline std::string & input_prefix() + inline std::string const & input_prefix() const { return input_prefix_str; } + /// Initialize input_prefix (NOTE: it will be erased after state file is read) + virtual int set_input_prefix(std::string const &prefix); + /// Default prefix to be used for all output files (final configuration) - inline std::string & output_prefix() + inline std::string const & output_prefix() const { return output_prefix_str; } + /// Set default output prefix + virtual int set_output_prefix(std::string const &prefix); + /// Prefix of the restart (checkpoint) file to be written next - inline std::string & restart_output_prefix() + inline std::string const & restart_output_prefix() const { return restart_output_prefix_str; } + /// Set default restart state file prefix + virtual int set_restart_output_prefix(std::string const &prefix); + /// Default restart frequency (as set by the simulation engine) inline int default_restart_frequency() const { return restart_frequency_engine; } - /// Buffer from which the input state information may be read - inline char const * & input_buffer() - { - return input_buffer_; - } + /// Communicate/set the restart frequency of the simulation engine + virtual int set_default_restart_frequency(int freq); + + // The input stream functions below are not virtual, because they currently + // rely on the fact that either std::ifstream or std::istringstream is used /// Returns a reference to given input stream, creating it if needed /// \param input_name File name (later only a handle) /// \param description Purpose of the file /// \param error_on_fail Raise error when failing to open (allow testing) - virtual std::istream &input_stream(std::string const &input_name, - std::string const description = "file/channel", - bool error_on_fail = true); + std::istream & input_stream(std::string const &input_name, + std::string const description = "file/channel", + bool error_on_fail = true); + + /// Returns a reference to given input stream, creating it if needed + /// \param input_name Identifier of the input stream + /// \param content Set this string as the stream's buffer + /// \param description Purpose of the stream + std::istream & input_stream_from_string(std::string const &input_name, + std::string const &content, + std::string const description = "string"); /// Check if the file/channel is open (without opening it if not) - virtual bool input_stream_exists(std::string const &input_name); + bool input_stream_exists(std::string const &input_name); /// Closes the given input stream - virtual int close_input_stream(std::string const &input_name); + int close_input_stream(std::string const &input_name); /// Closes all input streams - virtual int close_input_streams(); + int close_input_streams(); + + /// Same as close_input_stream(), but also removes the corresponding entry from memory + int delete_input_stream(std::string const &input_name); + + /// List all input streams that were opened at some point + std::list list_input_stream_names() const; /// Returns a reference to the named output file/channel (open it if needed) /// \param output_name File name or identifier /// \param description Purpose of the file virtual std::ostream &output_stream(std::string const &output_name, - std::string const description = "file/channel"); + std::string const description); /// Check if the file/channel is open (without opening it if not) virtual bool output_stream_exists(std::string const &output_name); @@ -158,9 +182,6 @@ protected: /// Object whose reference is returned when write errors occur std::ostream *output_stream_error_; - - /// Buffer from which the input state information may be read - char const *input_buffer_; }; diff --git a/lib/colvars/colvarproxy_system.cpp b/lib/colvars/colvarproxy_system.cpp index 0a2769dcc9..acab5fa4c3 100644 --- a/lib/colvars/colvarproxy_system.cpp +++ b/lib/colvars/colvarproxy_system.cpp @@ -18,6 +18,7 @@ colvarproxy_system::colvarproxy_system() { angstrom_value_ = 0.0; kcal_mol_value_ = 0.0; + timestep_ = 1.0; target_temperature_ = 0.0; boltzmann_ = 0.001987191; // Default: kcal/mol/K boundaries_type = boundaries_unsupported; @@ -46,10 +47,10 @@ int colvarproxy_system::set_target_temperature(cvm::real T) } -cvm::real colvarproxy_system::dt() +int colvarproxy_system::set_integration_timestep(cvm::real dt) { - // TODO define, document and implement a user method to set the value of this - return 1.0; + timestep_ = dt; + return COLVARS_OK; } diff --git a/lib/colvars/colvarproxy_system.h b/lib/colvars/colvarproxy_system.h index be3cd346c2..67d0938e54 100644 --- a/lib/colvars/colvarproxy_system.h +++ b/lib/colvars/colvarproxy_system.h @@ -61,8 +61,14 @@ public: /// Set the current target temperature of the simulation (K units) virtual int set_target_temperature(cvm::real T); - /// \brief Time step of the simulation (fs) - virtual cvm::real dt(); + /// Time step of the simulation (fs units) + inline double dt() const + { + return timestep_; + } + + /// Set the current integration timestep of the simulation (fs units) + virtual int set_integration_timestep(cvm::real dt); /// \brief Pseudo-random number with Gaussian distribution virtual cvm::real rand_gaussian(void); @@ -137,9 +143,12 @@ protected: /// Boltzmann constant in internal Colvars units cvm::real boltzmann_; - /// Most up to date target temperature for the system (in K) + /// Most up to date target temperature (K units); default to 0.0 if undefined cvm::real target_temperature_; + /// Current integration timestep (engine units); default to 1.0 if undefined + double timestep_; + /// \brief Value of 1 Angstrom in the internal (front-end) Colvars unit for atomic coordinates /// * defaults to 0 in the base class; derived proxy classes must set it /// * in VMD proxy, can only be changed when no variables are defined diff --git a/lib/colvars/colvarproxy_tcl.cpp b/lib/colvars/colvarproxy_tcl.cpp index 5bf97a0d98..fa06b7a3c8 100644 --- a/lib/colvars/colvarproxy_tcl.cpp +++ b/lib/colvars/colvarproxy_tcl.cpp @@ -83,7 +83,7 @@ int colvarproxy_tcl::tcl_run_file(std::string const &fileName) Tcl_Interp *const interp = get_tcl_interp(); int err = Tcl_EvalFile(interp, fileName.c_str()); if (err != TCL_OK) { - cvm::log("Error while executing Tcl script file" + fileName + ":\n"); + cvm::log("Error while executing Tcl script file \"" + fileName + "\":\n"); cvm::error(Tcl_GetStringResult(interp)); return COLVARS_ERROR; } diff --git a/lib/colvars/colvarproxy_volmaps.cpp b/lib/colvars/colvarproxy_volmaps.cpp index 6c1f11e32e..3d02d8085a 100644 --- a/lib/colvars/colvarproxy_volmaps.cpp +++ b/lib/colvars/colvarproxy_volmaps.cpp @@ -21,7 +21,7 @@ colvarproxy_volmaps::colvarproxy_volmaps() colvarproxy_volmaps::~colvarproxy_volmaps() {} -int colvarproxy_volmaps::volmaps_available() +int colvarproxy_volmaps::check_volmaps_available() { return COLVARS_NOT_IMPLEMENTED; } diff --git a/lib/colvars/colvarproxy_volmaps.h b/lib/colvars/colvarproxy_volmaps.h index f8c9ba8539..6e1ffcc7c1 100644 --- a/lib/colvars/colvarproxy_volmaps.h +++ b/lib/colvars/colvarproxy_volmaps.h @@ -18,8 +18,8 @@ public: /// Clear volumetric map data int reset(); - /// \brief Whether this implementation has capability to use volumetric maps - virtual int volmaps_available(); + /// Test whether this implementation can use volumetric maps as CVs + virtual int check_volmaps_available(); /// Create a slot for a volumetric map not requested yet int add_volmap_slot(int volmap_id); diff --git a/lib/colvars/colvars_memstream.cpp b/lib/colvars/colvars_memstream.cpp new file mode 100644 index 0000000000..13cb8fb343 --- /dev/null +++ b/lib/colvars/colvars_memstream.cpp @@ -0,0 +1,102 @@ +// -*- c++ -*- + +// This file is part of the Collective Variables module (Colvars). +// The original version of Colvars and its updates are located at: +// https://github.com/Colvars/colvars +// Please update all Colvars source files before making any changes. +// If you wish to distribute your changes, please submit them to the +// Colvars repository at GitHub. + + +#include "colvarmodule.h" +#include "colvartypes.h" +#include "colvarvalue.h" +#include "colvars_memstream.h" + + +bool cvm::memory_stream::expand_output_buffer(size_t add_bytes) +{ + auto &buffer = external_output_buffer_ ? *external_output_buffer_ : internal_buffer_; + if ((buffer.size() + add_bytes) <= max_length_) { + buffer.resize((buffer.size() + add_bytes)); + } else { + setstate(std::ios::badbit); + } + return bool(*this); +} + + +template <> void cvm::memory_stream::write_object(std::string const &t) +{ + size_t const string_length = t.size(); + size_t const new_data_size = sizeof(size_t) + sizeof(char) * string_length; + if (expand_output_buffer(new_data_size)) { + std::memcpy(output_location(), &string_length, sizeof(size_t)); + incr_write_pos(sizeof(size_t)); + std::memcpy(output_location(), t.c_str(), t.size() * sizeof(char)); + incr_write_pos(t.size() * sizeof(char)); + } +} + +template <> cvm::memory_stream &operator<<(cvm::memory_stream &os, std::string const &t) +{ + os.write_object(t); + return os; +} + +template <> void cvm::memory_stream::write_object(colvarvalue const &t) +{ + *this << t; +} + +template <> void cvm::memory_stream::write_object(cvm::vector1d const &t) +{ + return write_vector(t.data_array()); +} + +template <> +cvm::memory_stream &operator<<(cvm::memory_stream &os, cvm::vector1d const &t) +{ + os.write_vector(t.data_array()); + return os; +} + + +template <> void cvm::memory_stream::read_object(std::string &t) +{ + begin_reading(); + size_t string_length = 0; + if (has_remaining(sizeof(size_t))) { + std::memcpy(&string_length, input_location(), sizeof(size_t)); + incr_read_pos(sizeof(size_t)); + if (has_remaining(string_length * sizeof(char))) { + t.assign(reinterpret_cast(input_location()), string_length); + incr_read_pos(string_length * sizeof(char)); + done_reading(); + } else { + setstate(std::ios::failbit); + } + } +} + +template <> cvm::memory_stream &operator>>(cvm::memory_stream &is, std::string &t) +{ + is.read_object(t); + return is; +} + +template <> void cvm::memory_stream::read_object(colvarvalue &t) +{ + *this >> t; +} + +template <> void cvm::memory_stream::read_object(cvm::vector1d &t) +{ + return read_vector(t.data_array()); +} + +template <> cvm::memory_stream &operator>>(cvm::memory_stream &is, cvm::vector1d &t) +{ + is.read_vector(t.data_array()); + return is; +} diff --git a/lib/colvars/colvars_memstream.h b/lib/colvars/colvars_memstream.h new file mode 100644 index 0000000000..0d80d2794d --- /dev/null +++ b/lib/colvars/colvars_memstream.h @@ -0,0 +1,289 @@ +// -*- c++ -*- + +// This file is part of the Collective Variables module (Colvars). +// The original version of Colvars and its updates are located at: +// https://github.com/Colvars/colvars +// Please update all Colvars source files before making any changes. +// If you wish to distribute your changes, please submit them to the +// Colvars repository at GitHub. + +#ifndef MEMORY_STREAM_H +#define MEMORY_STREAM_H + +#include +#include +#include +#include +#include + + +// Work around missing std::is_trivially_copyable in old GCC and Clang versions +// TODO remove this after CentOS 7 has been beyond EOL for a while +#if (defined(__GNUC__) && (__GNUC__ < 5) && !defined(__clang__)) || (defined(__clang__) && (__clang_major__ < 7)) +// Clang needs an exception, because it defines __GNUC__ as well +#define IS_TRIVIALLY_COPYABLE(T) __has_trivial_copy(T) +#else +#define IS_TRIVIALLY_COPYABLE(T) std::is_trivially_copyable::value +#endif + + +class cvm::memory_stream { + +public: + + /// Set up an empty stream with an internal buffer, suitable for writing to + /// \param max_length Maximum allowed capacity (default is 64 GiB) + memory_stream(size_t max_length = (static_cast(1L) << 36)) : max_length_(max_length) {} + + /// Set up a stream based on an external input buffer + memory_stream(size_t n, unsigned char const *buf) + : external_input_buffer_(buf), internal_buffer_(), data_length_(n), max_length_(data_length_) + { + } + + /// Set up a stream based on an external output buffer + memory_stream(std::vector &buf) : memory_stream() + { + external_output_buffer_ = &buf; + } + + /// Length of the buffer + inline size_t length() const { return data_length_; } + + /// Output buffer + inline unsigned char *output_buffer() + { + return (external_output_buffer_ ? external_output_buffer_->data() : internal_buffer_.data()); + } + + /// Next location to write to + inline unsigned char *output_location() { return output_buffer() + data_length_; } + + /// Input buffer + inline unsigned char const *input_buffer() const + { + return (external_input_buffer_ ? external_input_buffer_ : internal_buffer_.data()); + } + + /// Next location to read from + inline unsigned char const *input_location() const { return input_buffer() + read_pos_; } + + /// Cast operator to be used to test for errors + inline explicit operator bool() const { return state_ == std::ios::goodbit; } + + /// Write a simple object to the output buffer + template void write_object(T const &t); + + /// Wrapper to write_object() + template friend memory_stream &operator<<(memory_stream &os, T const &t); + + /// Write a vector of simple objects to the output buffer + template void write_vector(std::vector const &t); + + /// Wrapper to write_vector() + template + friend memory_stream &operator<<(memory_stream &os, std::vector const &t); + + /// Read a simple object from the buffer + template void read_object(T &t); + + /// Wrapper to read_object() + template friend memory_stream &operator>>(memory_stream &is, T &t); + + /// Read a vector of simple objects from the buffer + template void read_vector(std::vector &t); + + /// Wrapper to read_vector() + template friend memory_stream &operator>>(memory_stream &is, std::vector &t); + + + // Compatibility with STL stream functions + + /// Report the current position in the buffer + inline size_t tellg() const { return read_pos_; } + + /// Report the current position in the buffer + inline memory_stream & seekg(size_t pos) { read_pos_ = pos; return *this; } + + /// Ignore formatting operators + inline void setf(decltype(std::ios::fmtflags(0)), decltype(std::ios::floatfield)) {} + + /// Ignore formatting operators + inline void flags(decltype(std::ios::fmtflags(0))) {} + + /// Get the current formatting flags (i.e. none because this stream is unformatted) + inline decltype(std::ios::fmtflags(0)) flags() const { return std::ios::fmtflags(0); } + + /// Get the error code + inline std::ios::iostate rdstate() const { return state_; } + + /// Set the error code + inline void setstate(std::ios::iostate new_state) { state_ |= new_state; } + + /// Clear the error code + inline void clear() { state_ = std::ios::goodbit; } + +protected: + + /// External output buffer + std::vector *external_output_buffer_ = nullptr; + + /// External input buffer + unsigned char const *external_input_buffer_ = nullptr; + + /// Internal buffer (may server for both input and output) + std::vector internal_buffer_; + + /// Length of the data buffer (either internal or external) + size_t data_length_ = 0L; + + /// Largest allowed capacity of the data buffer + size_t const max_length_; + + /// Error status + std::ios::iostate state_ = std::ios::goodbit; + + /// Add the requester number of bytes to the array capacity; return false if buffer is external + bool expand_output_buffer(size_t add_bytes); + + /// Move the buffer position past the data just written + inline void incr_write_pos(size_t c) { data_length_ += c; } + + /// Current position when reading from the buffer + size_t read_pos_ = 0L; + + /// Begin an attempt to read an object; assume EOF unless there is space remaining + inline void begin_reading() { setstate(std::ios::eofbit); } + + /// Mark the reading attempt succesful + inline void done_reading() { clear(); } + + /// Move the buffer position past the data just read + inline void incr_read_pos(size_t c) { read_pos_ += c; } + + /// Check that the buffer contains enough bytes to read as the argument says, set error + /// otherwise + inline bool has_remaining(size_t c) { return c <= (data_length_ - read_pos_); } + }; + +template void cvm::memory_stream::write_object(T const &t) +{ + static_assert(IS_TRIVIALLY_COPYABLE(T), "Cannot use write_object() on complex type"); + size_t const new_data_size = sizeof(T); + if (expand_output_buffer(new_data_size)) { + std::memcpy(output_location(), &t, sizeof(T)); + incr_write_pos(new_data_size); + } +} + +template cvm::memory_stream &operator<<(cvm::memory_stream &os, T const &t) +{ + os.write_object(t); + return os; +} + +template void cvm::memory_stream::write_vector(std::vector const &t) +{ + static_assert(IS_TRIVIALLY_COPYABLE(T), "Cannot use write_vector() on complex type"); + size_t const vector_length = t.size(); + size_t const new_data_size = sizeof(size_t) + sizeof(T) * vector_length; + if (expand_output_buffer(new_data_size)) { + std::memcpy(output_location(), &vector_length, sizeof(size_t)); + incr_write_pos(sizeof(T)); + std::memcpy(output_location(), t.data(), t.size() * sizeof(T)); + incr_write_pos(t.size() * sizeof(T)); + } +} + +template +cvm::memory_stream &operator<<(cvm::memory_stream &os, std::vector const &t) +{ + os.write_vector(t); + return os; +} + +template void cvm::memory_stream::read_object(T &t) +{ + static_assert(IS_TRIVIALLY_COPYABLE(T), "Cannot use read_object() on complex type"); + begin_reading(); + if (has_remaining(sizeof(T))) { + std::memcpy(&t, input_location(), sizeof(T)); + incr_read_pos(sizeof(T)); + done_reading(); + } +} + +template cvm::memory_stream &operator>>(cvm::memory_stream &is, T &t) +{ + is.read_object(t); + return is; +} + +template void cvm::memory_stream::read_vector(std::vector &t) +{ + static_assert(IS_TRIVIALLY_COPYABLE(T), "Cannot use read_vector() on complex type"); + begin_reading(); + size_t vector_length = 0; + if (has_remaining(sizeof(size_t))) { + std::memcpy(&vector_length, input_location(), sizeof(size_t)); + incr_read_pos(sizeof(size_t)); + if (has_remaining(vector_length * sizeof(T))) { + t.resize(vector_length); + std::memcpy(t.data(), input_location(), vector_length * sizeof(T)); + incr_read_pos(vector_length * sizeof(T)); + done_reading(); + } else { + setstate(std::ios::failbit); + } + } +} + +template cvm::memory_stream &operator>>(cvm::memory_stream &is, std::vector &t) +{ + is.read_vector(t); + return is; +} + +template cvm::memory_stream &operator<<(cvm::memory_stream &os, + decltype(std::setprecision(10)) const &) +{ + return os; +} + +#if !defined(_MSC_VER) && !defined(__SUNPRO_CC) +// Visual Studio and MSVC use the same return type for both modifiers +template cvm::memory_stream &operator<<(cvm::memory_stream &os, + decltype(std::setw(10)) const &) +{ + return os; +} +#endif + +// Declare specializations + +template <> void cvm::memory_stream::write_object(std::string const &t); + +template <> cvm::memory_stream &operator<<(cvm::memory_stream &os, std::string const &t); + +template <> void cvm::memory_stream::write_object(colvarvalue const &t); + +template <> cvm::memory_stream &operator<<(cvm::memory_stream &os, colvarvalue const &x); + +template <> void cvm::memory_stream::write_object(cvm::vector1d const &t); + +template <> +cvm::memory_stream &operator<<(cvm::memory_stream &os, cvm::vector1d const &t); + +template <> void cvm::memory_stream::read_object(std::string &t); + +template <> cvm::memory_stream &operator>>(cvm::memory_stream &is, std::string &t); + +template <> void cvm::memory_stream::read_object(colvarvalue &t); + +template <> cvm::memory_stream &operator>>(cvm::memory_stream &is, colvarvalue &t); + +template <> void cvm::memory_stream::read_object(cvm::vector1d &t); + +template <> cvm::memory_stream &operator>>(cvm::memory_stream &is, cvm::vector1d &t); + +#endif diff --git a/lib/colvars/colvars_version.h b/lib/colvars/colvars_version.h index d500c0e5ec..d50a00fff5 100644 --- a/lib/colvars/colvars_version.h +++ b/lib/colvars/colvars_version.h @@ -1,3 +1,3 @@ #ifndef COLVARS_VERSION -#define COLVARS_VERSION "2023-05-01" +#define COLVARS_VERSION "2024-06-04" #endif diff --git a/lib/colvars/colvarscript.cpp b/lib/colvars/colvarscript.cpp index 68dd218a62..085319bd40 100644 --- a/lib/colvars/colvarscript.cpp +++ b/lib/colvars/colvarscript.cpp @@ -7,8 +7,6 @@ // If you wish to distribute your changes, please submit them to the // Colvars repository at GitHub. -#include -#include #include #include "colvarproxy.h" @@ -35,6 +33,7 @@ colvarscript::colvarscript(colvarproxy *p, colvarmodule *m) : proxy_(p), colvars(m) { + cmdline_main_cmd_ = std::string("cv"); cmd_names = NULL; init_commands(); #ifdef COLVARS_TCL @@ -141,7 +140,7 @@ int colvarscript::init_command(colvarscript::command const &comm, } cmd_full_help[comm] = cmd_help[comm]+"\n"; - if (cmd_n_args_min[comm] > 0) { + if (cmd_n_args_max[comm] > 0) { cmd_full_help[comm] += "\nParameters\n"; cmd_full_help[comm] += "----------\n\n"; size_t i; @@ -281,11 +280,15 @@ std::string colvarscript::get_command_cmdline_syntax(colvarscript::Object_type t switch (t) { case use_module: - return std::string("cv "+cmdline_cmd+cmdline_args); break; + return std::string(cmdline_main_cmd_ + " " + cmdline_cmd + cmdline_args); + break; case use_colvar: - return std::string("cv colvar name "+cmdline_cmd+cmdline_args); break; + return std::string(cmdline_main_cmd_ + " colvar name " + cmdline_cmd+ + cmdline_args); + break; case use_bias: - return std::string("cv bias name "+cmdline_cmd+cmdline_args); break; + return std::string(cmdline_main_cmd_ + " bias name " + cmdline_cmd+cmdline_args); + break; default: // Already handled, but silence the warning return std::string(""); @@ -353,7 +356,7 @@ int colvarscript::run(int objc, unsigned char *const objv[]) } if (objc < 2) { - set_result_str("No commands given: use \"cv help\" " + set_result_str("No commands given: use \""+cmdline_main_cmd_+" help\" " "for a list of commands."); return COLVARSCRIPT_ERROR; } @@ -436,7 +439,8 @@ int colvarscript::run(int objc, unsigned char *const objv[]) error_code = (*cmd_fn)(obj_for_cmd, objc, objv); } else { add_error_msg("Syntax error: "+cmdline+"\n" - " Run \"cv help\" or \"cv help \" " + " Run \""+main_cmd+" help\" or \""+ + main_cmd+" help \" " "to get the correct syntax.\n"); error_code = COLVARSCRIPT_ERROR; } @@ -763,7 +767,7 @@ extern "C" int tcl_run_colvarscript_command(ClientData /* clientData */, int colvarscript::set_result_text_from_str(std::string const &x_str, unsigned char *obj) { if (obj) { - strcpy(reinterpret_cast(obj), x_str.c_str()); + std::memcpy(reinterpret_cast(obj), x_str.c_str(), x_str.size()); } else { set_result_str(x_str); } diff --git a/lib/colvars/colvarscript.h b/lib/colvars/colvarscript.h index d624d9ce38..229fe0ff39 100644 --- a/lib/colvars/colvarscript.h +++ b/lib/colvars/colvarscript.h @@ -16,7 +16,6 @@ #include "colvarmodule.h" #include "colvarvalue.h" -#include "colvarbias.h" #include "colvarproxy.h" @@ -25,6 +24,8 @@ #define COLVARSCRIPT_OK 0 +class colvardeps; + class colvarscript { private: @@ -161,6 +162,11 @@ public: /// \param cmd Name of the command's function (e.g. "cv_units") int get_command_n_args_max(char const *cmd); + /// Set the main command for the CLI, when it is not "cv" (e.g. LAMMPS) + inline void set_cmdline_main_cmd(std::string const &cmd) { + cmdline_main_cmd_ = cmd; + } + /// Get help string for a command (does not specify how it is launched) /// \param cmd Name of the command's function (e.g. "cv_units") char const *get_command_full_help(char const *cmd); @@ -263,6 +269,9 @@ private: // TODO /// Internal identifiers of command strings std::map cmd_str_map; + /// Main command used in command line ("cv" by default) + std::string cmdline_main_cmd_; + /// Inverse of cmd_str_map (to be exported outside this class) char const **cmd_names; diff --git a/lib/colvars/colvarscript_commands.cpp b/lib/colvars/colvarscript_commands.cpp index c0a28825bf..5db3b96f03 100644 --- a/lib/colvars/colvarscript_commands.cpp +++ b/lib/colvars/colvarscript_commands.cpp @@ -8,9 +8,9 @@ // Colvars repository at GitHub. #include -#include -#include +#include "colvar.h" +#include "colvarbias.h" #include "colvarproxy.h" #include "colvardeps.h" #include "colvarscript.h" diff --git a/lib/colvars/colvarscript_commands.h b/lib/colvars/colvarscript_commands.h index 6dd63d82d2..bdad74e433 100644 --- a/lib/colvars/colvarscript_commands.h +++ b/lib/colvars/colvarscript_commands.h @@ -47,14 +47,10 @@ // If CVSCRIPT is not defined, this file yields the function prototypes #ifndef CVSCRIPT -#ifdef __cplusplus #define CVSCRIPT_COMM_PROTO(COMM) \ extern "C" int CVSCRIPT_COMM_FNAME(COMM)(void *, \ - int, unsigned char *const *); -#else -#define CVSCRIPT_COMM_PROTO(COMM) \ - int CVSCRIPT_COMM_FNAME(COMM)(void *, int, unsigned char *const *); -#endif + int, \ + unsigned char *const *); #define CVSCRIPT(COMM,HELP,N_ARGS_MIN,N_ARGS_MAX,ARGS,FN_BODY) \ CVSCRIPT_COMM_PROTO(COMM) @@ -454,7 +450,8 @@ CVSCRIPT(cv_listcommands, ) CVSCRIPT(cv_listindexfiles, - "Get a list of the index files loaded in this session", + "Get a list of the index files loaded in this session\n" + "list : sequence of strings - List of index file names", 0, 0, "", int const n_files = script->module()->index_file_names.size(); @@ -467,19 +464,36 @@ CVSCRIPT(cv_listindexfiles, return COLVARS_OK; ) +CVSCRIPT(cv_listinputfiles, + "Get a list of all input/configuration files loaded in this session\n" + "list : sequence of strings - List of file names", + 0, 0, + "", + std::list const l = + script->proxy()->list_input_stream_names(); + std::string result; + for (std::list::const_iterator li = l.begin(); + li != l.end(); li++) { + if (li != l.begin()) result.append(1, ' '); + result.append(*li); + } + script->set_result_str(result); + return COLVARS_OK; + ) + CVSCRIPT(cv_load, "Load data from a state file into all matching colvars and biases", 1, 1, "prefix : string - Path to existing state file or input prefix", char const *arg = script->obj_to_str(script->get_module_cmd_arg(0, objc, objv)); - script->proxy()->input_prefix() = cvm::state_file_prefix(arg); - if (script->module()->setup_input() == COLVARS_OK) { - return COLVARS_OK; - } else { + int error_code = + script->proxy()->set_input_prefix(cvm::state_file_prefix(arg)); + error_code |= script->module()->setup_input(); + if (error_code != COLVARS_OK) { script->add_error_msg("Error loading state file"); - return COLVARSCRIPT_ERROR; } + return error_code; ) CVSCRIPT(cv_loadfromstring, @@ -488,7 +502,8 @@ CVSCRIPT(cv_loadfromstring, "buffer : string - String buffer containing the state information", char const *arg = script->obj_to_str(script->get_module_cmd_arg(0, objc, objv)); - script->proxy()->input_buffer() = arg; + script->proxy()->input_stream_from_string("input state string", + std::string(arg)); if (script->module()->setup_input() == COLVARS_OK) { return COLVARS_OK; } else { @@ -560,8 +575,7 @@ CVSCRIPT(cv_save, "prefix : string - Output prefix with trailing \".colvars.state\" gets removed)", std::string const prefix = cvm::state_file_prefix(script->obj_to_str(script->get_module_cmd_arg(0, objc, objv))); - script->proxy()->output_prefix() = prefix; - int error_code = COLVARS_OK; + int error_code = script->proxy()->set_output_prefix(prefix); error_code |= script->module()->setup_output(); error_code |= script->module()->write_restart_file(prefix+ ".colvars.state"); @@ -578,10 +592,10 @@ CVSCRIPT(cv_savetostring, ) CVSCRIPT(cv_targettemperature, - "Get/set target temperature, overriding what the MD engine provides\n" + "Get/set target temperature, overriding internally what the MD engine reports\n" "T : float - Current target temperature in K", 0, 1, - "T : float - New target temperature in K", + "T : float - New target temperature in K (internal use)", char const *Targ = script->obj_to_str(script->get_module_cmd_arg(0, objc, objv)); if (Targ == NULL) { @@ -591,6 +605,20 @@ CVSCRIPT(cv_targettemperature, } ) +CVSCRIPT(cv_timestep, + "Get/set integration timestep, overriding internally what the MD engine reports\n" + "dt : float - Current integration timestep in MD engine units", + 0, 1, + "dt : float - New integration timestep in MD engine units", + char const *arg = + script->obj_to_str(script->get_module_cmd_arg(0, objc, objv)); + if (arg == NULL) { + return script->set_result_real(script->proxy()->dt()); + } else { + return script->proxy()->set_integration_timestep(strtod(arg, NULL)); + } + ) + CVSCRIPT(cv_units, "Get or set the current Colvars unit system\n" "units : string - The current unit system", diff --git a/lib/colvars/colvarscript_commands_bias.cpp b/lib/colvars/colvarscript_commands_bias.cpp index 2a94efb07e..0efab64a59 100644 --- a/lib/colvars/colvarscript_commands_bias.cpp +++ b/lib/colvars/colvarscript_commands_bias.cpp @@ -9,11 +9,9 @@ #include -#include -#include -#include #include "colvarproxy.h" +#include "colvarbias.h" #include "colvardeps.h" #include "colvarscript.h" #include "colvarscript_commands.h" diff --git a/lib/colvars/colvarscript_commands_bias.h b/lib/colvars/colvarscript_commands_bias.h index 420bbabcc0..5cecfcacaf 100644 --- a/lib/colvars/colvarscript_commands_bias.h +++ b/lib/colvars/colvarscript_commands_bias.h @@ -9,7 +9,7 @@ CVSCRIPT(bias_bin, - "Get the current grid bin index (1D ABF only for now)\n" + "Get the current grid bin index (flattened if more than 1d)\n" "bin : integer - Bin index", 0, 0, "", @@ -17,6 +17,8 @@ CVSCRIPT(bias_bin, return COLVARS_OK; ) +/// This is deprecated in the context of mwABF; no other known uses +/// But removing it may break user scripts CVSCRIPT(bias_bincount, "Get the number of samples at the given grid bin (1D ABF only for now)\n" "samples : integer - Number of samples", @@ -36,6 +38,25 @@ CVSCRIPT(bias_bincount, return COLVARS_OK; ) +CVSCRIPT(bias_local_sample_count, + "Get the number of samples around the current bin" + "samples : integer - Number of samples", + 0, 1, + "radius : integer - Sum over radius bins around current bin", + int radius = 0; + char const *arg = + script->obj_to_str(script->get_bias_cmd_arg(0, objc, objv)); + if (arg) { + std::string const param(arg); + if (!(std::istringstream(param) >> radius)) { + script->add_error_msg("local_sample_count: error parsing radius"); + return COLVARSCRIPT_ERROR; + } + } + script->set_result_str(cvm::to_str(this_bias->local_sample_count(radius))); + return COLVARS_OK; + ) + CVSCRIPT(bias_binnum, "Get the total number of grid points of this bias (1D ABF only for now)\n" "Bins : integer - Number of grid points", diff --git a/lib/colvars/colvarscript_commands_colvar.cpp b/lib/colvars/colvarscript_commands_colvar.cpp index da1f74d11d..0d03baaa8c 100644 --- a/lib/colvars/colvarscript_commands_colvar.cpp +++ b/lib/colvars/colvarscript_commands_colvar.cpp @@ -11,8 +11,8 @@ #include #include #include -#include +#include "colvar.h" #include "colvarproxy.h" #include "colvardeps.h" #include "colvarscript.h" diff --git a/lib/colvars/colvarscript_commands_colvar.h b/lib/colvars/colvarscript_commands_colvar.h index 103ff22daf..f6bb6b8c98 100644 --- a/lib/colvars/colvarscript_commands_colvar.h +++ b/lib/colvars/colvarscript_commands_colvar.h @@ -9,7 +9,7 @@ CVSCRIPT(colvar_addforce, - "Apply the given force onto this colvar and return the same\n" + "Apply the given force onto this colvar (no effects outside run)\n" "force : float or array - Applied force; matches colvar dimensionality", 1, 1, "force : float or array - Applied force; must match colvar dimensionality", diff --git a/lib/colvars/colvartypes.cpp b/lib/colvars/colvartypes.cpp index 04e007cbc0..f51791d015 100644 --- a/lib/colvars/colvartypes.cpp +++ b/lib/colvars/colvartypes.cpp @@ -7,12 +7,10 @@ // If you wish to distribute your changes, please submit them to the // Colvars repository at GitHub. -#include -#include - #include "colvarmodule.h" #include "colvartypes.h" -#include "colvarparse.h" +#include "colvaratoms.h" +#include "colvar_rotation_derivative.h" #ifdef COLVARS_LAMMPS // Use open-source Jacobi implementation @@ -204,14 +202,6 @@ cvm::quaternion::position_derivative_inner(cvm::rvector const &pos, return result; } - - - -// Calculate the optimal rotation between two groups, and implement it -// as a quaternion. Uses the method documented in: Coutsias EA, -// Seok C, Dill KA. Using quaternions to calculate RMSD. J Comput -// Chem. 25(15):1849-57 (2004) DOI: 10.1002/jcc.20110 PubMed: 15376254 - #ifdef COLVARS_LAMMPS namespace { inline void *new_Jacobi_solver(int size) { @@ -226,7 +216,7 @@ namespace { int colvarmodule::rotation::init() { b_debug_gradients = false; - lambda = 0.0; + // lambda = 0.0; cvm::main()->cite_feature("Optimal rotation via flexible fitting"); return COLVARS_OK; } @@ -300,6 +290,25 @@ void colvarmodule::rotation::build_correlation_matrix( } } +void colvarmodule::rotation::build_correlation_matrix( + std::vector const &pos1, + std::vector const &pos2) +{ + // build the correlation matrix + size_t i; + for (i = 0; i < pos1.size(); i++) { + C.xx += pos1[i].pos.x * pos2[i].x; + C.xy += pos1[i].pos.x * pos2[i].y; + C.xz += pos1[i].pos.x * pos2[i].z; + C.yx += pos1[i].pos.y * pos2[i].x; + C.yy += pos1[i].pos.y * pos2[i].y; + C.yz += pos1[i].pos.y * pos2[i].z; + C.zx += pos1[i].pos.z * pos2[i].x; + C.zy += pos1[i].pos.z * pos2[i].y; + C.zz += pos1[i].pos.z * pos2[i].z; + } +} + void colvarmodule::rotation::compute_overlap_matrix() { @@ -325,28 +334,26 @@ void colvarmodule::rotation::compute_overlap_matrix() #ifndef COLVARS_LAMMPS -namespace { +namespace NR { -void diagonalize_matrix(cvm::matrix2d &m, - cvm::vector1d &eigval, - cvm::matrix2d &eigvec) +void diagonalize_matrix(cvm::real m[4][4], + cvm::real eigval[4], + cvm::real eigvec[4][4]) { - eigval.resize(4); - eigval.reset(); - eigvec.resize(4, 4); - eigvec.reset(); + std::memset(eigval, 0, sizeof(cvm::real) * 4); + std::memset(eigvec, 0, sizeof(cvm::real) * 4 * 4); // diagonalize int jac_nrot = 0; - if (NR_Jacobi::jacobi(m.c_array(), eigval.c_array(), eigvec.c_array(), &jac_nrot) != + if (NR_Jacobi::jacobi(m, eigval, eigvec, &jac_nrot) != COLVARS_OK) { cvm::error("Too many iterations in jacobi diagonalization.\n" "This is usually the result of an ill-defined set of atoms for " "rotational alignment (RMSD, rotateReference, etc).\n"); } - NR_Jacobi::eigsrt(eigval.c_array(), eigvec.c_array()); + NR_Jacobi::eigsrt(eigval, eigvec); // jacobi saves eigenvectors by columns - NR_Jacobi::transpose(eigvec.c_array()); + NR_Jacobi::transpose(eigvec); // normalize eigenvectors for (size_t ie = 0; ie < 4; ie++) { @@ -375,27 +382,51 @@ void colvarmodule::rotation::calc_optimal_rotation( C.reset(); build_correlation_matrix(pos1, pos2); - S.resize(4, 4); - S.reset(); + calc_optimal_rotation_impl(); + + if (b_debug_gradients) debug_gradients(*this, pos1, pos2); +} + +void colvarmodule::rotation::calc_optimal_rotation( + std::vector const &pos1, + std::vector const &pos2) +{ + C.reset(); + build_correlation_matrix(pos1, pos2); + + calc_optimal_rotation_impl(); + + if (b_debug_gradients) debug_gradients(*this, pos1, pos2); +} + +// Calculate the optimal rotation between two groups, and implement it +// as a quaternion. Uses the method documented in: Coutsias EA, +// Seok C, Dill KA. Using quaternions to calculate RMSD. J Comput +// Chem. 25(15):1849-57 (2004) DOI: 10.1002/jcc.20110 PubMed: 15376254 +void colvarmodule::rotation::calc_optimal_rotation_impl() { compute_overlap_matrix(); - S_backup.resize(4, 4); - S_backup = S; + // S_backup = S; + std::memcpy(&S_backup[0][0], &S, 4*4*sizeof(cvm::real)); if (b_debug_gradients) { - cvm::log("S = "+cvm::to_str(S_backup, cvm::cv_width, cvm::cv_prec)+"\n"); + cvm::matrix2d S_backup_out(4, 4); + for (size_t i = 0; i < 4; ++i) { + for (size_t j = 0; j < 4; ++j) { + S_backup_out[i][j] = S_backup[i][j]; + } + } + cvm::log("S = "+cvm::to_str(S_backup_out, cvm::cv_width, cvm::cv_prec)+"\n"); } - S_eigval.resize(4); - S_eigvec.resize(4, 4); #ifdef COLVARS_LAMMPS MathEigen::Jacobi &, - cvm::matrix2d &> *ecalc = + cvm::real[4], + cvm::real[4][4]> *ecalc = reinterpret_cast &, - cvm::matrix2d &> *>(jacobi); + cvm::real[4], + cvm::real[4][4]> *>(jacobi); int ierror = ecalc->Diagonalize(S, S_eigval, S_eigvec); if (ierror) { @@ -404,22 +435,9 @@ void colvarmodule::rotation::calc_optimal_rotation( "rotational alignment (RMSD, rotateReference, etc).\n"); } #else - diagonalize_matrix(S, S_eigval, S_eigvec); + NR::diagonalize_matrix(S, S_eigval, S_eigvec); #endif - - - // eigenvalues and eigenvectors - cvm::real const L0 = S_eigval[0]; - cvm::real const L1 = S_eigval[1]; - cvm::real const L2 = S_eigval[2]; - cvm::real const L3 = S_eigval[3]; - cvm::quaternion const Q0(S_eigvec[0]); - cvm::quaternion const Q1(S_eigvec[1]); - cvm::quaternion const Q2(S_eigvec[2]); - cvm::quaternion const Q3(S_eigvec[3]); - - lambda = L0; - q = Q0; + q = cvm::quaternion{S_eigvec[0][0], S_eigvec[0][1], S_eigvec[0][2], S_eigvec[0][3]}; if (cvm::rotation::monitor_crossings) { if (q_old.norm2() > 0.0) { @@ -431,178 +449,4 @@ void colvarmodule::rotation::calc_optimal_rotation( } q_old = q; } - - if (b_debug_gradients) { - cvm::log("L0 = "+cvm::to_str(L0, cvm::cv_width, cvm::cv_prec)+ - ", Q0 = "+cvm::to_str(Q0, cvm::cv_width, cvm::cv_prec)+ - ", Q0*Q0 = "+cvm::to_str(Q0.inner(Q0), cvm::cv_width, cvm::cv_prec)+ - "\n"); - cvm::log("L1 = "+cvm::to_str(L1, cvm::cv_width, cvm::cv_prec)+ - ", Q1 = "+cvm::to_str(Q1, cvm::cv_width, cvm::cv_prec)+ - ", Q0*Q1 = "+cvm::to_str(Q0.inner(Q1), cvm::cv_width, cvm::cv_prec)+ - "\n"); - cvm::log("L2 = "+cvm::to_str(L2, cvm::cv_width, cvm::cv_prec)+ - ", Q2 = "+cvm::to_str(Q2, cvm::cv_width, cvm::cv_prec)+ - ", Q0*Q2 = "+cvm::to_str(Q0.inner(Q2), cvm::cv_width, cvm::cv_prec)+ - "\n"); - cvm::log("L3 = "+cvm::to_str(L3, cvm::cv_width, cvm::cv_prec)+ - ", Q3 = "+cvm::to_str(Q3, cvm::cv_width, cvm::cv_prec)+ - ", Q0*Q3 = "+cvm::to_str(Q0.inner(Q3), cvm::cv_width, cvm::cv_prec)+ - "\n"); - } - - // calculate derivatives of L0 and Q0 with respect to each atom in - // either group; note: if dS_1 is a null vector, nothing will be - // calculated - size_t ia; - for (ia = 0; ia < dS_1.size(); ia++) { - - cvm::real const &a2x = pos2[ia].x; - cvm::real const &a2y = pos2[ia].y; - cvm::real const &a2z = pos2[ia].z; - - cvm::matrix2d &ds_1 = dS_1[ia]; - - // derivative of the S matrix - ds_1.reset(); - ds_1[0][0].set( a2x, a2y, a2z); - ds_1[1][0].set( 0.0, a2z, -a2y); - ds_1[0][1] = ds_1[1][0]; - ds_1[2][0].set(-a2z, 0.0, a2x); - ds_1[0][2] = ds_1[2][0]; - ds_1[3][0].set( a2y, -a2x, 0.0); - ds_1[0][3] = ds_1[3][0]; - ds_1[1][1].set( a2x, -a2y, -a2z); - ds_1[2][1].set( a2y, a2x, 0.0); - ds_1[1][2] = ds_1[2][1]; - ds_1[3][1].set( a2z, 0.0, a2x); - ds_1[1][3] = ds_1[3][1]; - ds_1[2][2].set(-a2x, a2y, -a2z); - ds_1[3][2].set( 0.0, a2z, a2y); - ds_1[2][3] = ds_1[3][2]; - ds_1[3][3].set(-a2x, -a2y, a2z); - - cvm::rvector &dl0_1 = dL0_1[ia]; - cvm::vector1d &dq0_1 = dQ0_1[ia]; - - // matrix multiplications; derivatives of L_0 and Q_0 are - // calculated using Hellmann-Feynman theorem (i.e. exploiting the - // fact that the eigenvectors Q_i form an orthonormal basis) - - dl0_1.reset(); - for (size_t i = 0; i < 4; i++) { - for (size_t j = 0; j < 4; j++) { - dl0_1 += Q0[i] * ds_1[i][j] * Q0[j]; - } - } - - dq0_1.reset(); - for (size_t p = 0; p < 4; p++) { - for (size_t i = 0; i < 4; i++) { - for (size_t j = 0; j < 4; j++) { - dq0_1[p] += - (Q1[i] * ds_1[i][j] * Q0[j]) / (L0-L1) * Q1[p] + - (Q2[i] * ds_1[i][j] * Q0[j]) / (L0-L2) * Q2[p] + - (Q3[i] * ds_1[i][j] * Q0[j]) / (L0-L3) * Q3[p]; - } - } - } - } - - // do the same for the second group - for (ia = 0; ia < dS_2.size(); ia++) { - - cvm::real const &a1x = pos1[ia].x; - cvm::real const &a1y = pos1[ia].y; - cvm::real const &a1z = pos1[ia].z; - - cvm::matrix2d &ds_2 = dS_2[ia]; - - ds_2.reset(); - ds_2[0][0].set( a1x, a1y, a1z); - ds_2[1][0].set( 0.0, -a1z, a1y); - ds_2[0][1] = ds_2[1][0]; - ds_2[2][0].set( a1z, 0.0, -a1x); - ds_2[0][2] = ds_2[2][0]; - ds_2[3][0].set(-a1y, a1x, 0.0); - ds_2[0][3] = ds_2[3][0]; - ds_2[1][1].set( a1x, -a1y, -a1z); - ds_2[2][1].set( a1y, a1x, 0.0); - ds_2[1][2] = ds_2[2][1]; - ds_2[3][1].set( a1z, 0.0, a1x); - ds_2[1][3] = ds_2[3][1]; - ds_2[2][2].set(-a1x, a1y, -a1z); - ds_2[3][2].set( 0.0, a1z, a1y); - ds_2[2][3] = ds_2[3][2]; - ds_2[3][3].set(-a1x, -a1y, a1z); - - cvm::rvector &dl0_2 = dL0_2[ia]; - cvm::vector1d &dq0_2 = dQ0_2[ia]; - - dl0_2.reset(); - for (size_t i = 0; i < 4; i++) { - for (size_t j = 0; j < 4; j++) { - dl0_2 += Q0[i] * ds_2[i][j] * Q0[j]; - } - } - - dq0_2.reset(); - for (size_t p = 0; p < 4; p++) { - for (size_t i = 0; i < 4; i++) { - for (size_t j = 0; j < 4; j++) { - dq0_2[p] += - (Q1[i] * ds_2[i][j] * Q0[j]) / (L0-L1) * Q1[p] + - (Q2[i] * ds_2[i][j] * Q0[j]) / (L0-L2) * Q2[p] + - (Q3[i] * ds_2[i][j] * Q0[j]) / (L0-L3) * Q3[p]; - } - } - } - - if (b_debug_gradients) { - - cvm::matrix2d S_new(4, 4); - cvm::vector1d S_new_eigval(4); - cvm::matrix2d S_new_eigvec(4, 4); - - // make an infitesimal move along each cartesian coordinate of - // this atom, and solve again the eigenvector problem - for (size_t comp = 0; comp < 3; comp++) { - - S_new = S_backup; - // diagonalize the new overlap matrix - for (size_t i = 0; i < 4; i++) { - for (size_t j = 0; j < 4; j++) { - S_new[i][j] += - colvarmodule::debug_gradients_step_size * ds_2[i][j][comp]; - } - } - - // cvm::log("S_new = "+cvm::to_str(cvm::to_str (S_new), cvm::cv_width, cvm::cv_prec)+"\n"); - -#ifdef COLVARS_LAMMPS - ecalc->Diagonalize(S_new, S_new_eigval, S_new_eigvec); -#else - diagonalize_matrix(S_new, S_new_eigval, S_new_eigvec); -#endif - - cvm::real const &L0_new = S_new_eigval[0]; - cvm::quaternion const Q0_new(S_new_eigvec[0]); - - cvm::real const DL0 = (dl0_2[comp]) * colvarmodule::debug_gradients_step_size; - cvm::quaternion const DQ0(dq0_2[0][comp] * colvarmodule::debug_gradients_step_size, - dq0_2[1][comp] * colvarmodule::debug_gradients_step_size, - dq0_2[2][comp] * colvarmodule::debug_gradients_step_size, - dq0_2[3][comp] * colvarmodule::debug_gradients_step_size); - - cvm::log( "|(l_0+dl_0) - l_0^new|/l_0 = "+ - cvm::to_str(cvm::fabs(L0+DL0 - L0_new)/L0, cvm::cv_width, cvm::cv_prec)+ - ", |(q_0+dq_0) - q_0^new| = "+ - cvm::to_str((Q0+DQ0 - Q0_new).norm(), cvm::cv_width, cvm::cv_prec)+ - "\n"); - } - } - } } - - - diff --git a/lib/colvars/colvartypes.h b/lib/colvars/colvartypes.h index 13b6a5bdb3..455e628f1b 100644 --- a/lib/colvars/colvartypes.h +++ b/lib/colvars/colvartypes.h @@ -10,8 +10,14 @@ #ifndef COLVARTYPES_H #define COLVARTYPES_H +#include // TODO specialize templates and replace this with iosfwd #include +#ifdef COLVARS_LAMMPS +// Use open-source Jacobi implementation +#include "math_eigen_impl.h" +#endif + #include "colvarmodule.h" #ifndef PI @@ -53,6 +59,12 @@ public: } } + /// Explicit Copy constructor + inline vector1d(const vector1d&) = default; + + /// Explicit Copy assignement + inline vector1d& operator=(const vector1d&) = default; + /// Return a pointer to the data location inline T * c_array() { @@ -69,6 +81,12 @@ public: return data; } + /// Return a reference to the data + inline std::vector const &data_array() const + { + return data; + } + inline ~vector1d() { data.clear(); @@ -493,6 +511,12 @@ public: return data; } + /// Return a reference to the data + inline std::vector const &data_array() const + { + return data; + } + inline row & operator [] (size_t const i) { return rows[i]; @@ -896,9 +920,6 @@ public: zz = zzi; } - /// Destructor - inline ~rmatrix() - {} inline void reset() { @@ -1278,59 +1299,50 @@ public: }; +#ifndef COLVARS_LAMMPS +namespace NR { +void diagonalize_matrix(cvm::real m[4][4], + cvm::real eigval[4], + cvm::real eigvec[4][4]); +} +#endif + /// \brief A rotation between two sets of coordinates (for the moment /// a wrapper for colvarmodule::quaternion) class colvarmodule::rotation { -public: - - /// \brief The rotation itself (implemented as a quaternion) - cvm::quaternion q; - - /// \brief Eigenvalue corresponding to the optimal rotation - cvm::real lambda; - - /// \brief Perform gradient tests - bool b_debug_gradients; - +private: /// Correlation matrix C (3, 3) cvm::rmatrix C; /// Overlap matrix S (4, 4) - cvm::matrix2d S; + cvm::real S[4][4]; /// Eigenvalues of S - cvm::vector1d S_eigval; + cvm::real S_eigval[4]; /// Eigenvectors of S - cvm::matrix2d S_eigvec; + cvm::real S_eigvec[4][4]; /// Used for debugging gradients - cvm::matrix2d S_backup; + cvm::real S_backup[4][4]; - /// Derivatives of S - std::vector< cvm::matrix2d > dS_1, dS_2; - /// Derivatives of leading eigenvalue - std::vector< cvm::rvector > dL0_1, dL0_2; - /// Derivatives of leading eigenvector - std::vector< cvm::vector1d > dQ0_1, dQ0_2; +public: + /// \brief Perform gradient tests + bool b_debug_gradients; - /// Allocate space for the derivatives of the rotation - inline void request_group1_gradients(size_t n) - { - dS_1.resize(n, cvm::matrix2d(4, 4)); - dL0_1.resize(n, cvm::rvector(0.0, 0.0, 0.0)); - dQ0_1.resize(n, cvm::vector1d(4)); - } + /// \brief The rotation itself (implemented as a quaternion) + cvm::quaternion q; - /// Allocate space for the derivatives of the rotation - inline void request_group2_gradients(size_t n) - { - dS_2.resize(n, cvm::matrix2d(4, 4)); - dL0_2.resize(n, cvm::rvector(0.0, 0.0, 0.0)); - dQ0_2.resize(n, cvm::vector1d(4)); - } + template + friend struct rotation_derivative; + + template + friend void debug_gradients( + cvm::rotation &rot, + const std::vector &pos1, + const std::vector &pos2); /// \brief Calculate the optimal rotation and store the /// corresponding eigenvalue and eigenvector in the arguments l0 and @@ -1344,6 +1356,8 @@ public: /// DOI: 10.1002/jcc.20110 PubMed: 15376254 void calc_optimal_rotation(std::vector const &pos1, std::vector const &pos2); + void calc_optimal_rotation(std::vector const &pos1, + std::vector const &pos2); /// Initialize member data int init(); @@ -1478,6 +1492,11 @@ protected: /// Build the correlation matrix C (used by calc_optimal_rotation()) void build_correlation_matrix(std::vector const &pos1, std::vector const &pos2); + void build_correlation_matrix(std::vector const &pos1, + std::vector const &pos2); + + /// \brief Actual implementation of `calc_optimal_rotation` (and called by it) + void calc_optimal_rotation_impl(); /// Compute the overlap matrix S (used by calc_optimal_rotation()) void compute_overlap_matrix(); diff --git a/lib/colvars/colvarvalue.cpp b/lib/colvars/colvarvalue.cpp index e57859dfa3..3b8077d2e7 100644 --- a/lib/colvars/colvarvalue.cpp +++ b/lib/colvars/colvarvalue.cpp @@ -8,11 +8,10 @@ // Colvars repository at GitHub. #include -#include -#include #include "colvarmodule.h" #include "colvarvalue.h" +#include "colvars_memstream.h" @@ -721,29 +720,43 @@ int colvarvalue::from_simple_string(std::string const &s) return COLVARS_ERROR; } -std::ostream & operator << (std::ostream &os, colvarvalue const &x) + +template void colvarvalue::write_to_stream_template_(OST &os) const { - switch (x.type()) { + switch (type()) { case colvarvalue::type_scalar: - os << x.real_value; + os << real_value; break; case colvarvalue::type_3vector: case colvarvalue::type_unit3vector: case colvarvalue::type_unit3vectorderiv: - os << x.rvector_value; + os << rvector_value; break; case colvarvalue::type_quaternion: case colvarvalue::type_quaternionderiv: - os << x.quaternion_value; + os << quaternion_value; break; case colvarvalue::type_vector: - os << x.vector1d_value; + os << vector1d_value; break; case colvarvalue::type_notset: default: os << "not set"; break; } +} + + +std::ostream & operator << (std::ostream &os, colvarvalue const &x) +{ + x.write_to_stream_template_(os); + return os; +} + + +cvm::memory_stream & operator << (cvm::memory_stream &os, colvarvalue const &x) +{ + x.write_to_stream_template_(os); return os; } @@ -758,44 +771,55 @@ std::ostream & operator << (std::ostream &os, std::vector const &v) } -std::istream & operator >> (std::istream &is, colvarvalue &x) +template void colvarvalue::read_from_stream_template_(IST &is) { - if (x.type() == colvarvalue::type_notset) { + if (type() == colvarvalue::type_notset) { cvm::error("Trying to read from a stream a colvarvalue, " "which has not yet been assigned a data type.\n"); - return is; } - switch (x.type()) { + switch (type()) { case colvarvalue::type_scalar: - is >> x.real_value; + is >> real_value; break; case colvarvalue::type_3vector: case colvarvalue::type_unit3vectorderiv: - is >> x.rvector_value; + is >> rvector_value; break; case colvarvalue::type_unit3vector: - is >> x.rvector_value; - x.apply_constraints(); + is >> rvector_value; + apply_constraints(); break; case colvarvalue::type_quaternion: - is >> x.quaternion_value; - x.apply_constraints(); + is >> quaternion_value; + apply_constraints(); break; case colvarvalue::type_quaternionderiv: - is >> x.quaternion_value; + is >> quaternion_value; break; case colvarvalue::type_vector: - is >> x.vector1d_value; + is >> vector1d_value; break; case colvarvalue::type_notset: default: - x.undef_op(); + undef_op(); } +} + + +std::istream & operator >> (std::istream &is, colvarvalue &x) +{ + x.read_from_stream_template_(is); return is; } +cvm::memory_stream & operator >> (cvm::memory_stream &is, colvarvalue &x) +{ + x.read_from_stream_template_(is); + return is; +} + size_t colvarvalue::output_width(size_t const &real_width) const { switch (this->value_type) { diff --git a/lib/colvars/colvarvalue.h b/lib/colvars/colvarvalue.h index 9ab8dbe31d..e8a6a849d3 100644 --- a/lib/colvars/colvarvalue.h +++ b/lib/colvars/colvarvalue.h @@ -10,6 +10,8 @@ #ifndef COLVARVALUE_H #define COLVARVALUE_H +#include + #include "colvarmodule.h" #include "colvartypes.h" @@ -120,7 +122,8 @@ public: /// number and always behaves like it unless you change its type colvarvalue(); - /// Constructor from a type specification + /// Constructor from a type flag (note: type_vector also needs the vector length to be set) + /// \param[in] vti Value of the \link Type \endlink enum colvarvalue(Type const &vti); /// Copy constructor from real base type @@ -297,12 +300,31 @@ public: /// Undefined operation void undef_op() const; +private: - /// \brief Formatted output operator - friend std::ostream & operator << (std::ostream &os, colvarvalue const &q); + /// Generic stream writing function (formatted and not) + template void write_to_stream_template_(OST &os) const; - /// \brief Formatted input operator - friend std::istream & operator >> (std::istream &is, colvarvalue &q); +public: + + /// Formatted output operator + friend std::ostream & operator << (std::ostream &os, colvarvalue const &x); + + /// Unformatted output operator + friend cvm::memory_stream & operator << (cvm::memory_stream &os, colvarvalue const &x); + +private: + + /// Generic stream reading function (formatted and not) + template void read_from_stream_template_(IST &is); + +public: + + /// Formatted input operator + friend std::istream & operator >> (std::istream &is, colvarvalue &x); + + /// Unformatted input operator + friend cvm::memory_stream & operator >> (cvm::memory_stream &is, colvarvalue &x); /// Give the number of characters required to output this /// colvarvalue, given the current type assigned and the number of From d9e0847c3b90b6e8d0350f80418895a0b0c57ae8 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 5 Aug 2024 19:27:36 -0400 Subject: [PATCH 147/499] update read_restart docs about timestep info --- doc/src/read_restart.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/doc/src/read_restart.rst b/doc/src/read_restart.rst index dadecc9b47..42f18022cb 100644 --- a/doc/src/read_restart.rst +++ b/doc/src/read_restart.rst @@ -130,7 +130,7 @@ these settings after the restart file is read. * :doc:`newton bond ` (see discussion of newton command below) * :doc:`atom style ` and :doc:`atom_modify ` settings id, map, sort * :doc:`comm style ` and :doc:`comm_modify ` settings mode, cutoff, vel -* :doc:`timestep ` +* :doc:`timestep size ` and :doc:`timestep number ` * simulation box size and shape and :doc:`boundary ` settings * atom :doc:`group ` definitions * per-type atom settings such as :doc:`mass ` From 89debb21411272ff7c302592c7d5ffdae86b623a Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 5 Aug 2024 19:31:21 -0400 Subject: [PATCH 148/499] add a hidden "noinit" flag to write_dump that works the same as for write_data --- src/lammps.cpp | 9 +++------ src/write_dump.cpp | 14 +++++++++++--- 2 files changed, 14 insertions(+), 9 deletions(-) diff --git a/src/lammps.cpp b/src/lammps.cpp index 8e81f785de..fee24e785b 100644 --- a/src/lammps.cpp +++ b/src/lammps.cpp @@ -382,8 +382,7 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator) : if (iarg+3 > narg) error->universe_all(FLERR,"Invalid command-line argument"); if (restart2dump) - error->universe_all(FLERR, - "Cannot use both -restart2data and -restart2dump"); + error->universe_all(FLERR, "Cannot use both -restart2data and -restart2dump"); restart2data = 1; restartfile = arg[iarg+1]; inflag = -1; // skip inflag check @@ -405,8 +404,7 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator) : if (iarg+3 > narg) error->universe_all(FLERR,"Invalid command-line argument"); if (restart2data) - error->universe_all(FLERR, - "Cannot use both -restart2data and -restart2dump"); + error->universe_all(FLERR, "Cannot use both -restart2data and -restart2dump"); restart2dump = 1; restartfile = arg[iarg+1]; inflag = -1; // skip inflag check @@ -728,7 +726,6 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator) : // if either restart conversion option was used, invoke 2 commands and quit // add args between wfirst and wlast to write_data or write_data command // add "noinit" to write_data to prevent a system init - // write_dump will just give a warning message about no init if (restart2data || restart2dump) { std::string cmd = fmt::format("read_restart {}",restartfile); @@ -738,7 +735,7 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator) : else cmd = "write_dump"; for (iarg = wfirst; iarg < wlast; iarg++) cmd += fmt::format(" {}", arg[iarg]); - if (restart2data) cmd += " noinit"; + cmd += " noinit"; input->one(cmd); error->done(0); } diff --git a/src/write_dump.cpp b/src/write_dump.cpp index 6c932735eb..9e9150d10a 100644 --- a/src/write_dump.cpp +++ b/src/write_dump.cpp @@ -57,9 +57,17 @@ void WriteDump::command(int narg, char **arg) dumpargs[2] = arg[1]; // dump style dumpargs[3] = utils::strdup(std::to_string(dumpfreq)); // dump frequency - for (int i = 2; i < modindex; ++i) dumpargs[i + 2] = arg[i]; + // copy arguments up to modify, but skip over "noinit" if present + int noinitwarn = 0; + for (int i = 2; i < modindex; ++i) { + if (strcmp(arg[i], "noinit") == 0) { + noinitwarn = 1; + } else { + dumpargs[i + 2 - noinitwarn] = arg[i]; + } + } - auto *dump = output->add_dump(modindex + 2, dumpargs); + auto *dump = output->add_dump(modindex + 2 - noinitwarn, dumpargs); try { if (modindex < narg) dump->modify_params(narg - modindex - 1, &arg[modindex + 1]); @@ -75,7 +83,7 @@ void WriteDump::command(int narg, char **arg) if (strcmp(arg[1], "image") == 0) (dynamic_cast(dump))->multifile_override = 1; if (strcmp(arg[1], "cfg") == 0) (dynamic_cast(dump))->multifile_override = 1; - if ((update->first_update == 0) && (comm->me == 0)) + if ((update->first_update == 0) && (comm->me == 0) && (noinitwarn == 0)) error->warning(FLERR, "Calling write_dump before a full system init."); dump->init(); From 7561e052181d942ddfa5d08c3bc3726ffa0c3769 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 5 Aug 2024 19:39:57 -0400 Subject: [PATCH 149/499] output timestep info as part of the system info --- src/info.cpp | 2 ++ 1 file changed, 2 insertions(+) diff --git a/src/info.cpp b/src/info.cpp index 43409fca67..a5da285efc 100644 --- a/src/info.cpp +++ b/src/info.cpp @@ -472,6 +472,8 @@ void Info::command(int narg, char **arg) } else { fputs("\nBox has not yet been created\n",out); } + fmt::print(out,"\nCurrent timestep number = {}\n", update->ntimestep); + fmt::print(out,"Current timestep size = {}\n", update->dt); } if (domain->box_exist && (flags & COEFFS)) { From 3f79b7e49356a430178b00aed4c3fa5537a3c1e5 Mon Sep 17 00:00:00 2001 From: Jacob Gissinger Date: Mon, 5 Aug 2024 19:52:03 -0400 Subject: [PATCH 150/499] Update pair_lj_cut_tip4p_long.cpp --- src/KSPACE/pair_lj_cut_tip4p_long.cpp | 14 +++++++------- 1 file changed, 7 insertions(+), 7 deletions(-) diff --git a/src/KSPACE/pair_lj_cut_tip4p_long.cpp b/src/KSPACE/pair_lj_cut_tip4p_long.cpp index 32a04e2761..dd86c767c5 100644 --- a/src/KSPACE/pair_lj_cut_tip4p_long.cpp +++ b/src/KSPACE/pair_lj_cut_tip4p_long.cpp @@ -425,15 +425,15 @@ void PairLJCutTIP4PLong::settings(int narg, char **arg) { if (narg < 6 || narg > 7) error->all(FLERR,"Illegal pair_style command"); - typeO = utils::inumeric(FLERR,arg[0],false,lmp); - typeH = utils::inumeric(FLERR,arg[1],false,lmp); - typeB = utils::inumeric(FLERR,arg[2],false,lmp); - typeA = utils::inumeric(FLERR,arg[3],false,lmp); - qdist = utils::numeric(FLERR,arg[4],false,lmp); + typeO = utils::expand_type_int(FLERR, arg[0], Atom::ATOM, lmp); + typeH = utils::expand_type_int(FLERR, arg[1], Atom::ATOM, lmp); + typeB = utils::expand_type_int(FLERR, arg[2], Atom::BOND, lmp); + typeA = utils::expand_type_int(FLERR, arg[3], Atom::ANGLE, lmp); + qdist = utils::numeric(FLERR, arg[4], false, lmp); - cut_lj_global = utils::numeric(FLERR,arg[5],false,lmp); + cut_lj_global = utils::numeric(FLERR, arg[5], false, lmp); if (narg == 6) cut_coul = cut_lj_global; - else cut_coul = utils::numeric(FLERR,arg[6],false,lmp); + else cut_coul = utils::numeric(FLERR, arg[6], false, lmp); // reset cutoffs that have been explicitly set From 02166926982f4a8d9f0a930c104565a825e6811c Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 5 Aug 2024 20:04:44 -0400 Subject: [PATCH 151/499] add restart file inspector showing system info, data file, and snapshot image --- tools/lammps-gui/TODO.md | 4 --- tools/lammps-gui/codeeditor.cpp | 33 +++++++++++++---- tools/lammps-gui/codeeditor.h | 1 + tools/lammps-gui/fileviewer.cpp | 7 ++-- tools/lammps-gui/fileviewer.h | 2 +- tools/lammps-gui/imageviewer.cpp | 3 +- tools/lammps-gui/imageviewer.h | 2 +- tools/lammps-gui/lammpsgui.cpp | 61 ++++++++++++++++++++++++++++++++ tools/lammps-gui/lammpsgui.h | 7 ++++ tools/lammps-gui/lammpsgui.ui | 12 +++++++ 10 files changed, 117 insertions(+), 15 deletions(-) diff --git a/tools/lammps-gui/TODO.md b/tools/lammps-gui/TODO.md index 07155cbbd6..40788f0e8e 100644 --- a/tools/lammps-gui/TODO.md +++ b/tools/lammps-gui/TODO.md @@ -5,10 +5,6 @@ LAMMPS-GUI TODO list: - figure out how widgets can be resized to fraction of available screen size. - figure out stacking order of frames and whether it can be more flexible - figure out how to avoid corrupted cached thermo data while reading it. -- add an "Inspect restart file" feature that will execute "read_restart" do a "run 0" - and then launch the image viewer. also we can capture the output from the info command - and use "write_data" and view the data file as well. - ideally, this would be done without having to drop the existing buffer in the editor. - implement a timed "Auto-Save" feature that saves after some idle time. set timeout in Editor preferences. - bundle or download? LAMMPS tutorial input files - add a "Colors" menu to the image viewer to adjust color settings for the diff --git a/tools/lammps-gui/codeeditor.cpp b/tools/lammps-gui/codeeditor.cpp index 10d829d34c..c60003db2d 100644 --- a/tools/lammps-gui/codeeditor.cpp +++ b/tools/lammps-gui/codeeditor.cpp @@ -770,10 +770,22 @@ void CodeEditor::contextMenuEvent(QContextMenuEvent *event) QString word = line.mid(begin, end - begin).trimmed(); QFileInfo fi(word); if (fi.exists() && fi.isFile()) { - auto *action = menu->addAction(QString("View file '%1'").arg(word)); - action->setIcon(QIcon(":/icons/document-open.png")); - action->setData(word); - connect(action, &QAction::triggered, this, &CodeEditor::view_file); + // check if file is a LAMMPS restart + char magic[16] = " "; + QFile file(word); + QDataStream in(&file); + in.readRawData(magic, 16); + if (strcmp(magic, LAMMPS_MAGIC) != 0) { + auto *action = menu->addAction(QString("Inspect restart file '%1'").arg(word)); + action->setIcon(QIcon(":/icons/document-open.png")); + action->setData(word); + connect(action, &QAction::triggered, this, &CodeEditor::inspect_file); + } else { + auto *action = menu->addAction(QString("View file '%1'").arg(word)); + action->setIcon(QIcon(":/icons/document-open.png")); + action->setData(word); + connect(action, &QAction::triggered, this, &CodeEditor::view_file); + } } } } @@ -1246,11 +1258,20 @@ void CodeEditor::open_url() QDesktopServices::openUrl(QUrl(act->data().toString())); } +// forward requests to view or inspect files to the corresponding LammpsGui methods + void CodeEditor::view_file() { auto *act = qobject_cast(sender()); - auto *viewer = new FileViewer(act->data().toString()); - viewer->show(); + auto *guimain = qobject_cast(parent()); + guimain->view_file(act->data().toString()); +} + +void CodeEditor::inspect_file() +{ + auto *act = qobject_cast(sender()); + auto *guimain = qobject_cast(parent()); + guimain->inspect_file(act->data().toString()); } // Local Variables: diff --git a/tools/lammps-gui/codeeditor.h b/tools/lammps-gui/codeeditor.h index 17236e3252..79688b46ac 100644 --- a/tools/lammps-gui/codeeditor.h +++ b/tools/lammps-gui/codeeditor.h @@ -89,6 +89,7 @@ private slots: void open_help(); void open_url(); void view_file(); + void inspect_file(); void reformatCurrentLine(); void runCompletion(); void insertCompletedCommand(const QString &completion); diff --git a/tools/lammps-gui/fileviewer.cpp b/tools/lammps-gui/fileviewer.cpp index acd966329a..996c5eb890 100644 --- a/tools/lammps-gui/fileviewer.cpp +++ b/tools/lammps-gui/fileviewer.cpp @@ -29,7 +29,7 @@ #include #include -FileViewer::FileViewer(const QString &_filename, QWidget *parent) : +FileViewer::FileViewer(const QString &_filename, QString title, QWidget *parent) : QPlainTextEdit(parent), fileName(_filename) { auto *action = new QShortcut(QKeySequence(Qt::CTRL | Qt::Key_Q), this); @@ -99,7 +99,10 @@ FileViewer::FileViewer(const QString &_filename, QWidget *parent) : setLineWrapMode(NoWrap); setMinimumSize(800, 500); setWindowIcon(QIcon(":/icons/lammps-icon-128x128.png")); - setWindowTitle("LAMMPS-GUI - Viewer - " + fileName); + if (title.isEmpty()) + setWindowTitle("LAMMPS-GUI - Viewer - " + fileName); + else + setWindowTitle(title); } void FileViewer::quit() diff --git a/tools/lammps-gui/fileviewer.h b/tools/lammps-gui/fileviewer.h index d52fa15a12..f137e25a66 100644 --- a/tools/lammps-gui/fileviewer.h +++ b/tools/lammps-gui/fileviewer.h @@ -20,7 +20,7 @@ class FileViewer : public QPlainTextEdit { Q_OBJECT public: - FileViewer(const QString &filename, QWidget *parent = nullptr); + FileViewer(const QString &filename, QString title = "", QWidget *parent = nullptr); private slots: void quit(); diff --git a/tools/lammps-gui/imageviewer.cpp b/tools/lammps-gui/imageviewer.cpp index 4841d651d0..3650a552f8 100644 --- a/tools/lammps-gui/imageviewer.cpp +++ b/tools/lammps-gui/imageviewer.cpp @@ -133,7 +133,7 @@ static int get_pte_from_mass(double mass) static const QString blank(" "); -ImageViewer::ImageViewer(const QString &fileName, LammpsWrapper *_lammps, QWidget *parent) : +ImageViewer::ImageViewer(const QString &fileName, LammpsWrapper *_lammps, QString title, QWidget *parent) : QDialog(parent), menuBar(new QMenuBar), imageLabel(new QLabel), scrollArea(new QScrollArea), saveAsAct(nullptr), copyAct(nullptr), cmdAct(nullptr), zoomInAct(nullptr), zoomOutAct(nullptr), normalSizeAct(nullptr), lammps(_lammps), group("all"), filename(fileName), useelements(false), @@ -600,6 +600,7 @@ void ImageViewer::createImage() dumpcmd += " axes no 0.0 0.0"; dumpcmd += QString(" center s %1 %2 %3").arg(xcenter).arg(ycenter).arg(zcenter); + dumpcmd += " noinit"; dumpcmd += " modify boxcolor " + settings.value("boxcolor", "yellow").toString(); dumpcmd += " backcolor " + settings.value("background", "black").toString(); if (useelements) dumpcmd += blank + elements + blank + adiams + blank; diff --git a/tools/lammps-gui/imageviewer.h b/tools/lammps-gui/imageviewer.h index 94632bde89..aa2ade2bd9 100644 --- a/tools/lammps-gui/imageviewer.h +++ b/tools/lammps-gui/imageviewer.h @@ -34,7 +34,7 @@ class ImageViewer : public QDialog { Q_OBJECT public: - explicit ImageViewer(const QString &fileName, LammpsWrapper *_lammps, + explicit ImageViewer(const QString &fileName, LammpsWrapper *_lammps, QString title = "", QWidget *parent = nullptr); private slots: diff --git a/tools/lammps-gui/lammpsgui.cpp b/tools/lammps-gui/lammpsgui.cpp index 1b477f63c4..b5f63b66f6 100644 --- a/tools/lammps-gui/lammpsgui.cpp +++ b/tools/lammps-gui/lammpsgui.cpp @@ -26,8 +26,10 @@ #include "stdcapture.h" #include "ui_lammpsgui.h" +#include #include #include +#include #include #include #include @@ -198,6 +200,7 @@ LammpsGui::LammpsGui(QWidget *parent, const char *filename) : connect(ui->actionSave, &QAction::triggered, this, &LammpsGui::save); connect(ui->actionSave_As, &QAction::triggered, this, &LammpsGui::save_as); connect(ui->actionView, &QAction::triggered, this, &LammpsGui::view); + connect(ui->actionInspect, &QAction::triggered, this, &LammpsGui::inspect); connect(ui->actionQuit, &QAction::triggered, this, &LammpsGui::quit); connect(ui->actionCopy, &QAction::triggered, this, &LammpsGui::copy); connect(ui->actionCut, &QAction::triggered, this, &LammpsGui::cut); @@ -406,6 +409,12 @@ void LammpsGui::view() view_file(fileName); } +void LammpsGui::inspect() +{ + QString fileName = QFileDialog::getOpenFileName(this, "Open the restart file"); + inspect_file(fileName); +} + void LammpsGui::open_recent() { auto *act = qobject_cast(sender()); @@ -666,6 +675,58 @@ void LammpsGui::view_file(const QString &fileName) } } +// read restart file into LAMMPS instance and launch image viewer +void LammpsGui::inspect_file(const QString &fileName) +{ + QFile file(fileName); + if (!file.open(QIODevice::ReadOnly)) { + QMessageBox::warning(this, "Warning", + "Cannot open file " + fileName + ": " + file.errorString() + ".\n"); + return; + } + + char magic[16] = " "; + QDataStream in(&file); + in.readRawData(magic, 16); + file.close(); + if (strcmp(magic, LAMMPS_MAGIC) != 0) { + QMessageBox::warning(this, "Warning", + "File " + fileName + " is not a LAMMPS restart file.\n"); + return; + } + + // LAMMPS is not re-entrant, so we can only query LAMMPS when it is not running a simulation + if (!lammps.is_running()) { + start_lammps(); + lammps.command("clear"); + lammps.command(QString("read_restart %1").arg(fileName).toLocal8Bit()); + capturer->BeginCapture(); + lammps.command("info system comm group compute fix"); + capturer->EndCapture(); + auto info = capturer->GetCapture(); + auto infolog = QString("%1.info.log").arg(fileName); + QFile dumpinfo(infolog); + if (dumpinfo.open(QIODevice::WriteOnly)) { + auto shortName = QFileInfo(fileName).fileName(); + auto infodata = QString("%1.tmp.data").arg(fileName); + dumpinfo.write(info.c_str(), info.size()); + dumpinfo.close(); + auto *infoviewer = + new FileViewer(infolog, QString("LAMMPS-GUI: restart info for %1").arg(shortName)); + infoviewer->show(); + dumpinfo.remove(); + lammps.command(QString("write_data %1 noinit").arg(infodata).toLocal8Bit()); + auto *dataviewer = + new FileViewer(infodata, QString("LAMMPS-GUI: data file for %1").arg(shortName)); + dataviewer->show(); + QFile(infodata).remove(); + auto *inspect_image = new ImageViewer( + fileName, &lammps, QString("LAMMPS-GUI: Image for %1").arg(shortName)); + inspect_image->show(); + } + } +} + // write file and update CWD to its folder void LammpsGui::write_file(const QString &fileName) diff --git a/tools/lammps-gui/lammpsgui.h b/tools/lammps-gui/lammpsgui.h index a575b0acc1..296ac89afe 100644 --- a/tools/lammps-gui/lammpsgui.h +++ b/tools/lammps-gui/lammpsgui.h @@ -27,6 +27,11 @@ #include "lammpswrapper.h" +// identifier for LAMMPS restart files +#if !defined(LAMMPS_MAGIC) +#define LAMMPS_MAGIC "LammpS RestartT" +#endif + // forward declarations class GeneralTab; @@ -64,6 +69,7 @@ public: protected: void open_file(const QString &filename); void view_file(const QString &filename); + void inspect_file(const QString &filename); void write_file(const QString &filename); void update_recents(const QString &filename = ""); void update_variables(); @@ -82,6 +88,7 @@ private slots: void new_document(); void open(); void view(); + void inspect(); void open_recent(); void start_exe(); void save(); diff --git a/tools/lammps-gui/lammpsgui.ui b/tools/lammps-gui/lammpsgui.ui index 2607e715b9..e9edb12c69 100644 --- a/tools/lammps-gui/lammpsgui.ui +++ b/tools/lammps-gui/lammpsgui.ui @@ -38,6 +38,7 @@ + @@ -138,6 +139,17 @@ Ctrl+Shift+F + + + + + + Inspect &Restart + + + Ctrl+Shift+R + + From ae39fc5b21b1d6e7f0e5d9c50be0939b576e553b Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 5 Aug 2024 20:24:38 -0400 Subject: [PATCH 152/499] fix logic bug --- tools/lammps-gui/codeeditor.cpp | 9 ++++++--- 1 file changed, 6 insertions(+), 3 deletions(-) diff --git a/tools/lammps-gui/codeeditor.cpp b/tools/lammps-gui/codeeditor.cpp index c60003db2d..8d52513bc9 100644 --- a/tools/lammps-gui/codeeditor.cpp +++ b/tools/lammps-gui/codeeditor.cpp @@ -773,9 +773,12 @@ void CodeEditor::contextMenuEvent(QContextMenuEvent *event) // check if file is a LAMMPS restart char magic[16] = " "; QFile file(word); - QDataStream in(&file); - in.readRawData(magic, 16); - if (strcmp(magic, LAMMPS_MAGIC) != 0) { + if (file.open(QIODevice::ReadOnly)) { + QDataStream in(&file); + in.readRawData(magic, 16); + file.close(); + } + if (strcmp(magic, LAMMPS_MAGIC) == 0) { auto *action = menu->addAction(QString("Inspect restart file '%1'").arg(word)); action->setIcon(QIcon(":/icons/document-open.png")); action->setData(word); From 04eb6c421d9748811f35da89d4bd9a816cdf458e Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 5 Aug 2024 21:47:12 -0400 Subject: [PATCH 153/499] remove class member "me" and apply clang-format --- src/COLVARS/fix_colvars.cpp | 26 +++++++++++++++----------- src/COLVARS/fix_colvars.h | 7 +++---- 2 files changed, 18 insertions(+), 15 deletions(-) diff --git a/src/COLVARS/fix_colvars.cpp b/src/COLVARS/fix_colvars.cpp index d2da1416d7..71987a15d9 100644 --- a/src/COLVARS/fix_colvars.cpp +++ b/src/COLVARS/fix_colvars.cpp @@ -106,7 +106,6 @@ FixColvars::FixColvars(LAMMPS *lmp, int narg, char **arg) : restart_global = 1; energy_global_flag = 1; - me = comm->me; root2root = MPI_COMM_NULL; proxy = nullptr; @@ -139,7 +138,7 @@ FixColvars::FixColvars(LAMMPS *lmp, int narg, char **arg) : if (!out_name) out_name = utils::strdup("out"); - if (me == 0) { + if (comm->me == 0) { #ifdef LAMMPS_BIGBIG utils::logmesg(lmp, "colvars: Warning: cannot handle atom ids > 2147483647\n"); #endif @@ -181,7 +180,7 @@ int FixColvars::parse_fix_arguments(int narg, char **arg, bool fix_constructor) is_fix_keyword = true; } else if (0 == strcmp(arg[iarg], "tstat")) { tfix_name = utils::strdup(arg[iarg+1]); - if (me == 0) set_thermostat_temperature(); + if (comm->me == 0) set_thermostat_temperature(); is_fix_keyword = true; } @@ -263,6 +262,7 @@ int FixColvars::setmask() void FixColvars::init() { + const auto me = comm->me; if (atom->tag_enable == 0) error->all(FLERR, "Cannot use fix colvars without atom IDs"); @@ -294,7 +294,7 @@ void FixColvars::init() void FixColvars::set_thermostat_temperature() { - if (me == 0) { + if (comm->me == 0) { if (tfix_name) { if (strcmp(tfix_name, "NULL") != 0) { Fix *tstat_fix = modify->get_fix_by_id(tfix_name); @@ -319,6 +319,7 @@ void FixColvars::set_thermostat_temperature() void FixColvars::init_taglist() { int new_taglist_size = -1; + const auto me = comm->me; if (me == 0) { @@ -389,7 +390,7 @@ int FixColvars::modify_param(int narg, char **arg) } // Any unknown arguments will go through the Colvars scripting interface - if (me == 0) { + if (comm->me == 0) { int error_code = COLVARSCRIPT_OK; colvarscript *script = proxy->script; script->set_cmdline_main_cmd("fix_modify " + std::string(id)); @@ -437,7 +438,7 @@ int FixColvars::modify_param(int narg, char **arg) void FixColvars::setup_io() { - if (me == 0) { + if (comm->me == 0) { proxy->set_input_prefix(std::string(inp_name ? inp_name : "")); if (proxy->input_prefix().size() > 0) { proxy->log("Will read input state from file \""+ @@ -469,7 +470,8 @@ void FixColvars::setup(int vflag) const tagint * const tag = atom->tag; const int * const type = atom->type; int i,nme,tmp,ndata; - int nlocal = atom->nlocal; + const auto nlocal = atom->nlocal; + const auto me = comm->me; MPI_Status status; MPI_Request request; @@ -636,6 +638,8 @@ void FixColvars::setup(int vflag) * Send coodinates and add colvar forces to atoms. */ void FixColvars::post_force(int /*vflag*/) { + const auto me = comm->me; + // some housekeeping: update status of the proxy as needed. if (me == 0) { if (proxy->want_exit()) @@ -825,7 +829,7 @@ void FixColvars::end_of_step() MPI_Request request; int tmp, ndata; - if (me == 0) { + if (comm->me == 0) { // store old force data std::vector &of = *(proxy->modify_atom_total_forces()); @@ -886,7 +890,7 @@ void FixColvars::end_of_step() void FixColvars::write_restart(FILE *fp) { - if (me == 0) { + if (comm->me == 0) { cvm::memory_stream ms; if (proxy->colvars->write_state(ms)) { int len_cv_state = ms.length(); @@ -905,7 +909,7 @@ void FixColvars::write_restart(FILE *fp) void FixColvars::restart(char *buf) { - if (me == 0) { + if (comm->me == 0) { // Read the buffer's length, then load it into Colvars starting right past that location int length = *(reinterpret_cast(buf)); unsigned char *colvars_state_buffer = reinterpret_cast(buf + sizeof(int)); @@ -919,7 +923,7 @@ void FixColvars::restart(char *buf) void FixColvars::post_run() { - if (me == 0) { + if (comm->me == 0) { proxy->post_run(); if (lmp->citeme) { lmp->citeme->add(proxy->colvars->feature_report(1)); diff --git a/src/COLVARS/fix_colvars.h b/src/COLVARS/fix_colvars.h index 550ca99d9e..c2f8802957 100644 --- a/src/COLVARS/fix_colvars.h +++ b/src/COLVARS/fix_colvars.h @@ -38,7 +38,7 @@ FixStyle(colvars,FixColvars); // Forward declarations namespace IntHash_NS { - class inthash_t; +class inthash_t; } class colvarproxy_lammps; @@ -76,7 +76,6 @@ class FixColvars : public Fix { double t_target = 0.0; // thermostat target temperature double energy; // biasing energy of the fix - int me; // my MPI rank in this "world". int num_coords; // total number of atoms controlled by this fix tagint *taglist; // list of all atom IDs referenced by colvars. @@ -88,7 +87,7 @@ class FixColvars : public Fix { /// Arguments passed from fix_modify to the Colvars script interface unsigned char *script_args[100]; - IntHash_NS::inthash_t *idmap; // hash for mapping atom indices to consistent order. + IntHash_NS::inthash_t *idmap; // hash for mapping atom indices to consistent order. int nlevels_respa; // flag to determine respa levels. int store_forces; // flag to determine whether to store total forces @@ -98,7 +97,7 @@ class FixColvars : public Fix { // only supports one instance at a time MPI_Comm root2root; // inter-root communicator for multi-replica support - void init_taglist(); // initialize list of atom tags and hash table + void init_taglist(); // initialize list of atom tags and hash table /// Share with Colvars the thermostat fix named by tfix_name void set_thermostat_temperature(); From e5957ccc198eddd3f4ac0fe678b733aed2f64095 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 5 Aug 2024 22:12:30 -0400 Subject: [PATCH 154/499] recreate example logs with new colvars version --- .../colvars/log.27Nov18.peptide-colvars.g++.1 | 629 --------------- .../colvars/log.27Nov18.peptide-colvars.g++.4 | 629 --------------- .../log.27Nov18.peptide-colvars2.g++.1 | 260 ------- .../log.27Nov18.peptide-colvars2.g++.4 | 260 ------- .../colvars/log.27Nov18.peptide-spring.g++.1 | 163 ---- .../colvars/log.27Nov18.peptide-spring.g++.4 | 163 ---- .../colvars/log.27Nov18.peptide-spring2.g++.1 | 158 ---- .../colvars/log.27Nov18.peptide-spring2.g++.4 | 158 ---- .../colvars/log.5Aug24.peptide-colvars.g++.1 | 732 ++++++++++++++++++ .../colvars/log.5Aug24.peptide-colvars.g++.4 | 732 ++++++++++++++++++ .../colvars/log.5Aug24.peptide-colvars2.g++.1 | 344 ++++++++ .../colvars/log.5Aug24.peptide-colvars2.g++.4 | 344 ++++++++ .../colvars/log.5Aug24.peptide-spring.g++.1 | 194 +++++ .../colvars/log.5Aug24.peptide-spring.g++.4 | 194 +++++ .../colvars/log.5Aug24.peptide-spring2.g++.1 | 189 +++++ .../colvars/log.5Aug24.peptide-spring2.g++.4 | 189 +++++ examples/PACKAGES/colvars/out.colvars.state | 6 +- .../PACKAGES/colvars/out.colvars.state.old | 6 +- examples/PACKAGES/colvars/out.colvars.traj | 332 ++++---- examples/PACKAGES/colvars/out2.colvars.state | 6 +- examples/PACKAGES/colvars/out2.colvars.traj | 202 ++--- .../PACKAGES/colvars/peptide2.colvars.state | 4 +- .../PACKAGES/colvars/peptide2.colvars.traj | 76 +- 23 files changed, 3234 insertions(+), 2736 deletions(-) delete mode 100644 examples/PACKAGES/colvars/log.27Nov18.peptide-colvars.g++.1 delete mode 100644 examples/PACKAGES/colvars/log.27Nov18.peptide-colvars.g++.4 delete mode 100644 examples/PACKAGES/colvars/log.27Nov18.peptide-colvars2.g++.1 delete mode 100644 examples/PACKAGES/colvars/log.27Nov18.peptide-colvars2.g++.4 delete mode 100644 examples/PACKAGES/colvars/log.27Nov18.peptide-spring.g++.1 delete mode 100644 examples/PACKAGES/colvars/log.27Nov18.peptide-spring.g++.4 delete mode 100644 examples/PACKAGES/colvars/log.27Nov18.peptide-spring2.g++.1 delete mode 100644 examples/PACKAGES/colvars/log.27Nov18.peptide-spring2.g++.4 create mode 100644 examples/PACKAGES/colvars/log.5Aug24.peptide-colvars.g++.1 create mode 100644 examples/PACKAGES/colvars/log.5Aug24.peptide-colvars.g++.4 create mode 100644 examples/PACKAGES/colvars/log.5Aug24.peptide-colvars2.g++.1 create mode 100644 examples/PACKAGES/colvars/log.5Aug24.peptide-colvars2.g++.4 create mode 100644 examples/PACKAGES/colvars/log.5Aug24.peptide-spring.g++.1 create mode 100644 examples/PACKAGES/colvars/log.5Aug24.peptide-spring.g++.4 create mode 100644 examples/PACKAGES/colvars/log.5Aug24.peptide-spring2.g++.1 create mode 100644 examples/PACKAGES/colvars/log.5Aug24.peptide-spring2.g++.4 diff --git a/examples/PACKAGES/colvars/log.27Nov18.peptide-colvars.g++.1 b/examples/PACKAGES/colvars/log.27Nov18.peptide-colvars.g++.1 deleted file mode 100644 index 1003b9729e..0000000000 --- a/examples/PACKAGES/colvars/log.27Nov18.peptide-colvars.g++.1 +++ /dev/null @@ -1,629 +0,0 @@ -LAMMPS (27 Nov 2018) - using 1 OpenMP thread(s) per MPI task -# Solvated 5-mer peptide - -units real -atom_style full - -pair_style lj/charmm/coul/long 8.0 10.0 10.0 -bond_style harmonic -angle_style charmm -dihedral_style charmm -improper_style harmonic -kspace_style pppm 0.0001 - -read_data data.peptide - orthogonal box = (36.8402 41.0137 29.7681) to (64.2116 68.3851 57.1395) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 2004 atoms - reading velocities ... - 2004 velocities - scanning bonds ... - 3 = max bonds/atom - scanning angles ... - 6 = max angles/atom - scanning dihedrals ... - 14 = max dihedrals/atom - scanning impropers ... - 1 = max impropers/atom - reading bonds ... - 1365 bonds - reading angles ... - 786 angles - reading dihedrals ... - 207 dihedrals - reading impropers ... - 12 impropers - 4 = max # of 1-2 neighbors - 7 = max # of 1-3 neighbors - 14 = max # of 1-4 neighbors - 18 = max # of special neighbors - -neighbor 2.0 bin -neigh_modify delay 5 - -timestep 2.0 - -group peptide type <= 12 -84 atoms in group peptide -group one id 2 4 5 6 -4 atoms in group one -group two id 80 82 83 84 -4 atoms in group two -group ref id 37 -1 atoms in group ref -group colvar union one two ref -9 atoms in group colvar - -fix 1 all nvt temp 275.0 275.0 100.0 tchain 1 - -shell "rm -f out*.colvars.*" -fix 2 all colvars peptide.colvars -fix 2a ref setforce 0.0 0.0 0.0 - -fix 4 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31 - 19 = # of size 2 clusters - 6 = # of size 3 clusters - 3 = # of size 4 clusters - 640 = # of frozen angles - -#dump 1 colvar custom 1 dump.colvar.lammpstrj id xu yu zu fx fy fz -#dump_modify 1 sort id - -thermo_style custom step temp etotal pe ke epair ebond f_2 -thermo 10 - - -run 100 -PPPM initialization ... - using 12-bit tables for long-range coulomb (src/kspace.cpp:321) - G vector (1/distance) = 0.268725 - grid = 15 15 15 - stencil order = 5 - estimated absolute RMS force accuracy = 0.0228209 - estimated relative force accuracy = 6.87243e-05 - using double precision FFTs - 3d grid and FFT values/proc = 10648 3375 -Neighbor list info ... - update every 1 steps, delay 5 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 12 - ghost atom cutoff = 12 - binsize = 6, bins = 5 5 5 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair lj/charmm/coul/long, perpetual - attributes: half, newton on - pair build: half/bin/newton - stencil: half/bin/3d/newton - bin: standard -colvars: Creating proxy instance -colvars: ---------------------------------------------------------------------- -colvars: Initializing the collective variables module, version 2018-11-16. -colvars: Please cite Fiorin et al, Mol Phys 2013: -colvars: https://doi.org/10.1080/00268976.2013.813594 -colvars: in any publication based on this calculation. -colvars: SMP parallelism is available. -colvars: Using LAMMPS interface, version 2018-08-29. -colvars: ---------------------------------------------------------------------- -colvars: Reading new configuration from file "peptide.colvars": -colvars: # smp = on [default] -colvars: # colvarsTrajFrequency = 1 -colvars: # colvarsRestartFrequency = 1000 -colvars: # scriptedColvarForces = off [default] -colvars: # scriptingAfterBiases = off [default] -colvars: ---------------------------------------------------------------------- -colvars: Initializing a new collective variable. -colvars: # name = "one" -colvars: Initializing a new "distance" component. -colvars: # name = "" [default] -colvars: # componentCoeff = 1 [default] -colvars: # componentExp = 1 [default] -colvars: # period = 0 [default] -colvars: # wrapAround = 0 [default] -colvars: # forceNoPBC = off [default] -colvars: # scalable = on [default] -colvars: Initializing atom group "group1". -colvars: # name = "" [default] -colvars: # centerReference = off [default] -colvars: # rotateReference = off [default] -colvars: # atomsOfGroup = "" [default] -colvars: # indexGroup = "" [default] -colvars: # psfSegID = [default] -colvars: # atomsFile = "" [default] -colvars: # dummyAtom = ( 0 , 0 , 0 ) [default] -colvars: # enableForces = on [default] -colvars: # enableFitGradients = on [default] -colvars: # printAtomIDs = off [default] -colvars: Atom group "group1" defined, 4 atoms initialized: total mass = 4, total charge = 0. -colvars: Initializing atom group "group2". -colvars: # name = "" [default] -colvars: # centerReference = off [default] -colvars: # rotateReference = off [default] -colvars: # atomsOfGroup = "" [default] -colvars: # indexGroup = "" [default] -colvars: # psfSegID = [default] -colvars: # atomsFile = "" [default] -colvars: # dummyAtom = ( 0 , 0 , 0 ) [default] -colvars: # enableForces = on [default] -colvars: # enableFitGradients = on [default] -colvars: # printAtomIDs = off [default] -colvars: Atom group "group2" defined, 1 atoms initialized: total mass = 1, total charge = 0. -colvars: # oneSiteSystemForce = off [default] -colvars: # oneSiteTotalForce = off [default] -colvars: All components initialized. -colvars: # timeStepFactor = 1 [default] -colvars: # width = 1 [default] -colvars: # lowerBoundary = 0 [default] -colvars: # upperBoundary = 0 [default] -colvars: # expandBoundaries = off [default] -colvars: # extendedLagrangian = off [default] -colvars: # outputValue = on [default] -colvars: # outputVelocity = off [default] -colvars: # outputTotalForce = off [default] -colvars: # outputAppliedForce = off [default] -colvars: # subtractAppliedForce = off [default] -colvars: # runAve = off [default] -colvars: # corrFunc = off [default] -colvars: ---------------------------------------------------------------------- -colvars: Initializing a new collective variable. -colvars: # name = "two" -colvars: Initializing a new "distance" component. -colvars: # name = "" [default] -colvars: # componentCoeff = 1 [default] -colvars: # componentExp = 1 [default] -colvars: # period = 0 [default] -colvars: # wrapAround = 0 [default] -colvars: # forceNoPBC = off [default] -colvars: # scalable = on [default] -colvars: Initializing atom group "group1". -colvars: # name = "" [default] -colvars: # centerReference = off [default] -colvars: # rotateReference = off [default] -colvars: # atomsOfGroup = "" [default] -colvars: # indexGroup = "" [default] -colvars: # psfSegID = [default] -colvars: # atomsFile = "" [default] -colvars: # dummyAtom = ( 0 , 0 , 0 ) [default] -colvars: # enableForces = on [default] -colvars: # enableFitGradients = on [default] -colvars: # printAtomIDs = off [default] -colvars: Atom group "group1" defined, 4 atoms initialized: total mass = 4, total charge = 0. -colvars: Initializing atom group "group2". -colvars: # name = "" [default] -colvars: # centerReference = off [default] -colvars: # rotateReference = off [default] -colvars: # atomsOfGroup = "" [default] -colvars: # indexGroup = "" [default] -colvars: # psfSegID = [default] -colvars: # atomsFile = "" [default] -colvars: # dummyAtom = ( 0 , 0 , 0 ) [default] -colvars: # enableForces = on [default] -colvars: # enableFitGradients = on [default] -colvars: # printAtomIDs = off [default] -colvars: Atom group "group2" defined, 1 atoms initialized: total mass = 1, total charge = 0. -colvars: # oneSiteSystemForce = off [default] -colvars: # oneSiteTotalForce = off [default] -colvars: All components initialized. -colvars: # timeStepFactor = 1 [default] -colvars: # width = 1 [default] -colvars: # lowerBoundary = 0 [default] -colvars: # upperBoundary = 0 [default] -colvars: # expandBoundaries = off [default] -colvars: # extendedLagrangian = off [default] -colvars: # outputValue = on [default] -colvars: # outputVelocity = off [default] -colvars: # outputTotalForce = off [default] -colvars: # outputAppliedForce = off [default] -colvars: # subtractAppliedForce = off [default] -colvars: # runAve = off [default] -colvars: # corrFunc = off [default] -colvars: ---------------------------------------------------------------------- -colvars: Collective variables initialized, 2 in total. -colvars: ---------------------------------------------------------------------- -colvars: Initializing a new "harmonic" instance. -colvars: # name = "h_pot" -colvars: # colvars = { one, two } -colvars: # outputEnergy = off [default] -colvars: # timeStepFactor = 1 [default] -colvars: # writeTISamples = off [default] -colvars: # writeTIPMF = off [default] -colvars: # centers = { 10, 10 } -colvars: # targetCenters = { 10, 10 } [default] -colvars: # outputCenters = off [default] -colvars: # forceConstant = 100 -colvars: # targetForceConstant = -1 [default] -colvars: ---------------------------------------------------------------------- -colvars: Collective variables biases initialized, 1 in total. -colvars: ---------------------------------------------------------------------- -colvars: Collective variables module (re)initialized. -colvars: ---------------------------------------------------------------------- -colvars: Re-initialized atom group one:0/0. 4 atoms: total mass = 4. -colvars: Re-initialized atom group one:0/1. 1 atoms: total mass = 1. -colvars: Re-initialized atom group two:0/0. 4 atoms: total mass = 4. -colvars: Re-initialized atom group two:0/1. 1 atoms: total mass = 1. -colvars: The restart output state file will be "rest.colvars.state". -colvars: The final output state file will be "out.colvars.state". -colvars: Writing to colvar trajectory file "out.colvars.traj". -colvars: Re-initialized atom group one:0/0. 4 atoms: total mass = 15.035. -colvars: Re-initialized atom group one:0/1. 1 atoms: total mass = 12.011. -colvars: Re-initialized atom group two:0/0. 4 atoms: total mass = 15.035. -colvars: Re-initialized atom group two:0/1. 1 atoms: total mass = 12.011. -colvars: Performing analysis. -SHAKE stats (type/ave/delta) on step 0 - 4 1.111 1.44264e-05 - 6 0.996998 7.26967e-06 - 8 1.08 1.32536e-05 - 10 1.111 1.22749e-05 - 12 1.08 1.11767e-05 - 14 0.96 0 - 18 0.957206 4.37979e-05 - 31 104.519 0.00396029 -Per MPI rank memory allocation (min/avg/max) = 18.7 | 18.7 | 18.7 Mbytes -Step Temp TotEng PotEng KinEng E_pair E_bond f_2 - 0 282.10052 -5237.458 -6372.3766 1134.9186 -6442.768 16.557152 292.14604 - 10 305.06149 -5058.8972 -6286.1901 1227.2929 -6413.1021 58.8499 103.38345 - 20 311.00516 -4999.0612 -6250.266 1251.2048 -6417.1021 47.695297 36.699695 - 30 314.22337 -4993.7012 -6257.8532 1264.152 -6421.9679 35.344144 10.563933 - 40 297.87491 -5020.8378 -6219.2184 1198.3805 -6389.8528 27.723133 3.8354517 - 50 304.02071 -5056.2576 -6279.3633 1223.1057 -6456.8214 55.459505 0.20678217 - 60 285.92576 -5104.0461 -6254.354 1150.3079 -6435.5814 32.767229 0.69352945 - 70 277.83519 -5163.9758 -6281.7345 1117.7587 -6447.7033 39.627168 11.433603 - 80 267.51495 -5206.4046 -6282.644 1076.2394 -6456.6369 31.611883 6.3554178 - 90 278.15579 -5245.3824 -6364.431 1119.0485 -6499.8063 28.849773 0.36941576 -SHAKE stats (type/ave/delta) on step 100 - 4 1.11098 8.97155e-05 - 6 0.996996 1.00568e-05 - 8 1.08 6.02345e-06 - 10 1.111 1.84253e-05 - 12 1.08 7.2713e-06 - 14 0.959996 0 - 18 0.957198 3.36079e-05 - 31 104.52 0.0030599 - 100 260.10613 -5292.6885 -6339.1215 1046.433 -6471.6734 25.362042 0.21987323 -colvars: Saving collective variables state to "out.colvars.state". -Loop time of 2.17304 on 1 procs for 100 steps with 2004 atoms - -Performance: 7.952 ns/day, 3.018 hours/ns, 46.018 timesteps/s -98.9% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 1.5817 | 1.5817 | 1.5817 | 0.0 | 72.79 -Bond | 0.0031469 | 0.0031469 | 0.0031469 | 0.0 | 0.14 -Kspace | 0.17366 | 0.17366 | 0.17366 | 0.0 | 7.99 -Neigh | 0.37354 | 0.37354 | 0.37354 | 0.0 | 17.19 -Comm | 0.013652 | 0.013652 | 0.013652 | 0.0 | 0.63 -Output | 0.00026059 | 0.00026059 | 0.00026059 | 0.0 | 0.01 -Modify | 0.025484 | 0.025484 | 0.025484 | 0.0 | 1.17 -Other | | 0.001615 | | | 0.07 - -Nlocal: 2004 ave 2004 max 2004 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 11124 ave 11124 max 11124 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 708237 ave 708237 max 708237 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 708237 -Ave neighs/atom = 353.412 -Ave special neighs/atom = 2.34032 -Neighbor list builds = 12 -Dangerous builds = 2 - -run 100 -PPPM initialization ... - using 12-bit tables for long-range coulomb (src/kspace.cpp:321) - G vector (1/distance) = 0.268725 - grid = 15 15 15 - stencil order = 5 - estimated absolute RMS force accuracy = 0.0228209 - estimated relative force accuracy = 6.87243e-05 - using double precision FFTs - 3d grid and FFT values/proc = 10648 3375 -colvars: Re-initialized atom group one:0/0. 4 atoms: total mass = 15.035. -colvars: Re-initialized atom group one:0/1. 1 atoms: total mass = 12.011. -colvars: Re-initialized atom group two:0/0. 4 atoms: total mass = 15.035. -colvars: Re-initialized atom group two:0/1. 1 atoms: total mass = 12.011. -SHAKE stats (type/ave/delta) on step 100 - 4 1.11098 8.97155e-05 - 6 0.996996 1.00568e-05 - 8 1.08 6.02345e-06 - 10 1.111 1.84253e-05 - 12 1.08 7.2713e-06 - 14 0.959996 0 - 18 0.957198 3.36079e-05 - 31 104.52 0.0030599 -Per MPI rank memory allocation (min/avg/max) = 18.7 | 18.7 | 18.7 Mbytes -Step Temp TotEng PotEng KinEng E_pair E_bond f_2 - 100 260.10613 -5292.6885 -6339.1215 1046.433 -6471.6734 25.362042 0.21987323 - 110 266.26438 -5341.1991 -6412.4073 1071.2082 -6552.7551 33.573173 1.9229657 - 120 262.66604 -5386.2387 -6442.9704 1056.7317 -6587.5483 29.859587 2.7124812 - 130 252.83379 -5422.5401 -6439.7157 1017.1756 -6580.4703 25.979343 1.2031592 - 140 253.85111 -5452.1838 -6473.4522 1021.2684 -6609.4826 26.071651 0.30585517 - 150 261.31816 -5490.4727 -6541.7817 1051.3091 -6646.6076 16.258823 6.9051008 - 160 255.7352 -5521.5941 -6550.4424 1028.8483 -6658.1373 19.717399 12.339679 - 170 253.42527 -5540.0942 -6559.6494 1019.5552 -6656.6678 23.293812 10.290217 - 180 248.51161 -5550.3253 -6550.1124 999.78705 -6661.4235 26.200127 3.4336038 - 190 250.80862 -5555.2554 -6564.2836 1009.0282 -6666.164 25.53634 3.3494288 -SHAKE stats (type/ave/delta) on step 200 - 4 1.111 1.81266e-06 - 6 0.997 7.79424e-07 - 8 1.08 1.08903e-06 - 10 1.111 2.96503e-07 - 12 1.08 4.69038e-07 - 14 0.960001 0 - 18 0.957201 3.76471e-06 - 31 104.52 0.000411055 - 200 251.50475 -5557.4251 -6569.2538 1011.8287 -6674.0845 24.804906 7.1387574 -colvars: Saving collective variables state to "out.colvars.state". -Loop time of 2.03298 on 1 procs for 100 steps with 2004 atoms - -Performance: 8.500 ns/day, 2.824 hours/ns, 49.189 timesteps/s -98.9% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 1.5975 | 1.5975 | 1.5975 | 0.0 | 78.58 -Bond | 0.0033164 | 0.0033164 | 0.0033164 | 0.0 | 0.16 -Kspace | 0.17349 | 0.17349 | 0.17349 | 0.0 | 8.53 -Neigh | 0.21971 | 0.21971 | 0.21971 | 0.0 | 10.81 -Comm | 0.012045 | 0.012045 | 0.012045 | 0.0 | 0.59 -Output | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.01 -Modify | 0.025034 | 0.025034 | 0.025034 | 0.0 | 1.23 -Other | | 0.001596 | | | 0.08 - -Nlocal: 2004 ave 2004 max 2004 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 11159 ave 11159 max 11159 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 708083 ave 708083 max 708083 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 708083 -Ave neighs/atom = 353.335 -Ave special neighs/atom = 2.34032 -Neighbor list builds = 7 -Dangerous builds = 0 - -fix 2 all colvars peptide.colvars input out.colvars.state output out2 -colvars: Resetting the Collective Variables module. - -run 100 -PPPM initialization ... - using 12-bit tables for long-range coulomb (src/kspace.cpp:321) - G vector (1/distance) = 0.268725 - grid = 15 15 15 - stencil order = 5 - estimated absolute RMS force accuracy = 0.0228209 - estimated relative force accuracy = 6.87243e-05 - using double precision FFTs - 3d grid and FFT values/proc = 10648 3375 -colvars: Creating proxy instance -colvars: ---------------------------------------------------------------------- -colvars: Initializing the collective variables module, version 2018-11-16. -colvars: Please cite Fiorin et al, Mol Phys 2013: -colvars: https://doi.org/10.1080/00268976.2013.813594 -colvars: in any publication based on this calculation. -colvars: SMP parallelism is available. -colvars: Using LAMMPS interface, version 2018-08-29. -colvars: ---------------------------------------------------------------------- -colvars: Reading new configuration from file "peptide.colvars": -colvars: # smp = on [default] -colvars: # colvarsTrajFrequency = 1 -colvars: # colvarsRestartFrequency = 1000 -colvars: # scriptedColvarForces = off [default] -colvars: # scriptingAfterBiases = off [default] -colvars: ---------------------------------------------------------------------- -colvars: Initializing a new collective variable. -colvars: # name = "one" -colvars: Initializing a new "distance" component. -colvars: # name = "" [default] -colvars: # componentCoeff = 1 [default] -colvars: # componentExp = 1 [default] -colvars: # period = 0 [default] -colvars: # wrapAround = 0 [default] -colvars: # forceNoPBC = off [default] -colvars: # scalable = on [default] -colvars: Initializing atom group "group1". -colvars: # name = "" [default] -colvars: # centerReference = off [default] -colvars: # rotateReference = off [default] -colvars: # atomsOfGroup = "" [default] -colvars: # indexGroup = "" [default] -colvars: # psfSegID = [default] -colvars: # atomsFile = "" [default] -colvars: # dummyAtom = ( 0 , 0 , 0 ) [default] -colvars: # enableForces = on [default] -colvars: # enableFitGradients = on [default] -colvars: # printAtomIDs = off [default] -colvars: Atom group "group1" defined, 4 atoms initialized: total mass = 4, total charge = 0. -colvars: Initializing atom group "group2". -colvars: # name = "" [default] -colvars: # centerReference = off [default] -colvars: # rotateReference = off [default] -colvars: # atomsOfGroup = "" [default] -colvars: # indexGroup = "" [default] -colvars: # psfSegID = [default] -colvars: # atomsFile = "" [default] -colvars: # dummyAtom = ( 0 , 0 , 0 ) [default] -colvars: # enableForces = on [default] -colvars: # enableFitGradients = on [default] -colvars: # printAtomIDs = off [default] -colvars: Atom group "group2" defined, 1 atoms initialized: total mass = 1, total charge = 0. -colvars: # oneSiteSystemForce = off [default] -colvars: # oneSiteTotalForce = off [default] -colvars: All components initialized. -colvars: # timeStepFactor = 1 [default] -colvars: # width = 1 [default] -colvars: # lowerBoundary = 0 [default] -colvars: # upperBoundary = 0 [default] -colvars: # expandBoundaries = off [default] -colvars: # extendedLagrangian = off [default] -colvars: # outputValue = on [default] -colvars: # outputVelocity = off [default] -colvars: # outputTotalForce = off [default] -colvars: # outputAppliedForce = off [default] -colvars: # subtractAppliedForce = off [default] -colvars: # runAve = off [default] -colvars: # corrFunc = off [default] -colvars: ---------------------------------------------------------------------- -colvars: Initializing a new collective variable. -colvars: # name = "two" -colvars: Initializing a new "distance" component. -colvars: # name = "" [default] -colvars: # componentCoeff = 1 [default] -colvars: # componentExp = 1 [default] -colvars: # period = 0 [default] -colvars: # wrapAround = 0 [default] -colvars: # forceNoPBC = off [default] -colvars: # scalable = on [default] -colvars: Initializing atom group "group1". -colvars: # name = "" [default] -colvars: # centerReference = off [default] -colvars: # rotateReference = off [default] -colvars: # atomsOfGroup = "" [default] -colvars: # indexGroup = "" [default] -colvars: # psfSegID = [default] -colvars: # atomsFile = "" [default] -colvars: # dummyAtom = ( 0 , 0 , 0 ) [default] -colvars: # enableForces = on [default] -colvars: # enableFitGradients = on [default] -colvars: # printAtomIDs = off [default] -colvars: Atom group "group1" defined, 4 atoms initialized: total mass = 4, total charge = 0. -colvars: Initializing atom group "group2". -colvars: # name = "" [default] -colvars: # centerReference = off [default] -colvars: # rotateReference = off [default] -colvars: # atomsOfGroup = "" [default] -colvars: # indexGroup = "" [default] -colvars: # psfSegID = [default] -colvars: # atomsFile = "" [default] -colvars: # dummyAtom = ( 0 , 0 , 0 ) [default] -colvars: # enableForces = on [default] -colvars: # enableFitGradients = on [default] -colvars: # printAtomIDs = off [default] -colvars: Atom group "group2" defined, 1 atoms initialized: total mass = 1, total charge = 0. -colvars: # oneSiteSystemForce = off [default] -colvars: # oneSiteTotalForce = off [default] -colvars: All components initialized. -colvars: # timeStepFactor = 1 [default] -colvars: # width = 1 [default] -colvars: # lowerBoundary = 0 [default] -colvars: # upperBoundary = 0 [default] -colvars: # expandBoundaries = off [default] -colvars: # extendedLagrangian = off [default] -colvars: # outputValue = on [default] -colvars: # outputVelocity = off [default] -colvars: # outputTotalForce = off [default] -colvars: # outputAppliedForce = off [default] -colvars: # subtractAppliedForce = off [default] -colvars: # runAve = off [default] -colvars: # corrFunc = off [default] -colvars: ---------------------------------------------------------------------- -colvars: Collective variables initialized, 2 in total. -colvars: ---------------------------------------------------------------------- -colvars: Initializing a new "harmonic" instance. -colvars: # name = "h_pot" -colvars: # colvars = { one, two } -colvars: # outputEnergy = off [default] -colvars: # timeStepFactor = 1 [default] -colvars: # writeTISamples = off [default] -colvars: # writeTIPMF = off [default] -colvars: # centers = { 10, 10 } -colvars: # targetCenters = { 10, 10 } [default] -colvars: # outputCenters = off [default] -colvars: # forceConstant = 100 -colvars: # targetForceConstant = -1 [default] -colvars: ---------------------------------------------------------------------- -colvars: Collective variables biases initialized, 1 in total. -colvars: ---------------------------------------------------------------------- -colvars: Collective variables module (re)initialized. -colvars: ---------------------------------------------------------------------- -colvars: Re-initialized atom group one:0/0. 4 atoms: total mass = 4. -colvars: Re-initialized atom group one:0/1. 1 atoms: total mass = 1. -colvars: Re-initialized atom group two:0/0. 4 atoms: total mass = 4. -colvars: Re-initialized atom group two:0/1. 1 atoms: total mass = 1. -colvars: ---------------------------------------------------------------------- -colvars: Restarting from file "out.colvars.state". -colvars: Restarting collective variable "one" from value: 10.0128 -colvars: Restarting collective variable "two" from value: 9.62236 -colvars: ---------------------------------------------------------------------- -colvars: The restart output state file will be "rest.colvars.state". -colvars: The final output state file will be "out2.colvars.state". -colvars: Writing to colvar trajectory file "out2.colvars.traj". -colvars: Setting initial step number from LAMMPS: 200 -colvars: Re-initialized atom group one:0/0. 4 atoms: total mass = 15.035. -colvars: Re-initialized atom group one:0/1. 1 atoms: total mass = 12.011. -colvars: Re-initialized atom group two:0/0. 4 atoms: total mass = 15.035. -colvars: Re-initialized atom group two:0/1. 1 atoms: total mass = 12.011. -colvars: Performing analysis. -SHAKE stats (type/ave/delta) on step 200 - 4 1.111 1.81266e-06 - 6 0.997 7.79424e-07 - 8 1.08 1.08903e-06 - 10 1.111 2.96503e-07 - 12 1.08 4.69038e-07 - 14 0.960001 0 - 18 0.957201 3.76471e-06 - 31 104.52 0.000411055 -Per MPI rank memory allocation (min/avg/max) = 18.7 | 18.7 | 18.7 Mbytes -Step Temp TotEng PotEng KinEng E_pair E_bond f_2 - 200 251.50475 -5557.4251 -6569.2538 1011.8287 -6674.0845 24.804906 7.1387574 - 210 253.15303 -5538.5615 -6557.0215 1018.46 -6672.0498 37.67662 0.61219496 - 220 245.19621 -5522.519 -6508.9679 986.44888 -6628.1899 36.657688 0.04864338 - 230 258.69884 -5495.7275 -6536.4988 1040.7713 -6658.2885 34.857911 0.22092547 - 240 260.79635 -5469.8678 -6519.0776 1049.2098 -6624.1801 31.576951 3.7574816 - 250 269.07527 -5438.3946 -6520.9114 1082.5167 -6616.4383 25.447674 8.6600014 - 260 266.01049 -5397.3485 -6467.5353 1070.1868 -6580.2897 26.871917 8.3323097 - 270 272.81313 -5350.882 -6448.4365 1097.5545 -6563.8231 23.114195 10.973131 - 280 279.42263 -5307.9798 -6432.125 1124.1452 -6557.3367 33.644027 8.5490492 - 290 286.85172 -5260.841 -6414.8741 1154.0331 -6515.6798 28.574838 5.9100133 -SHAKE stats (type/ave/delta) on step 300 - 4 1.111 1.79792e-05 - 6 0.997005 1.02512e-05 - 8 1.08 1.85102e-05 - 10 1.111 9.98839e-06 - 12 1.08 8.84111e-06 - 14 0.960008 0 - 18 0.957203 1.8445e-05 - 31 104.52 0.00168383 - 300 291.52798 -5216.288 -6389.1341 1172.8462 -6503.1276 27.889154 2.2482459 -colvars: Saving collective variables state to "out2.colvars.state". -Loop time of 2.07171 on 1 procs for 100 steps with 2004 atoms - -Performance: 8.341 ns/day, 2.877 hours/ns, 48.269 timesteps/s -98.9% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 1.6047 | 1.6047 | 1.6047 | 0.0 | 77.46 -Bond | 0.0031033 | 0.0031033 | 0.0031033 | 0.0 | 0.15 -Kspace | 0.17325 | 0.17325 | 0.17325 | 0.0 | 8.36 -Neigh | 0.25117 | 0.25117 | 0.25117 | 0.0 | 12.12 -Comm | 0.012173 | 0.012173 | 0.012173 | 0.0 | 0.59 -Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.01 -Modify | 0.025317 | 0.025317 | 0.025317 | 0.0 | 1.22 -Other | | 0.001731 | | | 0.08 - -Nlocal: 2004 ave 2004 max 2004 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 11296 ave 11296 max 11296 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 708152 ave 708152 max 708152 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 708152 -Ave neighs/atom = 353.369 -Ave special neighs/atom = 2.34032 -Neighbor list builds = 8 -Dangerous builds = 0 - -colvars: Resetting the Collective Variables module. - -Please see the log.cite file for references relevant to this simulation - -Total wall time: 0:00:06 diff --git a/examples/PACKAGES/colvars/log.27Nov18.peptide-colvars.g++.4 b/examples/PACKAGES/colvars/log.27Nov18.peptide-colvars.g++.4 deleted file mode 100644 index 91ef59b619..0000000000 --- a/examples/PACKAGES/colvars/log.27Nov18.peptide-colvars.g++.4 +++ /dev/null @@ -1,629 +0,0 @@ -LAMMPS (27 Nov 2018) - using 1 OpenMP thread(s) per MPI task -# Solvated 5-mer peptide - -units real -atom_style full - -pair_style lj/charmm/coul/long 8.0 10.0 10.0 -bond_style harmonic -angle_style charmm -dihedral_style charmm -improper_style harmonic -kspace_style pppm 0.0001 - -read_data data.peptide - orthogonal box = (36.8402 41.0137 29.7681) to (64.2116 68.3851 57.1395) - 1 by 2 by 2 MPI processor grid - reading atoms ... - 2004 atoms - reading velocities ... - 2004 velocities - scanning bonds ... - 3 = max bonds/atom - scanning angles ... - 6 = max angles/atom - scanning dihedrals ... - 14 = max dihedrals/atom - scanning impropers ... - 1 = max impropers/atom - reading bonds ... - 1365 bonds - reading angles ... - 786 angles - reading dihedrals ... - 207 dihedrals - reading impropers ... - 12 impropers - 4 = max # of 1-2 neighbors - 7 = max # of 1-3 neighbors - 14 = max # of 1-4 neighbors - 18 = max # of special neighbors - -neighbor 2.0 bin -neigh_modify delay 5 - -timestep 2.0 - -group peptide type <= 12 -84 atoms in group peptide -group one id 2 4 5 6 -4 atoms in group one -group two id 80 82 83 84 -4 atoms in group two -group ref id 37 -1 atoms in group ref -group colvar union one two ref -9 atoms in group colvar - -fix 1 all nvt temp 275.0 275.0 100.0 tchain 1 - -shell "rm -f out*.colvars.*" -fix 2 all colvars peptide.colvars -fix 2a ref setforce 0.0 0.0 0.0 - -fix 4 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31 - 19 = # of size 2 clusters - 6 = # of size 3 clusters - 3 = # of size 4 clusters - 640 = # of frozen angles - -#dump 1 colvar custom 1 dump.colvar.lammpstrj id xu yu zu fx fy fz -#dump_modify 1 sort id - -thermo_style custom step temp etotal pe ke epair ebond f_2 -thermo 10 - - -run 100 -PPPM initialization ... - using 12-bit tables for long-range coulomb (src/kspace.cpp:321) - G vector (1/distance) = 0.268725 - grid = 15 15 15 - stencil order = 5 - estimated absolute RMS force accuracy = 0.0228209 - estimated relative force accuracy = 6.87243e-05 - using double precision FFTs - 3d grid and FFT values/proc = 4312 960 -Neighbor list info ... - update every 1 steps, delay 5 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 12 - ghost atom cutoff = 12 - binsize = 6, bins = 5 5 5 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair lj/charmm/coul/long, perpetual - attributes: half, newton on - pair build: half/bin/newton - stencil: half/bin/3d/newton - bin: standard -colvars: Creating proxy instance -colvars: ---------------------------------------------------------------------- -colvars: Initializing the collective variables module, version 2018-11-16. -colvars: Please cite Fiorin et al, Mol Phys 2013: -colvars: https://doi.org/10.1080/00268976.2013.813594 -colvars: in any publication based on this calculation. -colvars: SMP parallelism is available. -colvars: Using LAMMPS interface, version 2018-08-29. -colvars: ---------------------------------------------------------------------- -colvars: Reading new configuration from file "peptide.colvars": -colvars: # smp = on [default] -colvars: # colvarsTrajFrequency = 1 -colvars: # colvarsRestartFrequency = 1000 -colvars: # scriptedColvarForces = off [default] -colvars: # scriptingAfterBiases = off [default] -colvars: ---------------------------------------------------------------------- -colvars: Initializing a new collective variable. -colvars: # name = "one" -colvars: Initializing a new "distance" component. -colvars: # name = "" [default] -colvars: # componentCoeff = 1 [default] -colvars: # componentExp = 1 [default] -colvars: # period = 0 [default] -colvars: # wrapAround = 0 [default] -colvars: # forceNoPBC = off [default] -colvars: # scalable = on [default] -colvars: Initializing atom group "group1". -colvars: # name = "" [default] -colvars: # centerReference = off [default] -colvars: # rotateReference = off [default] -colvars: # atomsOfGroup = "" [default] -colvars: # indexGroup = "" [default] -colvars: # psfSegID = [default] -colvars: # atomsFile = "" [default] -colvars: # dummyAtom = ( 0 , 0 , 0 ) [default] -colvars: # enableForces = on [default] -colvars: # enableFitGradients = on [default] -colvars: # printAtomIDs = off [default] -colvars: Atom group "group1" defined, 4 atoms initialized: total mass = 4, total charge = 0. -colvars: Initializing atom group "group2". -colvars: # name = "" [default] -colvars: # centerReference = off [default] -colvars: # rotateReference = off [default] -colvars: # atomsOfGroup = "" [default] -colvars: # indexGroup = "" [default] -colvars: # psfSegID = [default] -colvars: # atomsFile = "" [default] -colvars: # dummyAtom = ( 0 , 0 , 0 ) [default] -colvars: # enableForces = on [default] -colvars: # enableFitGradients = on [default] -colvars: # printAtomIDs = off [default] -colvars: Atom group "group2" defined, 1 atoms initialized: total mass = 1, total charge = 0. -colvars: # oneSiteSystemForce = off [default] -colvars: # oneSiteTotalForce = off [default] -colvars: All components initialized. -colvars: # timeStepFactor = 1 [default] -colvars: # width = 1 [default] -colvars: # lowerBoundary = 0 [default] -colvars: # upperBoundary = 0 [default] -colvars: # expandBoundaries = off [default] -colvars: # extendedLagrangian = off [default] -colvars: # outputValue = on [default] -colvars: # outputVelocity = off [default] -colvars: # outputTotalForce = off [default] -colvars: # outputAppliedForce = off [default] -colvars: # subtractAppliedForce = off [default] -colvars: # runAve = off [default] -colvars: # corrFunc = off [default] -colvars: ---------------------------------------------------------------------- -colvars: Initializing a new collective variable. -colvars: # name = "two" -colvars: Initializing a new "distance" component. -colvars: # name = "" [default] -colvars: # componentCoeff = 1 [default] -colvars: # componentExp = 1 [default] -colvars: # period = 0 [default] -colvars: # wrapAround = 0 [default] -colvars: # forceNoPBC = off [default] -colvars: # scalable = on [default] -colvars: Initializing atom group "group1". -colvars: # name = "" [default] -colvars: # centerReference = off [default] -colvars: # rotateReference = off [default] -colvars: # atomsOfGroup = "" [default] -colvars: # indexGroup = "" [default] -colvars: # psfSegID = [default] -colvars: # atomsFile = "" [default] -colvars: # dummyAtom = ( 0 , 0 , 0 ) [default] -colvars: # enableForces = on [default] -colvars: # enableFitGradients = on [default] -colvars: # printAtomIDs = off [default] -colvars: Atom group "group1" defined, 4 atoms initialized: total mass = 4, total charge = 0. -colvars: Initializing atom group "group2". -colvars: # name = "" [default] -colvars: # centerReference = off [default] -colvars: # rotateReference = off [default] -colvars: # atomsOfGroup = "" [default] -colvars: # indexGroup = "" [default] -colvars: # psfSegID = [default] -colvars: # atomsFile = "" [default] -colvars: # dummyAtom = ( 0 , 0 , 0 ) [default] -colvars: # enableForces = on [default] -colvars: # enableFitGradients = on [default] -colvars: # printAtomIDs = off [default] -colvars: Atom group "group2" defined, 1 atoms initialized: total mass = 1, total charge = 0. -colvars: # oneSiteSystemForce = off [default] -colvars: # oneSiteTotalForce = off [default] -colvars: All components initialized. -colvars: # timeStepFactor = 1 [default] -colvars: # width = 1 [default] -colvars: # lowerBoundary = 0 [default] -colvars: # upperBoundary = 0 [default] -colvars: # expandBoundaries = off [default] -colvars: # extendedLagrangian = off [default] -colvars: # outputValue = on [default] -colvars: # outputVelocity = off [default] -colvars: # outputTotalForce = off [default] -colvars: # outputAppliedForce = off [default] -colvars: # subtractAppliedForce = off [default] -colvars: # runAve = off [default] -colvars: # corrFunc = off [default] -colvars: ---------------------------------------------------------------------- -colvars: Collective variables initialized, 2 in total. -colvars: ---------------------------------------------------------------------- -colvars: Initializing a new "harmonic" instance. -colvars: # name = "h_pot" -colvars: # colvars = { one, two } -colvars: # outputEnergy = off [default] -colvars: # timeStepFactor = 1 [default] -colvars: # writeTISamples = off [default] -colvars: # writeTIPMF = off [default] -colvars: # centers = { 10, 10 } -colvars: # targetCenters = { 10, 10 } [default] -colvars: # outputCenters = off [default] -colvars: # forceConstant = 100 -colvars: # targetForceConstant = -1 [default] -colvars: ---------------------------------------------------------------------- -colvars: Collective variables biases initialized, 1 in total. -colvars: ---------------------------------------------------------------------- -colvars: Collective variables module (re)initialized. -colvars: ---------------------------------------------------------------------- -colvars: Re-initialized atom group one:0/0. 4 atoms: total mass = 4. -colvars: Re-initialized atom group one:0/1. 1 atoms: total mass = 1. -colvars: Re-initialized atom group two:0/0. 4 atoms: total mass = 4. -colvars: Re-initialized atom group two:0/1. 1 atoms: total mass = 1. -colvars: The restart output state file will be "rest.colvars.state". -colvars: The final output state file will be "out.colvars.state". -colvars: Writing to colvar trajectory file "out.colvars.traj". -colvars: Re-initialized atom group one:0/0. 4 atoms: total mass = 15.035. -colvars: Re-initialized atom group one:0/1. 1 atoms: total mass = 12.011. -colvars: Re-initialized atom group two:0/0. 4 atoms: total mass = 15.035. -colvars: Re-initialized atom group two:0/1. 1 atoms: total mass = 12.011. -colvars: Performing analysis. -SHAKE stats (type/ave/delta) on step 0 - 4 1.111 1.44264e-05 - 6 0.996998 7.26967e-06 - 8 1.08 1.32536e-05 - 10 1.111 1.22749e-05 - 12 1.08 1.11767e-05 - 14 0.96 0 - 18 0.957206 4.37979e-05 - 31 104.519 0.00396029 -Per MPI rank memory allocation (min/avg/max) = 15.65 | 15.86 | 16.05 Mbytes -Step Temp TotEng PotEng KinEng E_pair E_bond f_2 - 0 282.10052 -5237.458 -6372.3766 1134.9186 -6442.768 16.557152 292.14604 - 10 305.06149 -5058.8972 -6286.1901 1227.2929 -6413.1021 58.8499 103.38345 - 20 311.00516 -4999.0612 -6250.266 1251.2048 -6417.1021 47.695297 36.699695 - 30 314.22337 -4993.7012 -6257.8532 1264.152 -6421.9679 35.344144 10.563933 - 40 297.87491 -5020.8378 -6219.2184 1198.3805 -6389.8528 27.723133 3.8354517 - 50 304.02071 -5056.2576 -6279.3633 1223.1057 -6456.8214 55.459505 0.20678217 - 60 285.92576 -5104.0461 -6254.354 1150.3079 -6435.5814 32.767229 0.69352945 - 70 277.83519 -5163.9758 -6281.7345 1117.7587 -6447.7033 39.627168 11.433603 - 80 267.51495 -5206.4046 -6282.644 1076.2394 -6456.6369 31.611883 6.3554178 - 90 278.15579 -5245.3824 -6364.431 1119.0485 -6499.8063 28.849773 0.36941576 -SHAKE stats (type/ave/delta) on step 100 - 4 1.11098 8.97155e-05 - 6 0.996996 1.00568e-05 - 8 1.08 6.02345e-06 - 10 1.111 1.84253e-05 - 12 1.08 7.2713e-06 - 14 0.959996 0 - 18 0.957198 3.36079e-05 - 31 104.52 0.0030599 - 100 260.10613 -5292.6885 -6339.1215 1046.433 -6471.6734 25.362042 0.21987323 -colvars: Saving collective variables state to "out.colvars.state". -Loop time of 0.614168 on 4 procs for 100 steps with 2004 atoms - -Performance: 28.136 ns/day, 0.853 hours/ns, 162.822 timesteps/s -98.9% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.40413 | 0.41468 | 0.42573 | 1.4 | 67.52 -Bond | 0.00056815 | 0.0011595 | 0.0017791 | 1.6 | 0.19 -Kspace | 0.056367 | 0.066512 | 0.076213 | 3.3 | 10.83 -Neigh | 0.095025 | 0.09507 | 0.095124 | 0.0 | 15.48 -Comm | 0.015385 | 0.015831 | 0.01623 | 0.2 | 2.58 -Output | 0.00026512 | 0.00034493 | 0.00057554 | 0.0 | 0.06 -Modify | 0.01938 | 0.019431 | 0.019474 | 0.0 | 3.16 -Other | | 0.001141 | | | 0.19 - -Nlocal: 501 ave 513 max 489 min -Histogram: 1 0 0 0 1 1 0 0 0 1 -Nghost: 6563.25 ave 6596 max 6519 min -Histogram: 1 0 1 0 0 0 0 0 0 2 -Neighs: 177059 ave 181742 max 172942 min -Histogram: 1 0 1 0 0 0 1 0 0 1 - -Total # of neighbors = 708237 -Ave neighs/atom = 353.412 -Ave special neighs/atom = 2.34032 -Neighbor list builds = 12 -Dangerous builds = 2 - -run 100 -PPPM initialization ... - using 12-bit tables for long-range coulomb (src/kspace.cpp:321) - G vector (1/distance) = 0.268725 - grid = 15 15 15 - stencil order = 5 - estimated absolute RMS force accuracy = 0.0228209 - estimated relative force accuracy = 6.87243e-05 - using double precision FFTs - 3d grid and FFT values/proc = 4312 960 -colvars: Re-initialized atom group one:0/0. 4 atoms: total mass = 15.035. -colvars: Re-initialized atom group one:0/1. 1 atoms: total mass = 12.011. -colvars: Re-initialized atom group two:0/0. 4 atoms: total mass = 15.035. -colvars: Re-initialized atom group two:0/1. 1 atoms: total mass = 12.011. -SHAKE stats (type/ave/delta) on step 100 - 4 1.11098 8.97155e-05 - 6 0.996996 1.00568e-05 - 8 1.08 6.02345e-06 - 10 1.111 1.84253e-05 - 12 1.08 7.2713e-06 - 14 0.959996 0 - 18 0.957198 3.36079e-05 - 31 104.52 0.0030599 -Per MPI rank memory allocation (min/avg/max) = 15.66 | 15.86 | 16.06 Mbytes -Step Temp TotEng PotEng KinEng E_pair E_bond f_2 - 100 260.10613 -5292.6885 -6339.1215 1046.433 -6471.6734 25.362042 0.21987323 - 110 266.26438 -5341.1991 -6412.4073 1071.2082 -6552.7551 33.573173 1.9229657 - 120 262.66604 -5386.2387 -6442.9704 1056.7317 -6587.5483 29.859587 2.7124812 - 130 252.83379 -5422.5401 -6439.7157 1017.1756 -6580.4703 25.979343 1.2031592 - 140 253.85111 -5452.1838 -6473.4521 1021.2684 -6609.4826 26.071651 0.30585517 - 150 261.31816 -5490.4726 -6541.7817 1051.3091 -6646.6075 16.258823 6.9051008 - 160 255.7352 -5521.5941 -6550.4423 1028.8483 -6658.1373 19.717399 12.339679 - 170 253.42527 -5540.0941 -6559.6493 1019.5552 -6656.6677 23.293812 10.290217 - 180 248.51161 -5550.3253 -6550.1124 999.78704 -6661.4235 26.200127 3.4336037 - 190 250.80862 -5555.2553 -6564.2834 1009.0282 -6666.1638 25.53634 3.3494287 -SHAKE stats (type/ave/delta) on step 200 - 4 1.111 1.81266e-06 - 6 0.997 7.79424e-07 - 8 1.08 1.08903e-06 - 10 1.111 2.96503e-07 - 12 1.08 4.69038e-07 - 14 0.960001 0 - 18 0.957201 3.76471e-06 - 31 104.52 0.000411055 - 200 251.50475 -5557.4251 -6569.2539 1011.8288 -6674.0845 24.804905 7.1387572 -colvars: Saving collective variables state to "out.colvars.state". -Loop time of 0.569733 on 4 procs for 100 steps with 2004 atoms - -Performance: 30.330 ns/day, 0.791 hours/ns, 175.521 timesteps/s -98.9% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.40512 | 0.41306 | 0.42363 | 1.3 | 72.50 -Bond | 0.00061107 | 0.001151 | 0.0017512 | 1.4 | 0.20 -Kspace | 0.054393 | 0.063988 | 0.07198 | 3.0 | 11.23 -Neigh | 0.056063 | 0.056079 | 0.05609 | 0.0 | 9.84 -Comm | 0.013584 | 0.014145 | 0.014649 | 0.3 | 2.48 -Output | 0.00026965 | 0.00042897 | 0.00090265 | 0.0 | 0.08 -Modify | 0.019253 | 0.019257 | 0.01926 | 0.0 | 3.38 -Other | | 0.001623 | | | 0.28 - -Nlocal: 501 ave 513 max 481 min -Histogram: 1 0 0 0 0 0 1 0 1 1 -Nghost: 6556.5 ave 6608 max 6514 min -Histogram: 2 0 0 0 0 0 0 1 0 1 -Neighs: 177021 ave 182259 max 172089 min -Histogram: 2 0 0 0 0 0 0 0 1 1 - -Total # of neighbors = 708083 -Ave neighs/atom = 353.335 -Ave special neighs/atom = 2.34032 -Neighbor list builds = 7 -Dangerous builds = 0 - -fix 2 all colvars peptide.colvars input out.colvars.state output out2 -colvars: Resetting the Collective Variables module. - -run 100 -PPPM initialization ... - using 12-bit tables for long-range coulomb (src/kspace.cpp:321) - G vector (1/distance) = 0.268725 - grid = 15 15 15 - stencil order = 5 - estimated absolute RMS force accuracy = 0.0228209 - estimated relative force accuracy = 6.87243e-05 - using double precision FFTs - 3d grid and FFT values/proc = 4312 960 -colvars: Creating proxy instance -colvars: ---------------------------------------------------------------------- -colvars: Initializing the collective variables module, version 2018-11-16. -colvars: Please cite Fiorin et al, Mol Phys 2013: -colvars: https://doi.org/10.1080/00268976.2013.813594 -colvars: in any publication based on this calculation. -colvars: SMP parallelism is available. -colvars: Using LAMMPS interface, version 2018-08-29. -colvars: ---------------------------------------------------------------------- -colvars: Reading new configuration from file "peptide.colvars": -colvars: # smp = on [default] -colvars: # colvarsTrajFrequency = 1 -colvars: # colvarsRestartFrequency = 1000 -colvars: # scriptedColvarForces = off [default] -colvars: # scriptingAfterBiases = off [default] -colvars: ---------------------------------------------------------------------- -colvars: Initializing a new collective variable. -colvars: # name = "one" -colvars: Initializing a new "distance" component. -colvars: # name = "" [default] -colvars: # componentCoeff = 1 [default] -colvars: # componentExp = 1 [default] -colvars: # period = 0 [default] -colvars: # wrapAround = 0 [default] -colvars: # forceNoPBC = off [default] -colvars: # scalable = on [default] -colvars: Initializing atom group "group1". -colvars: # name = "" [default] -colvars: # centerReference = off [default] -colvars: # rotateReference = off [default] -colvars: # atomsOfGroup = "" [default] -colvars: # indexGroup = "" [default] -colvars: # psfSegID = [default] -colvars: # atomsFile = "" [default] -colvars: # dummyAtom = ( 0 , 0 , 0 ) [default] -colvars: # enableForces = on [default] -colvars: # enableFitGradients = on [default] -colvars: # printAtomIDs = off [default] -colvars: Atom group "group1" defined, 4 atoms initialized: total mass = 4, total charge = 0. -colvars: Initializing atom group "group2". -colvars: # name = "" [default] -colvars: # centerReference = off [default] -colvars: # rotateReference = off [default] -colvars: # atomsOfGroup = "" [default] -colvars: # indexGroup = "" [default] -colvars: # psfSegID = [default] -colvars: # atomsFile = "" [default] -colvars: # dummyAtom = ( 0 , 0 , 0 ) [default] -colvars: # enableForces = on [default] -colvars: # enableFitGradients = on [default] -colvars: # printAtomIDs = off [default] -colvars: Atom group "group2" defined, 1 atoms initialized: total mass = 1, total charge = 0. -colvars: # oneSiteSystemForce = off [default] -colvars: # oneSiteTotalForce = off [default] -colvars: All components initialized. -colvars: # timeStepFactor = 1 [default] -colvars: # width = 1 [default] -colvars: # lowerBoundary = 0 [default] -colvars: # upperBoundary = 0 [default] -colvars: # expandBoundaries = off [default] -colvars: # extendedLagrangian = off [default] -colvars: # outputValue = on [default] -colvars: # outputVelocity = off [default] -colvars: # outputTotalForce = off [default] -colvars: # outputAppliedForce = off [default] -colvars: # subtractAppliedForce = off [default] -colvars: # runAve = off [default] -colvars: # corrFunc = off [default] -colvars: ---------------------------------------------------------------------- -colvars: Initializing a new collective variable. -colvars: # name = "two" -colvars: Initializing a new "distance" component. -colvars: # name = "" [default] -colvars: # componentCoeff = 1 [default] -colvars: # componentExp = 1 [default] -colvars: # period = 0 [default] -colvars: # wrapAround = 0 [default] -colvars: # forceNoPBC = off [default] -colvars: # scalable = on [default] -colvars: Initializing atom group "group1". -colvars: # name = "" [default] -colvars: # centerReference = off [default] -colvars: # rotateReference = off [default] -colvars: # atomsOfGroup = "" [default] -colvars: # indexGroup = "" [default] -colvars: # psfSegID = [default] -colvars: # atomsFile = "" [default] -colvars: # dummyAtom = ( 0 , 0 , 0 ) [default] -colvars: # enableForces = on [default] -colvars: # enableFitGradients = on [default] -colvars: # printAtomIDs = off [default] -colvars: Atom group "group1" defined, 4 atoms initialized: total mass = 4, total charge = 0. -colvars: Initializing atom group "group2". -colvars: # name = "" [default] -colvars: # centerReference = off [default] -colvars: # rotateReference = off [default] -colvars: # atomsOfGroup = "" [default] -colvars: # indexGroup = "" [default] -colvars: # psfSegID = [default] -colvars: # atomsFile = "" [default] -colvars: # dummyAtom = ( 0 , 0 , 0 ) [default] -colvars: # enableForces = on [default] -colvars: # enableFitGradients = on [default] -colvars: # printAtomIDs = off [default] -colvars: Atom group "group2" defined, 1 atoms initialized: total mass = 1, total charge = 0. -colvars: # oneSiteSystemForce = off [default] -colvars: # oneSiteTotalForce = off [default] -colvars: All components initialized. -colvars: # timeStepFactor = 1 [default] -colvars: # width = 1 [default] -colvars: # lowerBoundary = 0 [default] -colvars: # upperBoundary = 0 [default] -colvars: # expandBoundaries = off [default] -colvars: # extendedLagrangian = off [default] -colvars: # outputValue = on [default] -colvars: # outputVelocity = off [default] -colvars: # outputTotalForce = off [default] -colvars: # outputAppliedForce = off [default] -colvars: # subtractAppliedForce = off [default] -colvars: # runAve = off [default] -colvars: # corrFunc = off [default] -colvars: ---------------------------------------------------------------------- -colvars: Collective variables initialized, 2 in total. -colvars: ---------------------------------------------------------------------- -colvars: Initializing a new "harmonic" instance. -colvars: # name = "h_pot" -colvars: # colvars = { one, two } -colvars: # outputEnergy = off [default] -colvars: # timeStepFactor = 1 [default] -colvars: # writeTISamples = off [default] -colvars: # writeTIPMF = off [default] -colvars: # centers = { 10, 10 } -colvars: # targetCenters = { 10, 10 } [default] -colvars: # outputCenters = off [default] -colvars: # forceConstant = 100 -colvars: # targetForceConstant = -1 [default] -colvars: ---------------------------------------------------------------------- -colvars: Collective variables biases initialized, 1 in total. -colvars: ---------------------------------------------------------------------- -colvars: Collective variables module (re)initialized. -colvars: ---------------------------------------------------------------------- -colvars: Re-initialized atom group one:0/0. 4 atoms: total mass = 4. -colvars: Re-initialized atom group one:0/1. 1 atoms: total mass = 1. -colvars: Re-initialized atom group two:0/0. 4 atoms: total mass = 4. -colvars: Re-initialized atom group two:0/1. 1 atoms: total mass = 1. -colvars: ---------------------------------------------------------------------- -colvars: Restarting from file "out.colvars.state". -colvars: Restarting collective variable "one" from value: 10.0128 -colvars: Restarting collective variable "two" from value: 9.62236 -colvars: ---------------------------------------------------------------------- -colvars: The restart output state file will be "rest.colvars.state". -colvars: The final output state file will be "out2.colvars.state". -colvars: Writing to colvar trajectory file "out2.colvars.traj". -colvars: Setting initial step number from LAMMPS: 200 -colvars: Re-initialized atom group one:0/0. 4 atoms: total mass = 15.035. -colvars: Re-initialized atom group one:0/1. 1 atoms: total mass = 12.011. -colvars: Re-initialized atom group two:0/0. 4 atoms: total mass = 15.035. -colvars: Re-initialized atom group two:0/1. 1 atoms: total mass = 12.011. -colvars: Performing analysis. -SHAKE stats (type/ave/delta) on step 200 - 4 1.111 1.81266e-06 - 6 0.997 7.79424e-07 - 8 1.08 1.08903e-06 - 10 1.111 2.96503e-07 - 12 1.08 4.69038e-07 - 14 0.960001 0 - 18 0.957201 3.76471e-06 - 31 104.52 0.000411055 -Per MPI rank memory allocation (min/avg/max) = 15.66 | 15.86 | 16.06 Mbytes -Step Temp TotEng PotEng KinEng E_pair E_bond f_2 - 200 251.50475 -5557.4251 -6569.2539 1011.8288 -6674.0845 24.804905 7.1387572 - 210 253.15304 -5538.5615 -6557.0215 1018.46 -6672.0498 37.676621 0.61219486 - 220 245.19621 -5522.5189 -6508.9678 986.44888 -6628.1898 36.657688 0.048643368 - 230 258.69885 -5495.7276 -6536.4989 1040.7713 -6658.2887 34.857911 0.22092541 - 240 260.79635 -5469.8677 -6519.0775 1049.2098 -6624.18 31.576952 3.7574818 - 250 269.07527 -5438.3947 -6520.9115 1082.5167 -6616.4384 25.447674 8.6600013 - 260 266.0105 -5397.3486 -6467.5354 1070.1868 -6580.2898 26.871917 8.3323096 - 270 272.81314 -5350.8819 -6448.4364 1097.5545 -6563.823 23.114195 10.973131 - 280 279.42263 -5307.9799 -6432.125 1124.1452 -6557.3367 33.644027 8.5490488 - 290 286.8517 -5260.8409 -6414.874 1154.0331 -6515.6797 28.574839 5.9100135 -SHAKE stats (type/ave/delta) on step 300 - 4 1.111 1.79792e-05 - 6 0.997005 1.02512e-05 - 8 1.08 1.85102e-05 - 10 1.111 9.98838e-06 - 12 1.08 8.84113e-06 - 14 0.960008 0 - 18 0.957203 1.8445e-05 - 31 104.52 0.00168382 - 300 291.52794 -5216.2881 -6389.1342 1172.846 -6503.1276 27.889153 2.248246 -colvars: Saving collective variables state to "out2.colvars.state". -Loop time of 0.584942 on 4 procs for 100 steps with 2004 atoms - -Performance: 29.541 ns/day, 0.812 hours/ns, 170.957 timesteps/s -99.0% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.41044 | 0.41882 | 0.42773 | 1.1 | 71.60 -Bond | 0.00056911 | 0.0011486 | 0.0018017 | 1.4 | 0.20 -Kspace | 0.056211 | 0.064277 | 0.072168 | 2.7 | 10.99 -Neigh | 0.064606 | 0.064613 | 0.064617 | 0.0 | 11.05 -Comm | 0.013311 | 0.013966 | 0.015175 | 0.6 | 2.39 -Output | 0.00027871 | 0.00051689 | 0.0012221 | 0.0 | 0.09 -Modify | 0.019776 | 0.0199 | 0.020015 | 0.1 | 3.40 -Other | | 0.001705 | | | 0.29 - -Nlocal: 501 ave 513 max 472 min -Histogram: 1 0 0 0 0 0 0 0 0 3 -Nghost: 6612.75 ave 6681 max 6561 min -Histogram: 1 1 0 0 0 1 0 0 0 1 -Neighs: 177038 ave 180136 max 170218 min -Histogram: 1 0 0 0 0 0 0 1 0 2 - -Total # of neighbors = 708152 -Ave neighs/atom = 353.369 -Ave special neighs/atom = 2.34032 -Neighbor list builds = 8 -Dangerous builds = 0 - -colvars: Resetting the Collective Variables module. - -Please see the log.cite file for references relevant to this simulation - -Total wall time: 0:00:01 diff --git a/examples/PACKAGES/colvars/log.27Nov18.peptide-colvars2.g++.1 b/examples/PACKAGES/colvars/log.27Nov18.peptide-colvars2.g++.1 deleted file mode 100644 index df7aca475f..0000000000 --- a/examples/PACKAGES/colvars/log.27Nov18.peptide-colvars2.g++.1 +++ /dev/null @@ -1,260 +0,0 @@ -LAMMPS (27 Nov 2018) - using 1 OpenMP thread(s) per MPI task -# Solvated 5-mer peptide - -units real -atom_style full - -pair_style lj/charmm/coul/long 8.0 10.0 10.0 -bond_style harmonic -angle_style charmm -dihedral_style charmm -improper_style harmonic -kspace_style pppm 0.0001 - -read_data data.peptide - orthogonal box = (36.8402 41.0137 29.7681) to (64.2116 68.3851 57.1395) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 2004 atoms - reading velocities ... - 2004 velocities - scanning bonds ... - 3 = max bonds/atom - scanning angles ... - 6 = max angles/atom - scanning dihedrals ... - 14 = max dihedrals/atom - scanning impropers ... - 1 = max impropers/atom - reading bonds ... - 1365 bonds - reading angles ... - 786 angles - reading dihedrals ... - 207 dihedrals - reading impropers ... - 12 impropers - 4 = max # of 1-2 neighbors - 7 = max # of 1-3 neighbors - 14 = max # of 1-4 neighbors - 18 = max # of special neighbors - -neighbor 2.0 bin -neigh_modify delay 5 - -timestep 2.0 - -group peptide type <= 12 -84 atoms in group peptide -group one id 2 4 5 6 -4 atoms in group one -group two id 80 82 83 84 -4 atoms in group two -group ref id 37 -1 atoms in group ref -group colvar union one two ref -9 atoms in group colvar - -fix 1 all nvt temp 275.0 275.0 100.0 tchain 1 - -shell "rm -f peptide2.colvars.*" -fix 2 all colvars peptide.colvars2 output peptide2 - -fix 4 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31 - 19 = # of size 2 clusters - 6 = # of size 3 clusters - 3 = # of size 4 clusters - 640 = # of frozen angles - -#dump 1 colvar custom 1 dump.colvar2.lammpstrj id xu yu zu fx fy fz -#dump_modify 1 sort id - -thermo_style custom step temp etotal pe ke epair ebond f_2 -thermo 10 - - -run 100 -PPPM initialization ... - using 12-bit tables for long-range coulomb (src/kspace.cpp:321) - G vector (1/distance) = 0.268725 - grid = 15 15 15 - stencil order = 5 - estimated absolute RMS force accuracy = 0.0228209 - estimated relative force accuracy = 6.87243e-05 - using double precision FFTs - 3d grid and FFT values/proc = 10648 3375 -Neighbor list info ... - update every 1 steps, delay 5 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 12 - ghost atom cutoff = 12 - binsize = 6, bins = 5 5 5 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair lj/charmm/coul/long, perpetual - attributes: half, newton on - pair build: half/bin/newton - stencil: half/bin/3d/newton - bin: standard -colvars: Creating proxy instance -colvars: ---------------------------------------------------------------------- -colvars: Initializing the collective variables module, version 2018-11-16. -colvars: Please cite Fiorin et al, Mol Phys 2013: -colvars: https://doi.org/10.1080/00268976.2013.813594 -colvars: in any publication based on this calculation. -colvars: SMP parallelism is available. -colvars: Using LAMMPS interface, version 2018-08-29. -colvars: ---------------------------------------------------------------------- -colvars: Reading new configuration from file "peptide.colvars2": -colvars: # smp = on [default] -colvars: # colvarsTrajFrequency = 1 -colvars: # colvarsRestartFrequency = 1000 -colvars: # scriptedColvarForces = off [default] -colvars: # scriptingAfterBiases = off [default] -colvars: ---------------------------------------------------------------------- -colvars: Initializing a new collective variable. -colvars: # name = "one" -colvars: Initializing a new "distance" component. -colvars: # name = "" [default] -colvars: # componentCoeff = 1 [default] -colvars: # componentExp = 1 [default] -colvars: # period = 0 [default] -colvars: # wrapAround = 0 [default] -colvars: # forceNoPBC = off [default] -colvars: # scalable = on [default] -colvars: Initializing atom group "group1". -colvars: # name = "" [default] -colvars: # centerReference = off [default] -colvars: # rotateReference = off [default] -colvars: # atomsOfGroup = "" [default] -colvars: # indexGroup = "" [default] -colvars: # psfSegID = [default] -colvars: # atomsFile = "" [default] -colvars: # dummyAtom = ( 0 , 0 , 0 ) [default] -colvars: # enableForces = on [default] -colvars: # enableFitGradients = on [default] -colvars: # printAtomIDs = off [default] -colvars: Atom group "group1" defined, 4 atoms initialized: total mass = 4, total charge = 0. -colvars: Initializing atom group "group2". -colvars: # name = "" [default] -colvars: # centerReference = off [default] -colvars: # rotateReference = off [default] -colvars: # atomsOfGroup = "" [default] -colvars: # indexGroup = "" [default] -colvars: # psfSegID = [default] -colvars: # atomsFile = "" [default] -colvars: # dummyAtom = ( 0 , 0 , 0 ) [default] -colvars: # enableForces = on [default] -colvars: # enableFitGradients = on [default] -colvars: # printAtomIDs = off [default] -colvars: Atom group "group2" defined, 4 atoms initialized: total mass = 4, total charge = 0. -colvars: # oneSiteSystemForce = off [default] -colvars: # oneSiteTotalForce = off [default] -colvars: All components initialized. -colvars: # timeStepFactor = 1 [default] -colvars: # width = 1 [default] -colvars: # lowerBoundary = 0 [default] -colvars: # upperBoundary = 0 [default] -colvars: # expandBoundaries = off [default] -colvars: # extendedLagrangian = off [default] -colvars: # outputValue = on [default] -colvars: # outputVelocity = off [default] -colvars: # outputTotalForce = off [default] -colvars: # outputAppliedForce = off [default] -colvars: # subtractAppliedForce = off [default] -colvars: # runAve = off [default] -colvars: # corrFunc = off [default] -colvars: ---------------------------------------------------------------------- -colvars: Collective variables initialized, 1 in total. -colvars: ---------------------------------------------------------------------- -colvars: Initializing a new "harmonic" instance. -colvars: # name = "h_pot" -colvars: # colvars = { one } -colvars: # outputEnergy = off [default] -colvars: # timeStepFactor = 1 [default] -colvars: # writeTISamples = off [default] -colvars: # writeTIPMF = off [default] -colvars: # centers = { 10 } -colvars: # targetCenters = { 10 } [default] -colvars: # outputCenters = off [default] -colvars: # forceConstant = 100 -colvars: # targetForceConstant = -1 [default] -colvars: ---------------------------------------------------------------------- -colvars: Collective variables biases initialized, 1 in total. -colvars: ---------------------------------------------------------------------- -colvars: Collective variables module (re)initialized. -colvars: ---------------------------------------------------------------------- -colvars: Re-initialized atom group one:0/0. 4 atoms: total mass = 4. -colvars: Re-initialized atom group one:0/1. 4 atoms: total mass = 4. -colvars: The restart output state file will be "rest.colvars.state". -colvars: The final output state file will be "peptide2.colvars.state". -colvars: Writing to colvar trajectory file "peptide2.colvars.traj". -colvars: Re-initialized atom group one:0/0. 4 atoms: total mass = 15.035. -colvars: Re-initialized atom group one:0/1. 4 atoms: total mass = 15.035. -colvars: Performing analysis. -SHAKE stats (type/ave/delta) on step 0 - 4 1.111 1.44264e-05 - 6 0.996998 7.26967e-06 - 8 1.08 1.32536e-05 - 10 1.111 1.22749e-05 - 12 1.08 1.11767e-05 - 14 0.96 0 - 18 0.957206 4.37979e-05 - 31 104.519 0.00396029 -Per MPI rank memory allocation (min/avg/max) = 18.7 | 18.7 | 18.7 Mbytes -Step Temp TotEng PotEng KinEng E_pair E_bond f_2 - 0 282.10052 -5237.458 -6372.3766 1134.9186 -6442.768 16.557152 273.74323 - 10 333.47919 -4982.3968 -6324.0169 1341.6201 -6400.4223 21.367762 12.393263 - 20 309.56902 -4999.4978 -6244.9249 1245.4271 -6401.6981 43.59542 13.004314 - 30 316.9763 -5025.5662 -6300.7935 1275.2273 -6422.5375 27.323196 6.7589585 - 40 297.55779 -5088.2204 -6285.3252 1197.1047 -6395.375 13.6769 25.625024 - 50 296.79994 -5117.2966 -6311.3525 1194.0558 -6451.8309 30.631241 5.3320863 - 60 281.72778 -5188.4969 -6321.9159 1133.419 -6427.8856 26.287723 20.574037 - 70 277.26053 -5224.8434 -6340.2902 1115.4468 -6447.8521 27.742893 0.69420283 - 80 268.01484 -5281.8509 -6360.1014 1078.2505 -6496.6086 20.300754 5.2607186 - 90 270.43472 -5334.0835 -6422.0694 1087.9859 -6563.2511 39.846095 1.1832272 -SHAKE stats (type/ave/delta) on step 100 - 4 1.11096 0.000191462 - 6 0.996989 3.55508e-05 - 8 1.08 9.0997e-06 - 10 1.111 1.58544e-05 - 12 1.08 5.80604e-06 - 14 0.959997 0 - 18 0.957198 2.92445e-05 - 31 104.52 0.00239923 - 100 260.35636 -5387.2284 -6434.6681 1047.4397 -6534.1956 20.246866 0.075048487 -colvars: Saving collective variables state to "peptide2.colvars.state". -Loop time of 2.25958 on 1 procs for 100 steps with 2004 atoms - -Performance: 7.647 ns/day, 3.138 hours/ns, 44.256 timesteps/s -99.8% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 1.6373 | 1.6373 | 1.6373 | 0.0 | 72.46 -Bond | 0.0031531 | 0.0031531 | 0.0031531 | 0.0 | 0.14 -Kspace | 0.17439 | 0.17439 | 0.17439 | 0.0 | 7.72 -Neigh | 0.40442 | 0.40442 | 0.40442 | 0.0 | 17.90 -Comm | 0.014091 | 0.014091 | 0.014091 | 0.0 | 0.62 -Output | 0.00027752 | 0.00027752 | 0.00027752 | 0.0 | 0.01 -Modify | 0.024481 | 0.024481 | 0.024481 | 0.0 | 1.08 -Other | | 0.001465 | | | 0.06 - -Nlocal: 2004 ave 2004 max 2004 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 11143 ave 11143 max 11143 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 708234 ave 708234 max 708234 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 708234 -Ave neighs/atom = 353.41 -Ave special neighs/atom = 2.34032 -Neighbor list builds = 13 -Dangerous builds = 1 -colvars: Resetting the Collective Variables module. - -Please see the log.cite file for references relevant to this simulation - -Total wall time: 0:00:02 diff --git a/examples/PACKAGES/colvars/log.27Nov18.peptide-colvars2.g++.4 b/examples/PACKAGES/colvars/log.27Nov18.peptide-colvars2.g++.4 deleted file mode 100644 index b1916fda17..0000000000 --- a/examples/PACKAGES/colvars/log.27Nov18.peptide-colvars2.g++.4 +++ /dev/null @@ -1,260 +0,0 @@ -LAMMPS (27 Nov 2018) - using 1 OpenMP thread(s) per MPI task -# Solvated 5-mer peptide - -units real -atom_style full - -pair_style lj/charmm/coul/long 8.0 10.0 10.0 -bond_style harmonic -angle_style charmm -dihedral_style charmm -improper_style harmonic -kspace_style pppm 0.0001 - -read_data data.peptide - orthogonal box = (36.8402 41.0137 29.7681) to (64.2116 68.3851 57.1395) - 1 by 2 by 2 MPI processor grid - reading atoms ... - 2004 atoms - reading velocities ... - 2004 velocities - scanning bonds ... - 3 = max bonds/atom - scanning angles ... - 6 = max angles/atom - scanning dihedrals ... - 14 = max dihedrals/atom - scanning impropers ... - 1 = max impropers/atom - reading bonds ... - 1365 bonds - reading angles ... - 786 angles - reading dihedrals ... - 207 dihedrals - reading impropers ... - 12 impropers - 4 = max # of 1-2 neighbors - 7 = max # of 1-3 neighbors - 14 = max # of 1-4 neighbors - 18 = max # of special neighbors - -neighbor 2.0 bin -neigh_modify delay 5 - -timestep 2.0 - -group peptide type <= 12 -84 atoms in group peptide -group one id 2 4 5 6 -4 atoms in group one -group two id 80 82 83 84 -4 atoms in group two -group ref id 37 -1 atoms in group ref -group colvar union one two ref -9 atoms in group colvar - -fix 1 all nvt temp 275.0 275.0 100.0 tchain 1 - -shell "rm -f peptide2.colvars.*" -fix 2 all colvars peptide.colvars2 output peptide2 - -fix 4 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31 - 19 = # of size 2 clusters - 6 = # of size 3 clusters - 3 = # of size 4 clusters - 640 = # of frozen angles - -#dump 1 colvar custom 1 dump.colvar2.lammpstrj id xu yu zu fx fy fz -#dump_modify 1 sort id - -thermo_style custom step temp etotal pe ke epair ebond f_2 -thermo 10 - - -run 100 -PPPM initialization ... - using 12-bit tables for long-range coulomb (src/kspace.cpp:321) - G vector (1/distance) = 0.268725 - grid = 15 15 15 - stencil order = 5 - estimated absolute RMS force accuracy = 0.0228209 - estimated relative force accuracy = 6.87243e-05 - using double precision FFTs - 3d grid and FFT values/proc = 4312 960 -Neighbor list info ... - update every 1 steps, delay 5 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 12 - ghost atom cutoff = 12 - binsize = 6, bins = 5 5 5 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair lj/charmm/coul/long, perpetual - attributes: half, newton on - pair build: half/bin/newton - stencil: half/bin/3d/newton - bin: standard -colvars: Creating proxy instance -colvars: ---------------------------------------------------------------------- -colvars: Initializing the collective variables module, version 2018-11-16. -colvars: Please cite Fiorin et al, Mol Phys 2013: -colvars: https://doi.org/10.1080/00268976.2013.813594 -colvars: in any publication based on this calculation. -colvars: SMP parallelism is available. -colvars: Using LAMMPS interface, version 2018-08-29. -colvars: ---------------------------------------------------------------------- -colvars: Reading new configuration from file "peptide.colvars2": -colvars: # smp = on [default] -colvars: # colvarsTrajFrequency = 1 -colvars: # colvarsRestartFrequency = 1000 -colvars: # scriptedColvarForces = off [default] -colvars: # scriptingAfterBiases = off [default] -colvars: ---------------------------------------------------------------------- -colvars: Initializing a new collective variable. -colvars: # name = "one" -colvars: Initializing a new "distance" component. -colvars: # name = "" [default] -colvars: # componentCoeff = 1 [default] -colvars: # componentExp = 1 [default] -colvars: # period = 0 [default] -colvars: # wrapAround = 0 [default] -colvars: # forceNoPBC = off [default] -colvars: # scalable = on [default] -colvars: Initializing atom group "group1". -colvars: # name = "" [default] -colvars: # centerReference = off [default] -colvars: # rotateReference = off [default] -colvars: # atomsOfGroup = "" [default] -colvars: # indexGroup = "" [default] -colvars: # psfSegID = [default] -colvars: # atomsFile = "" [default] -colvars: # dummyAtom = ( 0 , 0 , 0 ) [default] -colvars: # enableForces = on [default] -colvars: # enableFitGradients = on [default] -colvars: # printAtomIDs = off [default] -colvars: Atom group "group1" defined, 4 atoms initialized: total mass = 4, total charge = 0. -colvars: Initializing atom group "group2". -colvars: # name = "" [default] -colvars: # centerReference = off [default] -colvars: # rotateReference = off [default] -colvars: # atomsOfGroup = "" [default] -colvars: # indexGroup = "" [default] -colvars: # psfSegID = [default] -colvars: # atomsFile = "" [default] -colvars: # dummyAtom = ( 0 , 0 , 0 ) [default] -colvars: # enableForces = on [default] -colvars: # enableFitGradients = on [default] -colvars: # printAtomIDs = off [default] -colvars: Atom group "group2" defined, 4 atoms initialized: total mass = 4, total charge = 0. -colvars: # oneSiteSystemForce = off [default] -colvars: # oneSiteTotalForce = off [default] -colvars: All components initialized. -colvars: # timeStepFactor = 1 [default] -colvars: # width = 1 [default] -colvars: # lowerBoundary = 0 [default] -colvars: # upperBoundary = 0 [default] -colvars: # expandBoundaries = off [default] -colvars: # extendedLagrangian = off [default] -colvars: # outputValue = on [default] -colvars: # outputVelocity = off [default] -colvars: # outputTotalForce = off [default] -colvars: # outputAppliedForce = off [default] -colvars: # subtractAppliedForce = off [default] -colvars: # runAve = off [default] -colvars: # corrFunc = off [default] -colvars: ---------------------------------------------------------------------- -colvars: Collective variables initialized, 1 in total. -colvars: ---------------------------------------------------------------------- -colvars: Initializing a new "harmonic" instance. -colvars: # name = "h_pot" -colvars: # colvars = { one } -colvars: # outputEnergy = off [default] -colvars: # timeStepFactor = 1 [default] -colvars: # writeTISamples = off [default] -colvars: # writeTIPMF = off [default] -colvars: # centers = { 10 } -colvars: # targetCenters = { 10 } [default] -colvars: # outputCenters = off [default] -colvars: # forceConstant = 100 -colvars: # targetForceConstant = -1 [default] -colvars: ---------------------------------------------------------------------- -colvars: Collective variables biases initialized, 1 in total. -colvars: ---------------------------------------------------------------------- -colvars: Collective variables module (re)initialized. -colvars: ---------------------------------------------------------------------- -colvars: Re-initialized atom group one:0/0. 4 atoms: total mass = 4. -colvars: Re-initialized atom group one:0/1. 4 atoms: total mass = 4. -colvars: The restart output state file will be "rest.colvars.state". -colvars: The final output state file will be "peptide2.colvars.state". -colvars: Writing to colvar trajectory file "peptide2.colvars.traj". -colvars: Re-initialized atom group one:0/0. 4 atoms: total mass = 15.035. -colvars: Re-initialized atom group one:0/1. 4 atoms: total mass = 15.035. -colvars: Performing analysis. -SHAKE stats (type/ave/delta) on step 0 - 4 1.111 1.44264e-05 - 6 0.996998 7.26967e-06 - 8 1.08 1.32536e-05 - 10 1.111 1.22749e-05 - 12 1.08 1.11767e-05 - 14 0.96 0 - 18 0.957206 4.37979e-05 - 31 104.519 0.00396029 -Per MPI rank memory allocation (min/avg/max) = 15.65 | 15.86 | 16.05 Mbytes -Step Temp TotEng PotEng KinEng E_pair E_bond f_2 - 0 282.10052 -5237.458 -6372.3766 1134.9186 -6442.768 16.557152 273.74323 - 10 333.47919 -4982.3968 -6324.0169 1341.6201 -6400.4223 21.367762 12.393263 - 20 309.56902 -4999.4978 -6244.9249 1245.4271 -6401.6981 43.59542 13.004314 - 30 316.9763 -5025.5662 -6300.7935 1275.2273 -6422.5375 27.323196 6.7589585 - 40 297.55779 -5088.2204 -6285.3252 1197.1047 -6395.375 13.6769 25.625024 - 50 296.79994 -5117.2966 -6311.3525 1194.0558 -6451.8309 30.631241 5.3320863 - 60 281.72778 -5188.4969 -6321.9159 1133.419 -6427.8856 26.287723 20.574037 - 70 277.26053 -5224.8434 -6340.2902 1115.4468 -6447.8521 27.742893 0.69420283 - 80 268.01484 -5281.8509 -6360.1014 1078.2505 -6496.6086 20.300754 5.2607186 - 90 270.43472 -5334.0835 -6422.0694 1087.9859 -6563.2511 39.846095 1.1832272 -SHAKE stats (type/ave/delta) on step 100 - 4 1.11096 0.000191462 - 6 0.996989 3.55508e-05 - 8 1.08 9.0997e-06 - 10 1.111 1.58544e-05 - 12 1.08 5.80604e-06 - 14 0.959997 0 - 18 0.957198 2.92445e-05 - 31 104.52 0.00239923 - 100 260.35636 -5387.2284 -6434.6681 1047.4397 -6534.1956 20.246866 0.075048487 -colvars: Saving collective variables state to "peptide2.colvars.state". -Loop time of 0.629325 on 4 procs for 100 steps with 2004 atoms - -Performance: 27.458 ns/day, 0.874 hours/ns, 158.900 timesteps/s -99.3% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.4012 | 0.41532 | 0.42829 | 1.9 | 65.99 -Bond | 0.0005219 | 0.0011545 | 0.0018291 | 1.8 | 0.18 -Kspace | 0.059271 | 0.071301 | 0.084393 | 4.4 | 11.33 -Neigh | 0.10416 | 0.10419 | 0.10424 | 0.0 | 16.56 -Comm | 0.015643 | 0.016628 | 0.017256 | 0.5 | 2.64 -Output | 0.00025177 | 0.00033599 | 0.00058722 | 0.0 | 0.05 -Modify | 0.01912 | 0.019129 | 0.019141 | 0.0 | 3.04 -Other | | 0.001264 | | | 0.20 - -Nlocal: 501 ave 513 max 494 min -Histogram: 1 1 0 1 0 0 0 0 0 1 -Nghost: 6572.5 ave 6593 max 6548 min -Histogram: 1 0 1 0 0 0 0 0 0 2 -Neighs: 177058 ave 181778 max 174301 min -Histogram: 2 0 0 0 1 0 0 0 0 1 - -Total # of neighbors = 708234 -Ave neighs/atom = 353.41 -Ave special neighs/atom = 2.34032 -Neighbor list builds = 13 -Dangerous builds = 1 -colvars: Resetting the Collective Variables module. - -Please see the log.cite file for references relevant to this simulation - -Total wall time: 0:00:00 diff --git a/examples/PACKAGES/colvars/log.27Nov18.peptide-spring.g++.1 b/examples/PACKAGES/colvars/log.27Nov18.peptide-spring.g++.1 deleted file mode 100644 index a6801fe306..0000000000 --- a/examples/PACKAGES/colvars/log.27Nov18.peptide-spring.g++.1 +++ /dev/null @@ -1,163 +0,0 @@ -LAMMPS (27 Nov 2018) - using 1 OpenMP thread(s) per MPI task -# Solvated 5-mer peptide - -units real -atom_style full - -pair_style lj/charmm/coul/long 8.0 10.0 10.0 -bond_style harmonic -angle_style charmm -dihedral_style charmm -improper_style harmonic -kspace_style pppm 0.0001 - -read_data data.peptide - orthogonal box = (36.8402 41.0137 29.7681) to (64.2116 68.3851 57.1395) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 2004 atoms - reading velocities ... - 2004 velocities - scanning bonds ... - 3 = max bonds/atom - scanning angles ... - 6 = max angles/atom - scanning dihedrals ... - 14 = max dihedrals/atom - scanning impropers ... - 1 = max impropers/atom - reading bonds ... - 1365 bonds - reading angles ... - 786 angles - reading dihedrals ... - 207 dihedrals - reading impropers ... - 12 impropers - 4 = max # of 1-2 neighbors - 7 = max # of 1-3 neighbors - 14 = max # of 1-4 neighbors - 18 = max # of special neighbors - -neighbor 2.0 bin -neigh_modify delay 5 - -timestep 2.0 - -group peptide type <= 12 -84 atoms in group peptide -group one id 2 4 5 6 -4 atoms in group one -group two id 80 82 83 84 -4 atoms in group two -group ref id 37 -1 atoms in group ref -group colvar union one two ref -9 atoms in group colvar - -fix 1 all nvt temp 275.0 275.0 100.0 tchain 1 - -fix 3a one spring couple ref 100.0 0.0 0.0 0.0 10.0 -fix 3b two spring couple ref 100.0 0.0 0.0 0.0 10.0 - -fix 2a ref setforce 0.0 0.0 0.0 - -fix 4 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31 - 19 = # of size 2 clusters - 6 = # of size 3 clusters - 3 = # of size 4 clusters - 640 = # of frozen angles - -#dump 1 colvar custom 1 dump.spring.lammpstrj id xu yu zu fx fy fz -#dump_modify 1 sort id - -variable sp equal f_3a+f_3b - -thermo_style custom step temp etotal pe ke epair ebond v_sp -thermo 10 - - -run 100 -PPPM initialization ... - using 12-bit tables for long-range coulomb (src/kspace.cpp:321) - G vector (1/distance) = 0.268725 - grid = 15 15 15 - stencil order = 5 - estimated absolute RMS force accuracy = 0.0228209 - estimated relative force accuracy = 6.87243e-05 - using double precision FFTs - 3d grid and FFT values/proc = 10648 3375 -Neighbor list info ... - update every 1 steps, delay 5 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 12 - ghost atom cutoff = 12 - binsize = 6, bins = 5 5 5 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair lj/charmm/coul/long, perpetual - attributes: half, newton on - pair build: half/bin/newton - stencil: half/bin/3d/newton - bin: standard -SHAKE stats (type/ave/delta) on step 0 - 4 1.111 1.44264e-05 - 6 0.996998 7.26967e-06 - 8 1.08 1.32536e-05 - 10 1.111 1.22749e-05 - 12 1.08 1.11767e-05 - 14 0.96 0 - 18 0.957206 4.37979e-05 - 31 104.519 0.00396029 -Per MPI rank memory allocation (min/avg/max) = 18.7 | 18.7 | 18.7 Mbytes -Step Temp TotEng PotEng KinEng E_pair E_bond v_sp - 0 282.10052 -5237.458 -6372.3766 1134.9186 -6442.768 16.557152 292.14604 - 10 305.06149 -5058.8972 -6286.1901 1227.2929 -6413.1021 58.8499 103.38345 - 20 311.00516 -4999.0612 -6250.266 1251.2048 -6417.1021 47.695297 36.699695 - 30 314.22337 -4993.7012 -6257.8532 1264.152 -6421.9679 35.344144 10.563933 - 40 297.87491 -5020.8378 -6219.2184 1198.3805 -6389.8528 27.723133 3.8354517 - 50 304.02071 -5056.2576 -6279.3633 1223.1057 -6456.8214 55.459505 0.20678217 - 60 285.92576 -5104.0461 -6254.354 1150.3079 -6435.5814 32.767229 0.69352945 - 70 277.83519 -5163.9758 -6281.7345 1117.7587 -6447.7033 39.627168 11.433603 - 80 267.51495 -5206.4046 -6282.644 1076.2394 -6456.6369 31.611883 6.3554178 - 90 278.15579 -5245.3824 -6364.431 1119.0485 -6499.8063 28.849773 0.36941576 -SHAKE stats (type/ave/delta) on step 100 - 4 1.11098 8.97155e-05 - 6 0.996996 1.00568e-05 - 8 1.08 6.02345e-06 - 10 1.111 1.84253e-05 - 12 1.08 7.2713e-06 - 14 0.959996 0 - 18 0.957198 3.36079e-05 - 31 104.52 0.0030599 - 100 260.10613 -5292.6885 -6339.1215 1046.433 -6471.6734 25.362042 0.21987323 -Loop time of 2.21146 on 1 procs for 100 steps with 2004 atoms - -Performance: 7.814 ns/day, 3.071 hours/ns, 45.219 timesteps/s -99.9% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 1.6195 | 1.6195 | 1.6195 | 0.0 | 73.23 -Bond | 0.0033534 | 0.0033534 | 0.0033534 | 0.0 | 0.15 -Kspace | 0.17464 | 0.17464 | 0.17464 | 0.0 | 7.90 -Neigh | 0.37337 | 0.37337 | 0.37337 | 0.0 | 16.88 -Comm | 0.013891 | 0.013891 | 0.013891 | 0.0 | 0.63 -Output | 0.00037336 | 0.00037336 | 0.00037336 | 0.0 | 0.02 -Modify | 0.024753 | 0.024753 | 0.024753 | 0.0 | 1.12 -Other | | 0.001613 | | | 0.07 - -Nlocal: 2004 ave 2004 max 2004 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 11124 ave 11124 max 11124 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 708237 ave 708237 max 708237 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 708237 -Ave neighs/atom = 353.412 -Ave special neighs/atom = 2.34032 -Neighbor list builds = 12 -Dangerous builds = 2 -Total wall time: 0:00:02 diff --git a/examples/PACKAGES/colvars/log.27Nov18.peptide-spring.g++.4 b/examples/PACKAGES/colvars/log.27Nov18.peptide-spring.g++.4 deleted file mode 100644 index 025c371640..0000000000 --- a/examples/PACKAGES/colvars/log.27Nov18.peptide-spring.g++.4 +++ /dev/null @@ -1,163 +0,0 @@ -LAMMPS (27 Nov 2018) - using 1 OpenMP thread(s) per MPI task -# Solvated 5-mer peptide - -units real -atom_style full - -pair_style lj/charmm/coul/long 8.0 10.0 10.0 -bond_style harmonic -angle_style charmm -dihedral_style charmm -improper_style harmonic -kspace_style pppm 0.0001 - -read_data data.peptide - orthogonal box = (36.8402 41.0137 29.7681) to (64.2116 68.3851 57.1395) - 1 by 2 by 2 MPI processor grid - reading atoms ... - 2004 atoms - reading velocities ... - 2004 velocities - scanning bonds ... - 3 = max bonds/atom - scanning angles ... - 6 = max angles/atom - scanning dihedrals ... - 14 = max dihedrals/atom - scanning impropers ... - 1 = max impropers/atom - reading bonds ... - 1365 bonds - reading angles ... - 786 angles - reading dihedrals ... - 207 dihedrals - reading impropers ... - 12 impropers - 4 = max # of 1-2 neighbors - 7 = max # of 1-3 neighbors - 14 = max # of 1-4 neighbors - 18 = max # of special neighbors - -neighbor 2.0 bin -neigh_modify delay 5 - -timestep 2.0 - -group peptide type <= 12 -84 atoms in group peptide -group one id 2 4 5 6 -4 atoms in group one -group two id 80 82 83 84 -4 atoms in group two -group ref id 37 -1 atoms in group ref -group colvar union one two ref -9 atoms in group colvar - -fix 1 all nvt temp 275.0 275.0 100.0 tchain 1 - -fix 3a one spring couple ref 100.0 0.0 0.0 0.0 10.0 -fix 3b two spring couple ref 100.0 0.0 0.0 0.0 10.0 - -fix 2a ref setforce 0.0 0.0 0.0 - -fix 4 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31 - 19 = # of size 2 clusters - 6 = # of size 3 clusters - 3 = # of size 4 clusters - 640 = # of frozen angles - -#dump 1 colvar custom 1 dump.spring.lammpstrj id xu yu zu fx fy fz -#dump_modify 1 sort id - -variable sp equal f_3a+f_3b - -thermo_style custom step temp etotal pe ke epair ebond v_sp -thermo 10 - - -run 100 -PPPM initialization ... - using 12-bit tables for long-range coulomb (src/kspace.cpp:321) - G vector (1/distance) = 0.268725 - grid = 15 15 15 - stencil order = 5 - estimated absolute RMS force accuracy = 0.0228209 - estimated relative force accuracy = 6.87243e-05 - using double precision FFTs - 3d grid and FFT values/proc = 4312 960 -Neighbor list info ... - update every 1 steps, delay 5 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 12 - ghost atom cutoff = 12 - binsize = 6, bins = 5 5 5 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair lj/charmm/coul/long, perpetual - attributes: half, newton on - pair build: half/bin/newton - stencil: half/bin/3d/newton - bin: standard -SHAKE stats (type/ave/delta) on step 0 - 4 1.111 1.44264e-05 - 6 0.996998 7.26967e-06 - 8 1.08 1.32536e-05 - 10 1.111 1.22749e-05 - 12 1.08 1.11767e-05 - 14 0.96 0 - 18 0.957206 4.37979e-05 - 31 104.519 0.00396029 -Per MPI rank memory allocation (min/avg/max) = 15.65 | 15.86 | 16.05 Mbytes -Step Temp TotEng PotEng KinEng E_pair E_bond v_sp - 0 282.10052 -5237.458 -6372.3766 1134.9186 -6442.768 16.557152 292.14604 - 10 305.06149 -5058.8972 -6286.1901 1227.2929 -6413.1021 58.8499 103.38345 - 20 311.00516 -4999.0612 -6250.266 1251.2048 -6417.1021 47.695297 36.699695 - 30 314.22337 -4993.7012 -6257.8532 1264.152 -6421.9679 35.344144 10.563933 - 40 297.87491 -5020.8378 -6219.2184 1198.3805 -6389.8528 27.723133 3.8354517 - 50 304.02071 -5056.2576 -6279.3633 1223.1057 -6456.8214 55.459505 0.20678217 - 60 285.92576 -5104.0461 -6254.354 1150.3079 -6435.5814 32.767229 0.69352945 - 70 277.83519 -5163.9758 -6281.7345 1117.7587 -6447.7033 39.627168 11.433603 - 80 267.51495 -5206.4046 -6282.644 1076.2394 -6456.6369 31.611883 6.3554178 - 90 278.15579 -5245.3824 -6364.431 1119.0485 -6499.8063 28.849773 0.36941576 -SHAKE stats (type/ave/delta) on step 100 - 4 1.11098 8.97155e-05 - 6 0.996996 1.00568e-05 - 8 1.08 6.02345e-06 - 10 1.111 1.84253e-05 - 12 1.08 7.2713e-06 - 14 0.959996 0 - 18 0.957198 3.36079e-05 - 31 104.52 0.0030599 - 100 260.10613 -5292.6885 -6339.1215 1046.433 -6471.6734 25.362042 0.21987323 -Loop time of 0.620672 on 4 procs for 100 steps with 2004 atoms - -Performance: 27.841 ns/day, 0.862 hours/ns, 161.116 timesteps/s -99.1% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.4029 | 0.41752 | 0.4307 | 1.7 | 67.27 -Bond | 0.00054789 | 0.0011698 | 0.0018225 | 1.8 | 0.19 -Kspace | 0.055853 | 0.069798 | 0.083975 | 4.3 | 11.25 -Neigh | 0.096553 | 0.096622 | 0.096707 | 0.0 | 15.57 -Comm | 0.015383 | 0.016022 | 0.01632 | 0.3 | 2.58 -Output | 0.00033116 | 0.00057495 | 0.0012989 | 0.0 | 0.09 -Modify | 0.017549 | 0.017693 | 0.017826 | 0.1 | 2.85 -Other | | 0.001274 | | | 0.21 - -Nlocal: 501 ave 513 max 489 min -Histogram: 1 0 0 0 1 1 0 0 0 1 -Nghost: 6563.25 ave 6596 max 6519 min -Histogram: 1 0 1 0 0 0 0 0 0 2 -Neighs: 177059 ave 181742 max 172942 min -Histogram: 1 0 1 0 0 0 1 0 0 1 - -Total # of neighbors = 708237 -Ave neighs/atom = 353.412 -Ave special neighs/atom = 2.34032 -Neighbor list builds = 12 -Dangerous builds = 2 -Total wall time: 0:00:00 diff --git a/examples/PACKAGES/colvars/log.27Nov18.peptide-spring2.g++.1 b/examples/PACKAGES/colvars/log.27Nov18.peptide-spring2.g++.1 deleted file mode 100644 index 7397c5475d..0000000000 --- a/examples/PACKAGES/colvars/log.27Nov18.peptide-spring2.g++.1 +++ /dev/null @@ -1,158 +0,0 @@ -LAMMPS (27 Nov 2018) - using 1 OpenMP thread(s) per MPI task -# Solvated 5-mer peptide - -units real -atom_style full - -pair_style lj/charmm/coul/long 8.0 10.0 10.0 -bond_style harmonic -angle_style charmm -dihedral_style charmm -improper_style harmonic -kspace_style pppm 0.0001 - -read_data data.peptide - orthogonal box = (36.8402 41.0137 29.7681) to (64.2116 68.3851 57.1395) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 2004 atoms - reading velocities ... - 2004 velocities - scanning bonds ... - 3 = max bonds/atom - scanning angles ... - 6 = max angles/atom - scanning dihedrals ... - 14 = max dihedrals/atom - scanning impropers ... - 1 = max impropers/atom - reading bonds ... - 1365 bonds - reading angles ... - 786 angles - reading dihedrals ... - 207 dihedrals - reading impropers ... - 12 impropers - 4 = max # of 1-2 neighbors - 7 = max # of 1-3 neighbors - 14 = max # of 1-4 neighbors - 18 = max # of special neighbors - -neighbor 2.0 bin -neigh_modify delay 5 - -timestep 2.0 - -group peptide type <= 12 -84 atoms in group peptide -group one id 2 4 5 6 -4 atoms in group one -group two id 80 82 83 84 -4 atoms in group two -group ref id 37 -1 atoms in group ref -group colvar union one two ref -9 atoms in group colvar - -fix 1 all nvt temp 275.0 275.0 100.0 tchain 1 - -fix 3 one spring couple two 100.0 0.0 0.0 0.0 10.0 - -fix 4 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31 - 19 = # of size 2 clusters - 6 = # of size 3 clusters - 3 = # of size 4 clusters - 640 = # of frozen angles - -#dump 1 colvar custom 1 dump.spring2.lammpstrj id xu yu zu fx fy fz -#dump_modify 1 sort id - -thermo_style custom step temp etotal pe ke epair ebond f_3 -thermo 10 - - -run 100 -PPPM initialization ... - using 12-bit tables for long-range coulomb (src/kspace.cpp:321) - G vector (1/distance) = 0.268725 - grid = 15 15 15 - stencil order = 5 - estimated absolute RMS force accuracy = 0.0228209 - estimated relative force accuracy = 6.87243e-05 - using double precision FFTs - 3d grid and FFT values/proc = 10648 3375 -Neighbor list info ... - update every 1 steps, delay 5 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 12 - ghost atom cutoff = 12 - binsize = 6, bins = 5 5 5 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair lj/charmm/coul/long, perpetual - attributes: half, newton on - pair build: half/bin/newton - stencil: half/bin/3d/newton - bin: standard -SHAKE stats (type/ave/delta) on step 0 - 4 1.111 1.44264e-05 - 6 0.996998 7.26967e-06 - 8 1.08 1.32536e-05 - 10 1.111 1.22749e-05 - 12 1.08 1.11767e-05 - 14 0.96 0 - 18 0.957206 4.37979e-05 - 31 104.519 0.00396029 -Per MPI rank memory allocation (min/avg/max) = 18.7 | 18.7 | 18.7 Mbytes -Step Temp TotEng PotEng KinEng E_pair E_bond f_3 - 0 282.10052 -5237.458 -6372.3766 1134.9186 -6442.768 16.557152 273.74323 - 10 333.47919 -4982.3968 -6324.0169 1341.6201 -6400.4223 21.367762 12.393263 - 20 309.56902 -4999.4978 -6244.9249 1245.4271 -6401.6981 43.59542 13.004314 - 30 316.9763 -5025.5662 -6300.7935 1275.2273 -6422.5375 27.323196 6.7589585 - 40 297.55779 -5088.2204 -6285.3252 1197.1047 -6395.375 13.6769 25.625024 - 50 296.79994 -5117.2966 -6311.3525 1194.0558 -6451.8309 30.631241 5.3320863 - 60 281.72778 -5188.4969 -6321.9159 1133.419 -6427.8856 26.287723 20.574037 - 70 277.26053 -5224.8434 -6340.2902 1115.4468 -6447.8521 27.742893 0.69420283 - 80 268.01484 -5281.8509 -6360.1014 1078.2505 -6496.6086 20.300754 5.2607186 - 90 270.43472 -5334.0835 -6422.0694 1087.9859 -6563.2511 39.846095 1.1832272 -SHAKE stats (type/ave/delta) on step 100 - 4 1.11096 0.000191462 - 6 0.996989 3.55508e-05 - 8 1.08 9.0997e-06 - 10 1.111 1.58544e-05 - 12 1.08 5.80604e-06 - 14 0.959997 0 - 18 0.957198 2.92445e-05 - 31 104.52 0.00239923 - 100 260.35636 -5387.2284 -6434.6681 1047.4397 -6534.1956 20.246866 0.075048487 -Loop time of 2.2037 on 1 procs for 100 steps with 2004 atoms - -Performance: 7.841 ns/day, 3.061 hours/ns, 45.378 timesteps/s -99.9% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 1.5852 | 1.5852 | 1.5852 | 0.0 | 71.93 -Bond | 0.0032725 | 0.0032725 | 0.0032725 | 0.0 | 0.15 -Kspace | 0.17308 | 0.17308 | 0.17308 | 0.0 | 7.85 -Neigh | 0.4027 | 0.4027 | 0.4027 | 0.0 | 18.27 -Comm | 0.014041 | 0.014041 | 0.014041 | 0.0 | 0.64 -Output | 0.00032306 | 0.00032306 | 0.00032306 | 0.0 | 0.01 -Modify | 0.023546 | 0.023546 | 0.023546 | 0.0 | 1.07 -Other | | 0.001546 | | | 0.07 - -Nlocal: 2004 ave 2004 max 2004 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 11143 ave 11143 max 11143 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 708234 ave 708234 max 708234 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 708234 -Ave neighs/atom = 353.41 -Ave special neighs/atom = 2.34032 -Neighbor list builds = 13 -Dangerous builds = 1 -Total wall time: 0:00:02 diff --git a/examples/PACKAGES/colvars/log.27Nov18.peptide-spring2.g++.4 b/examples/PACKAGES/colvars/log.27Nov18.peptide-spring2.g++.4 deleted file mode 100644 index 0e3f0d3b6b..0000000000 --- a/examples/PACKAGES/colvars/log.27Nov18.peptide-spring2.g++.4 +++ /dev/null @@ -1,158 +0,0 @@ -LAMMPS (27 Nov 2018) - using 1 OpenMP thread(s) per MPI task -# Solvated 5-mer peptide - -units real -atom_style full - -pair_style lj/charmm/coul/long 8.0 10.0 10.0 -bond_style harmonic -angle_style charmm -dihedral_style charmm -improper_style harmonic -kspace_style pppm 0.0001 - -read_data data.peptide - orthogonal box = (36.8402 41.0137 29.7681) to (64.2116 68.3851 57.1395) - 1 by 2 by 2 MPI processor grid - reading atoms ... - 2004 atoms - reading velocities ... - 2004 velocities - scanning bonds ... - 3 = max bonds/atom - scanning angles ... - 6 = max angles/atom - scanning dihedrals ... - 14 = max dihedrals/atom - scanning impropers ... - 1 = max impropers/atom - reading bonds ... - 1365 bonds - reading angles ... - 786 angles - reading dihedrals ... - 207 dihedrals - reading impropers ... - 12 impropers - 4 = max # of 1-2 neighbors - 7 = max # of 1-3 neighbors - 14 = max # of 1-4 neighbors - 18 = max # of special neighbors - -neighbor 2.0 bin -neigh_modify delay 5 - -timestep 2.0 - -group peptide type <= 12 -84 atoms in group peptide -group one id 2 4 5 6 -4 atoms in group one -group two id 80 82 83 84 -4 atoms in group two -group ref id 37 -1 atoms in group ref -group colvar union one two ref -9 atoms in group colvar - -fix 1 all nvt temp 275.0 275.0 100.0 tchain 1 - -fix 3 one spring couple two 100.0 0.0 0.0 0.0 10.0 - -fix 4 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31 - 19 = # of size 2 clusters - 6 = # of size 3 clusters - 3 = # of size 4 clusters - 640 = # of frozen angles - -#dump 1 colvar custom 1 dump.spring2.lammpstrj id xu yu zu fx fy fz -#dump_modify 1 sort id - -thermo_style custom step temp etotal pe ke epair ebond f_3 -thermo 10 - - -run 100 -PPPM initialization ... - using 12-bit tables for long-range coulomb (src/kspace.cpp:321) - G vector (1/distance) = 0.268725 - grid = 15 15 15 - stencil order = 5 - estimated absolute RMS force accuracy = 0.0228209 - estimated relative force accuracy = 6.87243e-05 - using double precision FFTs - 3d grid and FFT values/proc = 4312 960 -Neighbor list info ... - update every 1 steps, delay 5 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 12 - ghost atom cutoff = 12 - binsize = 6, bins = 5 5 5 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair lj/charmm/coul/long, perpetual - attributes: half, newton on - pair build: half/bin/newton - stencil: half/bin/3d/newton - bin: standard -SHAKE stats (type/ave/delta) on step 0 - 4 1.111 1.44264e-05 - 6 0.996998 7.26967e-06 - 8 1.08 1.32536e-05 - 10 1.111 1.22749e-05 - 12 1.08 1.11767e-05 - 14 0.96 0 - 18 0.957206 4.37979e-05 - 31 104.519 0.00396029 -Per MPI rank memory allocation (min/avg/max) = 15.65 | 15.86 | 16.05 Mbytes -Step Temp TotEng PotEng KinEng E_pair E_bond f_3 - 0 282.10052 -5237.458 -6372.3766 1134.9186 -6442.768 16.557152 273.74323 - 10 333.47919 -4982.3968 -6324.0169 1341.6201 -6400.4223 21.367762 12.393263 - 20 309.56902 -4999.4978 -6244.9249 1245.4271 -6401.6981 43.59542 13.004314 - 30 316.9763 -5025.5662 -6300.7935 1275.2273 -6422.5375 27.323196 6.7589585 - 40 297.55779 -5088.2204 -6285.3252 1197.1047 -6395.375 13.6769 25.625024 - 50 296.79994 -5117.2966 -6311.3525 1194.0558 -6451.8309 30.631241 5.3320863 - 60 281.72778 -5188.4969 -6321.9159 1133.419 -6427.8856 26.287723 20.574037 - 70 277.26053 -5224.8434 -6340.2902 1115.4468 -6447.8521 27.742893 0.69420283 - 80 268.01484 -5281.8509 -6360.1014 1078.2505 -6496.6086 20.300754 5.2607186 - 90 270.43472 -5334.0835 -6422.0694 1087.9859 -6563.2511 39.846095 1.1832272 -SHAKE stats (type/ave/delta) on step 100 - 4 1.11096 0.000191462 - 6 0.996989 3.55508e-05 - 8 1.08 9.0997e-06 - 10 1.111 1.58544e-05 - 12 1.08 5.80604e-06 - 14 0.959997 0 - 18 0.957198 2.92445e-05 - 31 104.52 0.00239923 - 100 260.35636 -5387.2284 -6434.6681 1047.4397 -6534.1956 20.246866 0.075048487 -Loop time of 0.616036 on 4 procs for 100 steps with 2004 atoms - -Performance: 28.050 ns/day, 0.856 hours/ns, 162.328 timesteps/s -99.1% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.40372 | 0.41244 | 0.41714 | 0.8 | 66.95 -Bond | 0.00053573 | 0.0011384 | 0.0017946 | 1.8 | 0.18 -Kspace | 0.060087 | 0.063993 | 0.07306 | 2.1 | 10.39 -Neigh | 0.1033 | 0.10349 | 0.1036 | 0.0 | 16.80 -Comm | 0.01568 | 0.016453 | 0.017178 | 0.5 | 2.67 -Output | 0.00028253 | 0.00032026 | 0.00043178 | 0.0 | 0.05 -Modify | 0.016238 | 0.016955 | 0.017704 | 0.5 | 2.75 -Other | | 0.001239 | | | 0.20 - -Nlocal: 501 ave 513 max 494 min -Histogram: 1 1 0 1 0 0 0 0 0 1 -Nghost: 6572.5 ave 6593 max 6548 min -Histogram: 1 0 1 0 0 0 0 0 0 2 -Neighs: 177058 ave 181778 max 174301 min -Histogram: 2 0 0 0 1 0 0 0 0 1 - -Total # of neighbors = 708234 -Ave neighs/atom = 353.41 -Ave special neighs/atom = 2.34032 -Neighbor list builds = 13 -Dangerous builds = 1 -Total wall time: 0:00:00 diff --git a/examples/PACKAGES/colvars/log.5Aug24.peptide-colvars.g++.1 b/examples/PACKAGES/colvars/log.5Aug24.peptide-colvars.g++.1 new file mode 100644 index 0000000000..0b8522c55f --- /dev/null +++ b/examples/PACKAGES/colvars/log.5Aug24.peptide-colvars.g++.1 @@ -0,0 +1,732 @@ +LAMMPS (27 Jun 2024) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# Solvated 5-mer peptide + +units real +atom_style full + +pair_style lj/charmm/coul/long 8.0 10.0 10.0 +bond_style harmonic +angle_style charmm +dihedral_style charmm +improper_style harmonic +kspace_style pppm 0.0001 + +read_data data.peptide +Reading data file ... + orthogonal box = (36.840194 41.013691 29.768095) to (64.21156 68.385058 57.139462) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 2004 atoms + reading velocities ... + 2004 velocities + scanning bonds ... + 3 = max bonds/atom + scanning angles ... + 6 = max angles/atom + scanning dihedrals ... + 14 = max dihedrals/atom + scanning impropers ... + 1 = max impropers/atom + orthogonal box = (36.840194 41.013691 29.768095) to (64.21156 68.385058 57.139462) + 1 by 1 by 1 MPI processor grid + reading bonds ... + 1365 bonds + reading angles ... + 786 angles + reading dihedrals ... + 207 dihedrals + reading impropers ... + 12 impropers +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 4 = max # of 1-2 neighbors + 7 = max # of 1-3 neighbors + 14 = max # of 1-4 neighbors + 18 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.012 seconds + +neighbor 2.0 bin +neigh_modify delay 5 + +timestep 2.0 + +group peptide type <= 12 +84 atoms in group peptide +group one id 2 4 5 6 +4 atoms in group one +group two id 80 82 83 84 +4 atoms in group two +group ref id 37 +1 atoms in group ref +group colvar union one two ref +9 atoms in group colvar + +fix 1 all nvt temp 275.0 275.0 100.0 tchain 1 + +shell "rm -f out*.colvars.*" +fix 2 all colvars peptide.colvars +---------------------------------------------------------------------- +Initializing the collective variables module, version 2024-06-04. +Please cite Fiorin et al, Mol Phys 2013: + https://doi.org/10.1080/00268976.2013.813594 +as well as all other papers listed below for individual features used. +Please cite Fiorin et al, Mol Phys 2013: + https://doi.org/10.1080/00268976.2013.813594 +as well as all other papers listed below for individual features used. +Please cite Fiorin et al, Mol Phys 2013: + https://doi.org/10.1080/00268976.2013.813594 +as well as all other papers listed below for individual features used. +This version was built with the C++11 standard or higher. +Summary of compile-time features available in this build: + - SMP parallelism: enabled (num. threads = 1) + - Lepton custom functions: available + - Tcl interpreter: not available +Using LAMMPS interface, version "2024-07-05". +fix 2a ref setforce 0.0 0.0 0.0 + +fix 4 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31 +Finding SHAKE clusters ... + 19 = # of size 2 clusters + 6 = # of size 3 clusters + 3 = # of size 4 clusters + 640 = # of frozen angles + find clusters CPU = 0.000 seconds + +#dump 1 colvar custom 1 dump.colvar.lammpstrj id xu yu zu fx fy fz +#dump_modify 1 sort id + +thermo_style custom step temp etotal pe ke epair ebond f_2 +thermo 10 + + +run 100 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- Type Label Framework: https://doi.org/10.1021/acs.jpcb.3c08419 + +@Article{Gissinger24, + author = {Jacob R. Gissinger, Ilia Nikiforov, Yaser Afshar, Brendon Waters, Moon-ki Choi, Daniel S. Karls, Alexander Stukowski, Wonpil Im, Hendrik Heinz, Axel Kohlmeyer, and Ellad B. Tadmor}, + title = {Type Label Framework for Bonded Force Fields in LAMMPS}, + journal = {J. Phys. Chem. B}, + year = 2024, + volume = 128, + number = 13, + pages = {3282–-3297} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +PPPM initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:342) + G vector (1/distance) = 0.26872465 + grid = 15 15 15 + stencil order = 5 + estimated absolute RMS force accuracy = 0.022820853 + estimated relative force accuracy = 6.872432e-05 + using double precision FFTW3 + 3d grid and FFT values/proc = 10648 3375 +Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 5 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12 + ghost atom cutoff = 12 + binsize = 6, bins = 5 5 5 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/charmm/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard +---------------------------------------------------------------------- +Reading new configuration from file "peptide.colvars": +# units = "" [default] +# smp = on [default] +# colvarsTrajFrequency = 1 +# colvarsRestartFrequency = 1000 +# scriptedColvarForces = off [default] +# scriptingAfterBiases = off [default] +---------------------------------------------------------------------- + Initializing a new collective variable. + # name = "one" + Initializing a new "distance" component. + # name = "" [default] + # componentCoeff = 1 [default] + # componentExp = 1 [default] + # period = 0 [default] + # wrapAround = 0 [default] + # forceNoPBC = off [default] + # scalable = on [default] + Initializing atom group "group1". + # name = "" [default] + # centerToOrigin = off [default] + # centerToReference = off [default] + # rotateToReference = off [default] + # atomsOfGroup = "" [default] + # indexGroup = "" [default] + # psfSegID = [default] + # atomsFile = "" [default] + # dummyAtom = ( 0 , 0 , 0 ) [default] + # enableFitGradients = on [default] + # printAtomIDs = off [default] + Atom group "group1" defined with 4 atoms requested. + Initializing atom group "group2". + # name = "" [default] + # centerToOrigin = off [default] + # centerToReference = off [default] + # rotateToReference = off [default] + # atomsOfGroup = "" [default] + # indexGroup = "" [default] + # psfSegID = [default] + # atomsFile = "" [default] + # dummyAtom = ( 0 , 0 , 0 ) [default] + # enableFitGradients = on [default] + # printAtomIDs = off [default] + Atom group "group2" defined with 1 atoms requested. + # oneSiteSystemForce = off [default] + # oneSiteTotalForce = off [default] + All components initialized. + # timeStepFactor = 1 [default] + # width = 1 [default] + # lowerBoundary = 0 [default] + # upperBoundary = 1 [default] + # hardLowerBoundary = on [default] + # hardUpperBoundary = off [default] + # expandBoundaries = off [default] + # extendedLagrangian = off [default] + # outputValue = on [default] + # outputVelocity = off [default] + # outputTotalForce = off [default] + # outputAppliedForce = off [default] + # subtractAppliedForce = off [default] + # runAve = off [default] + # corrFunc = off [default] +---------------------------------------------------------------------- + Initializing a new collective variable. + # name = "two" + Initializing a new "distance" component. + # name = "" [default] + # componentCoeff = 1 [default] + # componentExp = 1 [default] + # period = 0 [default] + # wrapAround = 0 [default] + # forceNoPBC = off [default] + # scalable = on [default] + Initializing atom group "group1". + # name = "" [default] + # centerToOrigin = off [default] + # centerToReference = off [default] + # rotateToReference = off [default] + # atomsOfGroup = "" [default] + # indexGroup = "" [default] + # psfSegID = [default] + # atomsFile = "" [default] + # dummyAtom = ( 0 , 0 , 0 ) [default] + # enableFitGradients = on [default] + # printAtomIDs = off [default] + Atom group "group1" defined with 4 atoms requested. + Initializing atom group "group2". + # name = "" [default] + # centerToOrigin = off [default] + # centerToReference = off [default] + # rotateToReference = off [default] + # atomsOfGroup = "" [default] + # indexGroup = "" [default] + # psfSegID = [default] + # atomsFile = "" [default] + # dummyAtom = ( 0 , 0 , 0 ) [default] + # enableFitGradients = on [default] + # printAtomIDs = off [default] + Atom group "group2" defined with 1 atoms requested. + # oneSiteSystemForce = off [default] + # oneSiteTotalForce = off [default] + All components initialized. + # timeStepFactor = 1 [default] + # width = 1 [default] + # lowerBoundary = 0 [default] + # upperBoundary = 1 [default] + # hardLowerBoundary = on [default] + # hardUpperBoundary = off [default] + # expandBoundaries = off [default] + # extendedLagrangian = off [default] + # outputValue = on [default] + # outputVelocity = off [default] + # outputTotalForce = off [default] + # outputAppliedForce = off [default] + # subtractAppliedForce = off [default] + # runAve = off [default] + # corrFunc = off [default] +---------------------------------------------------------------------- +Collective variables initialized, 2 in total. +---------------------------------------------------------------------- + Initializing a new "harmonic" instance. + # name = "h_pot" + # colvars = { one, two } + # stepZeroData = off [default] + # outputEnergy = off [default] + # outputFreq = 1000 [default] + # timeStepFactor = 1 [default] + # writeTISamples = off [default] + # writeTIPMF = off [default] + # centers = { 10, 10 } + # targetCenters = { 10, 10 } [default] + # outputCenters = off [default] + # forceConstant = 100 + # decoupling = off [default] + # targetForceConstant = -1 [default] + The force constant for colvar "one" will be rescaled to 100 according to the specified width (1). + The force constant for colvar "two" will be rescaled to 100 according to the specified width (1). +---------------------------------------------------------------------- +Collective variables biases initialized, 1 in total. +---------------------------------------------------------------------- +Collective variables module (re)initialized. +---------------------------------------------------------------------- +Current simulation parameters: initial step = 0, integration timestep = 2 +Updating atomic parameters (masses, charges, etc). +Re-initialized atom group for variable "one":0/0. 4 atoms: total mass = 15.035, total charge = -2.77556e-17. +Re-initialized atom group for variable "one":0/1. 1 atoms: total mass = 12.011, total charge = 0.51. +Re-initialized atom group for variable "two":0/0. 4 atoms: total mass = 15.035, total charge = 0.16. +Re-initialized atom group for variable "two":0/1. 1 atoms: total mass = 12.011, total charge = 0.51. +The final output state file will be "out.colvars.state". +Synchronizing (emptying the buffer of) trajectory file "out.colvars.traj". +SHAKE stats (type/ave/delta/count) on step 0 +Bond: 4 1.111 1.44264e-05 9 +Bond: 6 0.996998 7.26967e-06 6 +Bond: 8 1.08 1.32536e-05 7 +Bond: 10 1.111 1.22749e-05 8 +Bond: 12 1.08 1.11767e-05 9 +Bond: 14 0.96 0 1 +Bond: 18 0.957206 4.37979e-05 1280 +Angle: 31 104.519 0.00396029 640 +Per MPI rank memory allocation (min/avg/max) = 19.03 | 19.03 | 19.03 Mbytes + Step Temp TotEng PotEng KinEng E_pair E_bond f_2 + 0 282.10052 -5237.458 -6372.3766 1134.9186 -6442.768 16.557152 292.14604 + 10 305.06149 -5058.8972 -6286.1901 1227.2929 -6413.1021 58.8499 103.38345 + 20 311.00516 -4999.0612 -6250.266 1251.2048 -6417.1021 47.695297 36.699695 + 30 314.22337 -4993.7012 -6257.8532 1264.152 -6421.9679 35.344144 10.563933 + 40 297.87491 -5020.8378 -6219.2184 1198.3805 -6389.8528 27.723133 3.8354517 + 50 304.02071 -5056.2576 -6279.3633 1223.1057 -6456.8214 55.459505 0.20678217 + 60 285.92576 -5104.0461 -6254.354 1150.3079 -6435.5814 32.767229 0.69352945 + 70 277.83519 -5163.9758 -6281.7345 1117.7587 -6447.7033 39.627168 11.433603 + 80 267.51495 -5206.4046 -6282.644 1076.2394 -6456.6369 31.611883 6.3554178 + 90 278.15579 -5245.3824 -6364.431 1119.0485 -6499.8063 28.849773 0.36941576 +SHAKE stats (type/ave/delta/count) on step 100 +Bond: 4 1.11098 8.97155e-05 9 +Bond: 6 0.996996 1.00568e-05 6 +Bond: 8 1.08 6.02345e-06 7 +Bond: 10 1.111 1.84253e-05 8 +Bond: 12 1.08 7.2713e-06 9 +Bond: 14 0.959996 0 1 +Bond: 18 0.957198 3.36079e-05 1280 +Angle: 31 104.52 0.0030599 640 + 100 260.10613 -5292.6885 -6339.1215 1046.433 -6471.6734 25.362042 0.21987323 +Saving collective variables state to "out.colvars.state". +Loop time of 0.897199 on 1 procs for 100 steps with 2004 atoms + +Performance: 19.260 ns/day, 1.246 hours/ns, 111.458 timesteps/s, 223.362 katom-step/s +99.7% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.71298 | 0.71298 | 0.71298 | 0.0 | 79.47 +Bond | 0.001284 | 0.001284 | 0.001284 | 0.0 | 0.14 +Kspace | 0.041232 | 0.041232 | 0.041232 | 0.0 | 4.60 +Neigh | 0.1277 | 0.1277 | 0.1277 | 0.0 | 14.23 +Comm | 0.0033285 | 0.0033285 | 0.0033285 | 0.0 | 0.37 +Output | 0.00017467 | 0.00017467 | 0.00017467 | 0.0 | 0.02 +Modify | 0.010003 | 0.010003 | 0.010003 | 0.0 | 1.11 +Other | | 0.0004941 | | | 0.06 + +Nlocal: 2004 ave 2004 max 2004 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 11124 ave 11124 max 11124 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 708237 ave 708237 max 708237 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 708237 +Ave neighs/atom = 353.41168 +Ave special neighs/atom = 2.3403194 +Neighbor list builds = 12 +Dangerous builds = 2 + +run 100 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- Colvars module (Fiorin2013, plus other works listed for specific features) + + +% Colvars module: +% Colvars-LAMMPS interface: +% Harmonic colvar bias implementation: +% Optimal rotation via flexible fitting: +% distance colvar component: + +@article{Fiorin2013, + author = {Fiorin, Giacomo and Klein, Michael L.{} and H\'enin, J\'er\^ome}, + title = {Using collective variables to drive molecular dynamics simulations}, + journal = {Mol. Phys.}, + year = {2013}, + volume = {111}, + number = {22-23}, + pages = {3345--3362}, + publisher = {Taylor & Francis}, + doi = {10.1080/00268976.2013.813594}, + url = {https://doi.org/10.1080/00268976.2013.813594} +} + + +% LAMMPS engine: + +@article{Thompson2022, + title = {{LAMMPS} - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales}, + author = {Thompson, Aidan P. and Aktulga, H. Metin and Berger, Richard and Bolintineanu, Dan S. and Brown, W. Michael and Crozier, Paul S. and {in't Veld}, Pieter J. and Kohlmeyer, Axel and Moore, Stan G. and Nguyen, Trung Dac and Shan, Ray and Stevens, Mark J. and Tranchida, Julien and Trott, Christian and Plimpton, Steven J.}, + journal = {Comp. Phys. Comm.}, + volume = {271}, + pages = {108171}, + year = {2022}, + doi = {10.1016/j.cpc.2021.108171}, + url = {https://doi.org/10.1016/j.cpc.2021.108171} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +PPPM initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:342) + G vector (1/distance) = 0.26872465 + grid = 15 15 15 + stencil order = 5 + estimated absolute RMS force accuracy = 0.022820853 + estimated relative force accuracy = 6.872432e-05 + using double precision FFTW3 + 3d grid and FFT values/proc = 10648 3375 +Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule +Current simulation parameters: initial step = 100, integration timestep = 2 +Updating atomic parameters (masses, charges, etc). +Re-initialized atom group for variable "one":0/0. 4 atoms: total mass = 15.035, total charge = -2.77556e-17. +Re-initialized atom group for variable "one":0/1. 1 atoms: total mass = 12.011, total charge = 0.51. +Re-initialized atom group for variable "two":0/0. 4 atoms: total mass = 15.035, total charge = 0.16. +Re-initialized atom group for variable "two":0/1. 1 atoms: total mass = 12.011, total charge = 0.51. +SHAKE stats (type/ave/delta/count) on step 100 +Bond: 4 1.11098 8.97155e-05 9 +Bond: 6 0.996996 1.00568e-05 6 +Bond: 8 1.08 6.02345e-06 7 +Bond: 10 1.111 1.84253e-05 8 +Bond: 12 1.08 7.2713e-06 9 +Bond: 14 0.959996 0 1 +Bond: 18 0.957198 3.36079e-05 1280 +Angle: 31 104.52 0.0030599 640 +Per MPI rank memory allocation (min/avg/max) = 19.03 | 19.03 | 19.03 Mbytes + Step Temp TotEng PotEng KinEng E_pair E_bond f_2 + 100 260.10613 -5292.6885 -6339.1215 1046.433 -6471.6734 25.362042 0.21987323 + 110 266.26438 -5341.1991 -6412.4073 1071.2082 -6552.7551 33.573173 1.9229657 + 120 262.66604 -5386.2387 -6442.9704 1056.7317 -6587.5483 29.859587 2.7124812 + 130 252.83379 -5422.5401 -6439.7157 1017.1756 -6580.4703 25.979343 1.2031591 + 140 253.85111 -5452.1838 -6473.4521 1021.2684 -6609.4826 26.071651 0.30585517 + 150 261.31816 -5490.4726 -6541.7817 1051.3091 -6646.6075 16.258823 6.9051008 + 160 255.7352 -5521.5941 -6550.4423 1028.8483 -6658.1372 19.717399 12.339679 + 170 253.42527 -5540.0942 -6559.6494 1019.5552 -6656.6678 23.293812 10.290217 + 180 248.51161 -5550.3254 -6550.1125 999.78704 -6661.4236 26.200127 3.4336037 + 190 250.80862 -5555.2554 -6564.2836 1009.0281 -6666.164 25.53634 3.3494286 +SHAKE stats (type/ave/delta/count) on step 200 +Bond: 4 1.111 1.81266e-06 9 +Bond: 6 0.997 7.79424e-07 6 +Bond: 8 1.08 1.08903e-06 7 +Bond: 10 1.111 2.96503e-07 8 +Bond: 12 1.08 4.69038e-07 9 +Bond: 14 0.960001 0 1 +Bond: 18 0.957201 3.76471e-06 1280 +Angle: 31 104.52 0.000411055 640 + 200 251.50475 -5557.4251 -6569.2538 1011.8288 -6674.0845 24.804906 7.1387572 +Saving collective variables state to "out.colvars.state". +Loop time of 0.855092 on 1 procs for 100 steps with 2004 atoms + +Performance: 20.208 ns/day, 1.188 hours/ns, 116.946 timesteps/s, 234.361 katom-step/s +99.7% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.71954 | 0.71954 | 0.71954 | 0.0 | 84.15 +Bond | 0.0012655 | 0.0012655 | 0.0012655 | 0.0 | 0.15 +Kspace | 0.042826 | 0.042826 | 0.042826 | 0.0 | 5.01 +Neigh | 0.078128 | 0.078128 | 0.078128 | 0.0 | 9.14 +Comm | 0.0029003 | 0.0029003 | 0.0029003 | 0.0 | 0.34 +Output | 0.00016605 | 0.00016605 | 0.00016605 | 0.0 | 0.02 +Modify | 0.0097753 | 0.0097753 | 0.0097753 | 0.0 | 1.14 +Other | | 0.0004882 | | | 0.06 + +Nlocal: 2004 ave 2004 max 2004 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 11159 ave 11159 max 11159 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 708083 ave 708083 max 708083 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 708083 +Ave neighs/atom = 353.33483 +Ave special neighs/atom = 2.3403194 +Neighbor list builds = 7 +Dangerous builds = 0 + +fix 2 all colvars peptide.colvars input out.colvars.state output out2 +---------------------------------------------------------------------- +Initializing the collective variables module, version 2024-06-04. +Please cite Fiorin et al, Mol Phys 2013: + https://doi.org/10.1080/00268976.2013.813594 +as well as all other papers listed below for individual features used. +Please cite Fiorin et al, Mol Phys 2013: + https://doi.org/10.1080/00268976.2013.813594 +as well as all other papers listed below for individual features used. +Please cite Fiorin et al, Mol Phys 2013: + https://doi.org/10.1080/00268976.2013.813594 +as well as all other papers listed below for individual features used. +This version was built with the C++11 standard or higher. +Summary of compile-time features available in this build: + - SMP parallelism: enabled (num. threads = 1) + - Lepton custom functions: available + - Tcl interpreter: not available +Using LAMMPS interface, version "2024-07-05". +Setting initial step number from MD engine: 200 + +run 100 +PPPM initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:342) + G vector (1/distance) = 0.26872465 + grid = 15 15 15 + stencil order = 5 + estimated absolute RMS force accuracy = 0.022820853 + estimated relative force accuracy = 6.872432e-05 + using double precision FFTW3 + 3d grid and FFT values/proc = 10648 3375 +Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule +Will read input state from file "out.colvars.state"---------------------------------------------------------------------- +Reading new configuration from file "peptide.colvars": +# units = "" [default] +# smp = on [default] +# colvarsTrajFrequency = 1 +# colvarsRestartFrequency = 1000 +# scriptedColvarForces = off [default] +# scriptingAfterBiases = off [default] +---------------------------------------------------------------------- + Initializing a new collective variable. + # name = "one" + Initializing a new "distance" component. + # name = "" [default] + # componentCoeff = 1 [default] + # componentExp = 1 [default] + # period = 0 [default] + # wrapAround = 0 [default] + # forceNoPBC = off [default] + # scalable = on [default] + Initializing atom group "group1". + # name = "" [default] + # centerToOrigin = off [default] + # centerToReference = off [default] + # rotateToReference = off [default] + # atomsOfGroup = "" [default] + # indexGroup = "" [default] + # psfSegID = [default] + # atomsFile = "" [default] + # dummyAtom = ( 0 , 0 , 0 ) [default] + # enableFitGradients = on [default] + # printAtomIDs = off [default] + Atom group "group1" defined with 4 atoms requested. + Initializing atom group "group2". + # name = "" [default] + # centerToOrigin = off [default] + # centerToReference = off [default] + # rotateToReference = off [default] + # atomsOfGroup = "" [default] + # indexGroup = "" [default] + # psfSegID = [default] + # atomsFile = "" [default] + # dummyAtom = ( 0 , 0 , 0 ) [default] + # enableFitGradients = on [default] + # printAtomIDs = off [default] + Atom group "group2" defined with 1 atoms requested. + # oneSiteSystemForce = off [default] + # oneSiteTotalForce = off [default] + All components initialized. + # timeStepFactor = 1 [default] + # width = 1 [default] + # lowerBoundary = 0 [default] + # upperBoundary = 1 [default] + # hardLowerBoundary = on [default] + # hardUpperBoundary = off [default] + # expandBoundaries = off [default] + # extendedLagrangian = off [default] + # outputValue = on [default] + # outputVelocity = off [default] + # outputTotalForce = off [default] + # outputAppliedForce = off [default] + # subtractAppliedForce = off [default] + # runAve = off [default] + # corrFunc = off [default] +---------------------------------------------------------------------- + Initializing a new collective variable. + # name = "two" + Initializing a new "distance" component. + # name = "" [default] + # componentCoeff = 1 [default] + # componentExp = 1 [default] + # period = 0 [default] + # wrapAround = 0 [default] + # forceNoPBC = off [default] + # scalable = on [default] + Initializing atom group "group1". + # name = "" [default] + # centerToOrigin = off [default] + # centerToReference = off [default] + # rotateToReference = off [default] + # atomsOfGroup = "" [default] + # indexGroup = "" [default] + # psfSegID = [default] + # atomsFile = "" [default] + # dummyAtom = ( 0 , 0 , 0 ) [default] + # enableFitGradients = on [default] + # printAtomIDs = off [default] + Atom group "group1" defined with 4 atoms requested. + Initializing atom group "group2". + # name = "" [default] + # centerToOrigin = off [default] + # centerToReference = off [default] + # rotateToReference = off [default] + # atomsOfGroup = "" [default] + # indexGroup = "" [default] + # psfSegID = [default] + # atomsFile = "" [default] + # dummyAtom = ( 0 , 0 , 0 ) [default] + # enableFitGradients = on [default] + # printAtomIDs = off [default] + Atom group "group2" defined with 1 atoms requested. + # oneSiteSystemForce = off [default] + # oneSiteTotalForce = off [default] + All components initialized. + # timeStepFactor = 1 [default] + # width = 1 [default] + # lowerBoundary = 0 [default] + # upperBoundary = 1 [default] + # hardLowerBoundary = on [default] + # hardUpperBoundary = off [default] + # expandBoundaries = off [default] + # extendedLagrangian = off [default] + # outputValue = on [default] + # outputVelocity = off [default] + # outputTotalForce = off [default] + # outputAppliedForce = off [default] + # subtractAppliedForce = off [default] + # runAve = off [default] + # corrFunc = off [default] +---------------------------------------------------------------------- +Collective variables initialized, 2 in total. +---------------------------------------------------------------------- + Initializing a new "harmonic" instance. + # name = "h_pot" + # colvars = { one, two } + # stepZeroData = off [default] + # outputEnergy = off [default] + # outputFreq = 1000 [default] + # timeStepFactor = 1 [default] + # writeTISamples = off [default] + # writeTIPMF = off [default] + # centers = { 10, 10 } + # targetCenters = { 10, 10 } [default] + # outputCenters = off [default] + # forceConstant = 100 + # decoupling = off [default] + # targetForceConstant = -1 [default] + The force constant for colvar "one" will be rescaled to 100 according to the specified width (1). + The force constant for colvar "two" will be rescaled to 100 according to the specified width (1). +---------------------------------------------------------------------- +Collective variables biases initialized, 1 in total. +---------------------------------------------------------------------- +Collective variables module (re)initialized. +---------------------------------------------------------------------- +Current simulation parameters: initial step = 200, integration timestep = 2 +Updating atomic parameters (masses, charges, etc). +Re-initialized atom group for variable "one":0/0. 4 atoms: total mass = 15.035, total charge = -2.77556e-17. +Re-initialized atom group for variable "one":0/1. 1 atoms: total mass = 12.011, total charge = 0.51. +Re-initialized atom group for variable "two":0/0. 4 atoms: total mass = 15.035, total charge = 0.16. +Re-initialized atom group for variable "two":0/1. 1 atoms: total mass = 12.011, total charge = 0.51. +---------------------------------------------------------------------- +Loading state from text file "out.colvars.state". + Restarting collective variable "one" from value: 10.0128 + Restarting collective variable "two" from value: 9.62236 + Restarted harmonic bias "h_pot" with step number 200. +---------------------------------------------------------------------- +The final output state file will be "out2.colvars.state". +SHAKE stats (type/ave/delta/count) on step 200 +Bond: 4 1.111 1.81266e-06 9 +Bond: 6 0.997 7.79424e-07 6 +Bond: 8 1.08 1.08903e-06 7 +Bond: 10 1.111 2.96503e-07 8 +Bond: 12 1.08 4.69038e-07 9 +Bond: 14 0.960001 0 1 +Bond: 18 0.957201 3.76471e-06 1280 +Angle: 31 104.52 0.000411055 640 +Per MPI rank memory allocation (min/avg/max) = 19.03 | 19.03 | 19.03 Mbytes + Step Temp TotEng PotEng KinEng E_pair E_bond f_2 + 200 251.50475 -5557.4251 -6569.2538 1011.8288 -6674.0845 24.804906 7.1387572 + 210 253.15302 -5538.5614 -6557.0213 1018.4599 -6672.0496 37.676621 0.61219488 + 220 245.19621 -5522.5192 -6508.9681 986.44887 -6628.19 36.657688 0.048643387 + 230 258.69885 -5495.7277 -6536.499 1040.7713 -6658.2888 34.857911 0.2209256 + 240 260.79633 -5469.8678 -6519.0775 1049.2097 -6624.1799 31.576952 3.7574815 + 250 269.07527 -5438.3947 -6520.9114 1082.5167 -6616.4383 25.447674 8.6600023 + 260 266.01046 -5397.3484 -6467.5351 1070.1867 -6580.2895 26.871919 8.3323102 + 270 272.81307 -5350.882 -6448.4362 1097.5543 -6563.8228 23.114196 10.973132 + 280 279.42264 -5307.9798 -6432.125 1124.1452 -6557.3367 33.644021 8.5490492 + 290 286.85168 -5260.8411 -6414.874 1154.033 -6515.6797 28.574838 5.9100104 +SHAKE stats (type/ave/delta/count) on step 300 +Bond: 4 1.111 1.79793e-05 9 +Bond: 6 0.997005 1.02512e-05 6 +Bond: 8 1.08 1.85103e-05 7 +Bond: 10 1.111 9.9884e-06 8 +Bond: 12 1.08 8.84114e-06 9 +Bond: 14 0.960008 0 1 +Bond: 18 0.957203 1.8445e-05 1280 +Angle: 31 104.52 0.00168383 640 + 300 291.52794 -5216.288 -6389.1341 1172.846 -6503.1276 27.889149 2.2482427 +Saving collective variables state to "out2.colvars.state". +Loop time of 0.86889 on 1 procs for 100 steps with 2004 atoms + +Performance: 19.887 ns/day, 1.207 hours/ns, 115.089 timesteps/s, 230.639 katom-step/s +99.7% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.72728 | 0.72728 | 0.72728 | 0.0 | 83.70 +Bond | 0.0012755 | 0.0012755 | 0.0012755 | 0.0 | 0.15 +Kspace | 0.041631 | 0.041631 | 0.041631 | 0.0 | 4.79 +Neigh | 0.085283 | 0.085283 | 0.085283 | 0.0 | 9.82 +Comm | 0.0029986 | 0.0029986 | 0.0029986 | 0.0 | 0.35 +Output | 0.00013272 | 0.00013272 | 0.00013272 | 0.0 | 0.02 +Modify | 0.0097972 | 0.0097972 | 0.0097972 | 0.0 | 1.13 +Other | | 0.0004882 | | | 0.06 + +Nlocal: 2004 ave 2004 max 2004 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 11296 ave 11296 max 11296 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 708152 ave 708152 max 708152 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 708152 +Ave neighs/atom = 353.36926 +Ave special neighs/atom = 2.3403194 +Neighbor list builds = 8 +Dangerous builds = 0 + +Total wall time: 0:00:02 diff --git a/examples/PACKAGES/colvars/log.5Aug24.peptide-colvars.g++.4 b/examples/PACKAGES/colvars/log.5Aug24.peptide-colvars.g++.4 new file mode 100644 index 0000000000..b45cb03f96 --- /dev/null +++ b/examples/PACKAGES/colvars/log.5Aug24.peptide-colvars.g++.4 @@ -0,0 +1,732 @@ +LAMMPS (27 Jun 2024) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# Solvated 5-mer peptide + +units real +atom_style full + +pair_style lj/charmm/coul/long 8.0 10.0 10.0 +bond_style harmonic +angle_style charmm +dihedral_style charmm +improper_style harmonic +kspace_style pppm 0.0001 + +read_data data.peptide +Reading data file ... + orthogonal box = (36.840194 41.013691 29.768095) to (64.21156 68.385058 57.139462) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 2004 atoms + reading velocities ... + 2004 velocities + scanning bonds ... + 3 = max bonds/atom + scanning angles ... + 6 = max angles/atom + scanning dihedrals ... + 14 = max dihedrals/atom + scanning impropers ... + 1 = max impropers/atom + orthogonal box = (36.840194 41.013691 29.768095) to (64.21156 68.385058 57.139462) + 1 by 2 by 2 MPI processor grid + reading bonds ... + 1365 bonds + reading angles ... + 786 angles + reading dihedrals ... + 207 dihedrals + reading impropers ... + 12 impropers +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 4 = max # of 1-2 neighbors + 7 = max # of 1-3 neighbors + 14 = max # of 1-4 neighbors + 18 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.011 seconds + +neighbor 2.0 bin +neigh_modify delay 5 + +timestep 2.0 + +group peptide type <= 12 +84 atoms in group peptide +group one id 2 4 5 6 +4 atoms in group one +group two id 80 82 83 84 +4 atoms in group two +group ref id 37 +1 atoms in group ref +group colvar union one two ref +9 atoms in group colvar + +fix 1 all nvt temp 275.0 275.0 100.0 tchain 1 + +shell "rm -f out*.colvars.*" +fix 2 all colvars peptide.colvars +---------------------------------------------------------------------- +Initializing the collective variables module, version 2024-06-04. +Please cite Fiorin et al, Mol Phys 2013: + https://doi.org/10.1080/00268976.2013.813594 +as well as all other papers listed below for individual features used. +Please cite Fiorin et al, Mol Phys 2013: + https://doi.org/10.1080/00268976.2013.813594 +as well as all other papers listed below for individual features used. +Please cite Fiorin et al, Mol Phys 2013: + https://doi.org/10.1080/00268976.2013.813594 +as well as all other papers listed below for individual features used. +This version was built with the C++11 standard or higher. +Summary of compile-time features available in this build: + - SMP parallelism: enabled (num. threads = 1) + - Lepton custom functions: available + - Tcl interpreter: not available +Using LAMMPS interface, version "2024-07-05". +fix 2a ref setforce 0.0 0.0 0.0 + +fix 4 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31 +Finding SHAKE clusters ... + 19 = # of size 2 clusters + 6 = # of size 3 clusters + 3 = # of size 4 clusters + 640 = # of frozen angles + find clusters CPU = 0.000 seconds + +#dump 1 colvar custom 1 dump.colvar.lammpstrj id xu yu zu fx fy fz +#dump_modify 1 sort id + +thermo_style custom step temp etotal pe ke epair ebond f_2 +thermo 10 + + +run 100 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- Type Label Framework: https://doi.org/10.1021/acs.jpcb.3c08419 + +@Article{Gissinger24, + author = {Jacob R. Gissinger, Ilia Nikiforov, Yaser Afshar, Brendon Waters, Moon-ki Choi, Daniel S. Karls, Alexander Stukowski, Wonpil Im, Hendrik Heinz, Axel Kohlmeyer, and Ellad B. Tadmor}, + title = {Type Label Framework for Bonded Force Fields in LAMMPS}, + journal = {J. Phys. Chem. B}, + year = 2024, + volume = 128, + number = 13, + pages = {3282–-3297} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +PPPM initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:342) + G vector (1/distance) = 0.26872465 + grid = 15 15 15 + stencil order = 5 + estimated absolute RMS force accuracy = 0.022820853 + estimated relative force accuracy = 6.872432e-05 + using double precision FFTW3 + 3d grid and FFT values/proc = 4312 960 +Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 5 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12 + ghost atom cutoff = 12 + binsize = 6, bins = 5 5 5 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/charmm/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard +---------------------------------------------------------------------- +Reading new configuration from file "peptide.colvars": +# units = "" [default] +# smp = on [default] +# colvarsTrajFrequency = 1 +# colvarsRestartFrequency = 1000 +# scriptedColvarForces = off [default] +# scriptingAfterBiases = off [default] +---------------------------------------------------------------------- + Initializing a new collective variable. + # name = "one" + Initializing a new "distance" component. + # name = "" [default] + # componentCoeff = 1 [default] + # componentExp = 1 [default] + # period = 0 [default] + # wrapAround = 0 [default] + # forceNoPBC = off [default] + # scalable = on [default] + Initializing atom group "group1". + # name = "" [default] + # centerToOrigin = off [default] + # centerToReference = off [default] + # rotateToReference = off [default] + # atomsOfGroup = "" [default] + # indexGroup = "" [default] + # psfSegID = [default] + # atomsFile = "" [default] + # dummyAtom = ( 0 , 0 , 0 ) [default] + # enableFitGradients = on [default] + # printAtomIDs = off [default] + Atom group "group1" defined with 4 atoms requested. + Initializing atom group "group2". + # name = "" [default] + # centerToOrigin = off [default] + # centerToReference = off [default] + # rotateToReference = off [default] + # atomsOfGroup = "" [default] + # indexGroup = "" [default] + # psfSegID = [default] + # atomsFile = "" [default] + # dummyAtom = ( 0 , 0 , 0 ) [default] + # enableFitGradients = on [default] + # printAtomIDs = off [default] + Atom group "group2" defined with 1 atoms requested. + # oneSiteSystemForce = off [default] + # oneSiteTotalForce = off [default] + All components initialized. + # timeStepFactor = 1 [default] + # width = 1 [default] + # lowerBoundary = 0 [default] + # upperBoundary = 1 [default] + # hardLowerBoundary = on [default] + # hardUpperBoundary = off [default] + # expandBoundaries = off [default] + # extendedLagrangian = off [default] + # outputValue = on [default] + # outputVelocity = off [default] + # outputTotalForce = off [default] + # outputAppliedForce = off [default] + # subtractAppliedForce = off [default] + # runAve = off [default] + # corrFunc = off [default] +---------------------------------------------------------------------- + Initializing a new collective variable. + # name = "two" + Initializing a new "distance" component. + # name = "" [default] + # componentCoeff = 1 [default] + # componentExp = 1 [default] + # period = 0 [default] + # wrapAround = 0 [default] + # forceNoPBC = off [default] + # scalable = on [default] + Initializing atom group "group1". + # name = "" [default] + # centerToOrigin = off [default] + # centerToReference = off [default] + # rotateToReference = off [default] + # atomsOfGroup = "" [default] + # indexGroup = "" [default] + # psfSegID = [default] + # atomsFile = "" [default] + # dummyAtom = ( 0 , 0 , 0 ) [default] + # enableFitGradients = on [default] + # printAtomIDs = off [default] + Atom group "group1" defined with 4 atoms requested. + Initializing atom group "group2". + # name = "" [default] + # centerToOrigin = off [default] + # centerToReference = off [default] + # rotateToReference = off [default] + # atomsOfGroup = "" [default] + # indexGroup = "" [default] + # psfSegID = [default] + # atomsFile = "" [default] + # dummyAtom = ( 0 , 0 , 0 ) [default] + # enableFitGradients = on [default] + # printAtomIDs = off [default] + Atom group "group2" defined with 1 atoms requested. + # oneSiteSystemForce = off [default] + # oneSiteTotalForce = off [default] + All components initialized. + # timeStepFactor = 1 [default] + # width = 1 [default] + # lowerBoundary = 0 [default] + # upperBoundary = 1 [default] + # hardLowerBoundary = on [default] + # hardUpperBoundary = off [default] + # expandBoundaries = off [default] + # extendedLagrangian = off [default] + # outputValue = on [default] + # outputVelocity = off [default] + # outputTotalForce = off [default] + # outputAppliedForce = off [default] + # subtractAppliedForce = off [default] + # runAve = off [default] + # corrFunc = off [default] +---------------------------------------------------------------------- +Collective variables initialized, 2 in total. +---------------------------------------------------------------------- + Initializing a new "harmonic" instance. + # name = "h_pot" + # colvars = { one, two } + # stepZeroData = off [default] + # outputEnergy = off [default] + # outputFreq = 1000 [default] + # timeStepFactor = 1 [default] + # writeTISamples = off [default] + # writeTIPMF = off [default] + # centers = { 10, 10 } + # targetCenters = { 10, 10 } [default] + # outputCenters = off [default] + # forceConstant = 100 + # decoupling = off [default] + # targetForceConstant = -1 [default] + The force constant for colvar "one" will be rescaled to 100 according to the specified width (1). + The force constant for colvar "two" will be rescaled to 100 according to the specified width (1). +---------------------------------------------------------------------- +Collective variables biases initialized, 1 in total. +---------------------------------------------------------------------- +Collective variables module (re)initialized. +---------------------------------------------------------------------- +Current simulation parameters: initial step = 0, integration timestep = 2 +Updating atomic parameters (masses, charges, etc). +Re-initialized atom group for variable "one":0/0. 4 atoms: total mass = 15.035, total charge = -2.77556e-17. +Re-initialized atom group for variable "one":0/1. 1 atoms: total mass = 12.011, total charge = 0.51. +Re-initialized atom group for variable "two":0/0. 4 atoms: total mass = 15.035, total charge = 0.16. +Re-initialized atom group for variable "two":0/1. 1 atoms: total mass = 12.011, total charge = 0.51. +The final output state file will be "out.colvars.state". +Synchronizing (emptying the buffer of) trajectory file "out.colvars.traj". +SHAKE stats (type/ave/delta/count) on step 0 +Bond: 4 1.111 1.44264e-05 9 +Bond: 6 0.996998 7.26967e-06 6 +Bond: 8 1.08 1.32536e-05 7 +Bond: 10 1.111 1.22749e-05 8 +Bond: 12 1.08 1.11767e-05 9 +Bond: 14 0.96 0 1 +Bond: 18 0.957206 4.37979e-05 1280 +Angle: 31 104.519 0.00396029 640 +Per MPI rank memory allocation (min/avg/max) = 16.02 | 16.22 | 16.41 Mbytes + Step Temp TotEng PotEng KinEng E_pair E_bond f_2 + 0 282.10052 -5237.458 -6372.3766 1134.9186 -6442.768 16.557152 292.14604 + 10 305.06149 -5058.8972 -6286.1901 1227.2929 -6413.1021 58.8499 103.38345 + 20 311.00516 -4999.0612 -6250.266 1251.2048 -6417.1021 47.695297 36.699695 + 30 314.22337 -4993.7012 -6257.8532 1264.152 -6421.9679 35.344144 10.563933 + 40 297.87491 -5020.8378 -6219.2184 1198.3805 -6389.8528 27.723133 3.8354517 + 50 304.02071 -5056.2576 -6279.3633 1223.1057 -6456.8214 55.459505 0.20678217 + 60 285.92576 -5104.0461 -6254.354 1150.3079 -6435.5814 32.767229 0.69352945 + 70 277.83519 -5163.9758 -6281.7345 1117.7587 -6447.7033 39.627168 11.433603 + 80 267.51495 -5206.4046 -6282.644 1076.2394 -6456.6369 31.611883 6.3554178 + 90 278.15579 -5245.3824 -6364.431 1119.0485 -6499.8063 28.849773 0.36941576 +SHAKE stats (type/ave/delta/count) on step 100 +Bond: 4 1.11098 8.97155e-05 9 +Bond: 6 0.996996 1.00568e-05 6 +Bond: 8 1.08 6.02345e-06 7 +Bond: 10 1.111 1.84253e-05 8 +Bond: 12 1.08 7.2713e-06 9 +Bond: 14 0.959996 0 1 +Bond: 18 0.957198 3.36079e-05 1280 +Angle: 31 104.52 0.0030599 640 + 100 260.10613 -5292.6885 -6339.1215 1046.433 -6471.6734 25.362042 0.21987323 +Saving collective variables state to "out.colvars.state". +Loop time of 0.246405 on 4 procs for 100 steps with 2004 atoms + +Performance: 70.128 ns/day, 0.342 hours/ns, 405.836 timesteps/s, 813.295 katom-step/s +99.5% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.17765 | 0.18092 | 0.18373 | 0.6 | 73.42 +Bond | 0.00021581 | 0.00045219 | 0.00069916 | 0.0 | 0.18 +Kspace | 0.018035 | 0.020459 | 0.023812 | 1.7 | 8.30 +Neigh | 0.032165 | 0.032193 | 0.032207 | 0.0 | 13.07 +Comm | 0.00566 | 0.0058533 | 0.0060088 | 0.2 | 2.38 +Output | 0.00012205 | 0.00014069 | 0.00019404 | 0.0 | 0.06 +Modify | 0.0059979 | 0.0060225 | 0.0060368 | 0.0 | 2.44 +Other | | 0.0003631 | | | 0.15 + +Nlocal: 501 ave 513 max 489 min +Histogram: 1 0 0 0 1 1 0 0 0 1 +Nghost: 6563.25 ave 6596 max 6519 min +Histogram: 1 0 1 0 0 0 0 0 0 2 +Neighs: 177059 ave 181742 max 172942 min +Histogram: 1 0 1 0 0 0 1 0 0 1 + +Total # of neighbors = 708237 +Ave neighs/atom = 353.41168 +Ave special neighs/atom = 2.3403194 +Neighbor list builds = 12 +Dangerous builds = 2 + +run 100 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- Colvars module (Fiorin2013, plus other works listed for specific features) + + +% Colvars module: +% Colvars-LAMMPS interface: +% Harmonic colvar bias implementation: +% Optimal rotation via flexible fitting: +% distance colvar component: + +@article{Fiorin2013, + author = {Fiorin, Giacomo and Klein, Michael L.{} and H\'enin, J\'er\^ome}, + title = {Using collective variables to drive molecular dynamics simulations}, + journal = {Mol. Phys.}, + year = {2013}, + volume = {111}, + number = {22-23}, + pages = {3345--3362}, + publisher = {Taylor & Francis}, + doi = {10.1080/00268976.2013.813594}, + url = {https://doi.org/10.1080/00268976.2013.813594} +} + + +% LAMMPS engine: + +@article{Thompson2022, + title = {{LAMMPS} - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales}, + author = {Thompson, Aidan P. and Aktulga, H. Metin and Berger, Richard and Bolintineanu, Dan S. and Brown, W. Michael and Crozier, Paul S. and {in't Veld}, Pieter J. and Kohlmeyer, Axel and Moore, Stan G. and Nguyen, Trung Dac and Shan, Ray and Stevens, Mark J. and Tranchida, Julien and Trott, Christian and Plimpton, Steven J.}, + journal = {Comp. Phys. Comm.}, + volume = {271}, + pages = {108171}, + year = {2022}, + doi = {10.1016/j.cpc.2021.108171}, + url = {https://doi.org/10.1016/j.cpc.2021.108171} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +PPPM initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:342) + G vector (1/distance) = 0.26872465 + grid = 15 15 15 + stencil order = 5 + estimated absolute RMS force accuracy = 0.022820853 + estimated relative force accuracy = 6.872432e-05 + using double precision FFTW3 + 3d grid and FFT values/proc = 4312 960 +Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule +Current simulation parameters: initial step = 100, integration timestep = 2 +Updating atomic parameters (masses, charges, etc). +Re-initialized atom group for variable "one":0/0. 4 atoms: total mass = 15.035, total charge = -2.77556e-17. +Re-initialized atom group for variable "one":0/1. 1 atoms: total mass = 12.011, total charge = 0.51. +Re-initialized atom group for variable "two":0/0. 4 atoms: total mass = 15.035, total charge = 0.16. +Re-initialized atom group for variable "two":0/1. 1 atoms: total mass = 12.011, total charge = 0.51. +SHAKE stats (type/ave/delta/count) on step 100 +Bond: 4 1.11098 8.97155e-05 9 +Bond: 6 0.996996 1.00568e-05 6 +Bond: 8 1.08 6.02345e-06 7 +Bond: 10 1.111 1.84253e-05 8 +Bond: 12 1.08 7.2713e-06 9 +Bond: 14 0.959996 0 1 +Bond: 18 0.957198 3.36079e-05 1280 +Angle: 31 104.52 0.0030599 640 +Per MPI rank memory allocation (min/avg/max) = 16.02 | 16.22 | 16.41 Mbytes + Step Temp TotEng PotEng KinEng E_pair E_bond f_2 + 100 260.10613 -5292.6885 -6339.1215 1046.433 -6471.6734 25.362042 0.21987323 + 110 266.26438 -5341.1991 -6412.4073 1071.2082 -6552.7551 33.573173 1.9229657 + 120 262.66604 -5386.2387 -6442.9704 1056.7317 -6587.5483 29.859587 2.7124812 + 130 252.83379 -5422.5401 -6439.7157 1017.1756 -6580.4703 25.979343 1.2031591 + 140 253.85111 -5452.1837 -6473.4521 1021.2684 -6609.4826 26.071651 0.30585517 + 150 261.31816 -5490.4726 -6541.7816 1051.3091 -6646.6075 16.258823 6.9051008 + 160 255.7352 -5521.5941 -6550.4423 1028.8483 -6658.1373 19.717399 12.339679 + 170 253.42527 -5540.0942 -6559.6494 1019.5552 -6656.6678 23.293812 10.290217 + 180 248.51161 -5550.3254 -6550.1125 999.78704 -6661.4235 26.200127 3.4336036 + 190 250.80862 -5555.2555 -6564.2836 1009.0281 -6666.164 25.53634 3.3494286 +SHAKE stats (type/ave/delta/count) on step 200 +Bond: 4 1.111 1.81266e-06 9 +Bond: 6 0.997 7.79424e-07 6 +Bond: 8 1.08 1.08903e-06 7 +Bond: 10 1.111 2.96503e-07 8 +Bond: 12 1.08 4.69038e-07 9 +Bond: 14 0.960001 0 1 +Bond: 18 0.957201 3.76471e-06 1280 +Angle: 31 104.52 0.000411055 640 + 200 251.50475 -5557.4252 -6569.2539 1011.8288 -6674.0846 24.804906 7.1387572 +Saving collective variables state to "out.colvars.state". +Loop time of 0.238087 on 4 procs for 100 steps with 2004 atoms + +Performance: 72.578 ns/day, 0.331 hours/ns, 420.014 timesteps/s, 841.709 katom-step/s +99.4% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.17913 | 0.18408 | 0.19082 | 1.1 | 77.32 +Bond | 0.00019617 | 0.00044139 | 0.00071286 | 0.0 | 0.19 +Kspace | 0.016186 | 0.022449 | 0.02737 | 3.0 | 9.43 +Neigh | 0.018728 | 0.018753 | 0.018777 | 0.0 | 7.88 +Comm | 0.0052171 | 0.0055397 | 0.0058422 | 0.3 | 2.33 +Output | 0.00012326 | 0.00014453 | 0.00020506 | 0.0 | 0.06 +Modify | 0.0062505 | 0.0062725 | 0.0062944 | 0.0 | 2.63 +Other | | 0.0004069 | | | 0.17 + +Nlocal: 501 ave 513 max 481 min +Histogram: 1 0 0 0 0 0 1 0 1 1 +Nghost: 6556.5 ave 6608 max 6514 min +Histogram: 2 0 0 0 0 0 0 1 0 1 +Neighs: 177021 ave 182259 max 172089 min +Histogram: 2 0 0 0 0 0 0 0 1 1 + +Total # of neighbors = 708083 +Ave neighs/atom = 353.33483 +Ave special neighs/atom = 2.3403194 +Neighbor list builds = 7 +Dangerous builds = 0 + +fix 2 all colvars peptide.colvars input out.colvars.state output out2 +---------------------------------------------------------------------- +Initializing the collective variables module, version 2024-06-04. +Please cite Fiorin et al, Mol Phys 2013: + https://doi.org/10.1080/00268976.2013.813594 +as well as all other papers listed below for individual features used. +Please cite Fiorin et al, Mol Phys 2013: + https://doi.org/10.1080/00268976.2013.813594 +as well as all other papers listed below for individual features used. +Please cite Fiorin et al, Mol Phys 2013: + https://doi.org/10.1080/00268976.2013.813594 +as well as all other papers listed below for individual features used. +This version was built with the C++11 standard or higher. +Summary of compile-time features available in this build: + - SMP parallelism: enabled (num. threads = 1) + - Lepton custom functions: available + - Tcl interpreter: not available +Using LAMMPS interface, version "2024-07-05". +Setting initial step number from MD engine: 200 + +run 100 +PPPM initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:342) + G vector (1/distance) = 0.26872465 + grid = 15 15 15 + stencil order = 5 + estimated absolute RMS force accuracy = 0.022820853 + estimated relative force accuracy = 6.872432e-05 + using double precision FFTW3 + 3d grid and FFT values/proc = 4312 960 +Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule +Will read input state from file "out.colvars.state"---------------------------------------------------------------------- +Reading new configuration from file "peptide.colvars": +# units = "" [default] +# smp = on [default] +# colvarsTrajFrequency = 1 +# colvarsRestartFrequency = 1000 +# scriptedColvarForces = off [default] +# scriptingAfterBiases = off [default] +---------------------------------------------------------------------- + Initializing a new collective variable. + # name = "one" + Initializing a new "distance" component. + # name = "" [default] + # componentCoeff = 1 [default] + # componentExp = 1 [default] + # period = 0 [default] + # wrapAround = 0 [default] + # forceNoPBC = off [default] + # scalable = on [default] + Initializing atom group "group1". + # name = "" [default] + # centerToOrigin = off [default] + # centerToReference = off [default] + # rotateToReference = off [default] + # atomsOfGroup = "" [default] + # indexGroup = "" [default] + # psfSegID = [default] + # atomsFile = "" [default] + # dummyAtom = ( 0 , 0 , 0 ) [default] + # enableFitGradients = on [default] + # printAtomIDs = off [default] + Atom group "group1" defined with 4 atoms requested. + Initializing atom group "group2". + # name = "" [default] + # centerToOrigin = off [default] + # centerToReference = off [default] + # rotateToReference = off [default] + # atomsOfGroup = "" [default] + # indexGroup = "" [default] + # psfSegID = [default] + # atomsFile = "" [default] + # dummyAtom = ( 0 , 0 , 0 ) [default] + # enableFitGradients = on [default] + # printAtomIDs = off [default] + Atom group "group2" defined with 1 atoms requested. + # oneSiteSystemForce = off [default] + # oneSiteTotalForce = off [default] + All components initialized. + # timeStepFactor = 1 [default] + # width = 1 [default] + # lowerBoundary = 0 [default] + # upperBoundary = 1 [default] + # hardLowerBoundary = on [default] + # hardUpperBoundary = off [default] + # expandBoundaries = off [default] + # extendedLagrangian = off [default] + # outputValue = on [default] + # outputVelocity = off [default] + # outputTotalForce = off [default] + # outputAppliedForce = off [default] + # subtractAppliedForce = off [default] + # runAve = off [default] + # corrFunc = off [default] +---------------------------------------------------------------------- + Initializing a new collective variable. + # name = "two" + Initializing a new "distance" component. + # name = "" [default] + # componentCoeff = 1 [default] + # componentExp = 1 [default] + # period = 0 [default] + # wrapAround = 0 [default] + # forceNoPBC = off [default] + # scalable = on [default] + Initializing atom group "group1". + # name = "" [default] + # centerToOrigin = off [default] + # centerToReference = off [default] + # rotateToReference = off [default] + # atomsOfGroup = "" [default] + # indexGroup = "" [default] + # psfSegID = [default] + # atomsFile = "" [default] + # dummyAtom = ( 0 , 0 , 0 ) [default] + # enableFitGradients = on [default] + # printAtomIDs = off [default] + Atom group "group1" defined with 4 atoms requested. + Initializing atom group "group2". + # name = "" [default] + # centerToOrigin = off [default] + # centerToReference = off [default] + # rotateToReference = off [default] + # atomsOfGroup = "" [default] + # indexGroup = "" [default] + # psfSegID = [default] + # atomsFile = "" [default] + # dummyAtom = ( 0 , 0 , 0 ) [default] + # enableFitGradients = on [default] + # printAtomIDs = off [default] + Atom group "group2" defined with 1 atoms requested. + # oneSiteSystemForce = off [default] + # oneSiteTotalForce = off [default] + All components initialized. + # timeStepFactor = 1 [default] + # width = 1 [default] + # lowerBoundary = 0 [default] + # upperBoundary = 1 [default] + # hardLowerBoundary = on [default] + # hardUpperBoundary = off [default] + # expandBoundaries = off [default] + # extendedLagrangian = off [default] + # outputValue = on [default] + # outputVelocity = off [default] + # outputTotalForce = off [default] + # outputAppliedForce = off [default] + # subtractAppliedForce = off [default] + # runAve = off [default] + # corrFunc = off [default] +---------------------------------------------------------------------- +Collective variables initialized, 2 in total. +---------------------------------------------------------------------- + Initializing a new "harmonic" instance. + # name = "h_pot" + # colvars = { one, two } + # stepZeroData = off [default] + # outputEnergy = off [default] + # outputFreq = 1000 [default] + # timeStepFactor = 1 [default] + # writeTISamples = off [default] + # writeTIPMF = off [default] + # centers = { 10, 10 } + # targetCenters = { 10, 10 } [default] + # outputCenters = off [default] + # forceConstant = 100 + # decoupling = off [default] + # targetForceConstant = -1 [default] + The force constant for colvar "one" will be rescaled to 100 according to the specified width (1). + The force constant for colvar "two" will be rescaled to 100 according to the specified width (1). +---------------------------------------------------------------------- +Collective variables biases initialized, 1 in total. +---------------------------------------------------------------------- +Collective variables module (re)initialized. +---------------------------------------------------------------------- +Current simulation parameters: initial step = 200, integration timestep = 2 +Updating atomic parameters (masses, charges, etc). +Re-initialized atom group for variable "one":0/0. 4 atoms: total mass = 15.035, total charge = -2.77556e-17. +Re-initialized atom group for variable "one":0/1. 1 atoms: total mass = 12.011, total charge = 0.51. +Re-initialized atom group for variable "two":0/0. 4 atoms: total mass = 15.035, total charge = 0.16. +Re-initialized atom group for variable "two":0/1. 1 atoms: total mass = 12.011, total charge = 0.51. +---------------------------------------------------------------------- +Loading state from text file "out.colvars.state". + Restarting collective variable "one" from value: 10.0128 + Restarting collective variable "two" from value: 9.62236 + Restarted harmonic bias "h_pot" with step number 200. +---------------------------------------------------------------------- +The final output state file will be "out2.colvars.state". +SHAKE stats (type/ave/delta/count) on step 200 +Bond: 4 1.111 1.81266e-06 9 +Bond: 6 0.997 7.79424e-07 6 +Bond: 8 1.08 1.08903e-06 7 +Bond: 10 1.111 2.96503e-07 8 +Bond: 12 1.08 4.69038e-07 9 +Bond: 14 0.960001 0 1 +Bond: 18 0.957201 3.76471e-06 1280 +Angle: 31 104.52 0.000411055 640 +Per MPI rank memory allocation (min/avg/max) = 16.02 | 16.22 | 16.41 Mbytes + Step Temp TotEng PotEng KinEng E_pair E_bond f_2 + 200 251.50475 -5557.4252 -6569.2539 1011.8288 -6674.0846 24.804906 7.1387572 + 210 253.15302 -5538.5615 -6557.0215 1018.4599 -6672.0498 37.676621 0.61219488 + 220 245.19621 -5522.5191 -6508.9679 986.44887 -6628.1899 36.657688 0.048643387 + 230 258.69885 -5495.7275 -6536.4989 1040.7713 -6658.2886 34.857911 0.22092559 + 240 260.79633 -5469.8678 -6519.0775 1049.2097 -6624.18 31.576952 3.7574815 + 250 269.07527 -5438.3946 -6520.9113 1082.5167 -6616.4382 25.447675 8.6600023 + 260 266.01046 -5397.3485 -6467.5352 1070.1867 -6580.2896 26.871919 8.3323104 + 270 272.81307 -5350.8819 -6448.4362 1097.5543 -6563.8228 23.114196 10.973132 + 280 279.42265 -5307.9799 -6432.1251 1124.1452 -6557.3368 33.644022 8.5490489 + 290 286.85168 -5260.841 -6414.874 1154.033 -6515.6797 28.574838 5.9100102 +SHAKE stats (type/ave/delta/count) on step 300 +Bond: 4 1.111 1.79793e-05 9 +Bond: 6 0.997005 1.02512e-05 6 +Bond: 8 1.08 1.85103e-05 7 +Bond: 10 1.111 9.9884e-06 8 +Bond: 12 1.08 8.84114e-06 9 +Bond: 14 0.960008 0 1 +Bond: 18 0.957203 1.8445e-05 1280 +Angle: 31 104.52 0.00168383 640 + 300 291.52793 -5216.288 -6389.1341 1172.846 -6503.1275 27.88915 2.2482428 +Saving collective variables state to "out2.colvars.state". +Loop time of 0.245933 on 4 procs for 100 steps with 2004 atoms + +Performance: 70.263 ns/day, 0.342 hours/ns, 406.614 timesteps/s, 814.854 katom-step/s +99.6% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.17862 | 0.18666 | 0.19126 | 1.2 | 75.90 +Bond | 0.00021974 | 0.00048505 | 0.00077708 | 0.0 | 0.20 +Kspace | 0.018338 | 0.02317 | 0.031148 | 3.4 | 9.42 +Neigh | 0.022128 | 0.022183 | 0.022222 | 0.0 | 9.02 +Comm | 0.0059137 | 0.0060593 | 0.0064247 | 0.3 | 2.46 +Output | 0.00014648 | 0.00015946 | 0.00019596 | 0.0 | 0.06 +Modify | 0.0067012 | 0.00674 | 0.0067814 | 0.0 | 2.74 +Other | | 0.0004738 | | | 0.19 + +Nlocal: 501 ave 513 max 472 min +Histogram: 1 0 0 0 0 0 0 0 0 3 +Nghost: 6612.75 ave 6681 max 6561 min +Histogram: 1 1 0 0 0 1 0 0 0 1 +Neighs: 177038 ave 180136 max 170218 min +Histogram: 1 0 0 0 0 0 0 1 0 2 + +Total # of neighbors = 708152 +Ave neighs/atom = 353.36926 +Ave special neighs/atom = 2.3403194 +Neighbor list builds = 8 +Dangerous builds = 0 + +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/colvars/log.5Aug24.peptide-colvars2.g++.1 b/examples/PACKAGES/colvars/log.5Aug24.peptide-colvars2.g++.1 new file mode 100644 index 0000000000..7777c152fb --- /dev/null +++ b/examples/PACKAGES/colvars/log.5Aug24.peptide-colvars2.g++.1 @@ -0,0 +1,344 @@ +LAMMPS (27 Jun 2024) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# Solvated 5-mer peptide + +units real +atom_style full + +pair_style lj/charmm/coul/long 8.0 10.0 10.0 +bond_style harmonic +angle_style charmm +dihedral_style charmm +improper_style harmonic +kspace_style pppm 0.0001 + +read_data data.peptide +Reading data file ... + orthogonal box = (36.840194 41.013691 29.768095) to (64.21156 68.385058 57.139462) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 2004 atoms + reading velocities ... + 2004 velocities + scanning bonds ... + 3 = max bonds/atom + scanning angles ... + 6 = max angles/atom + scanning dihedrals ... + 14 = max dihedrals/atom + scanning impropers ... + 1 = max impropers/atom + orthogonal box = (36.840194 41.013691 29.768095) to (64.21156 68.385058 57.139462) + 1 by 1 by 1 MPI processor grid + reading bonds ... + 1365 bonds + reading angles ... + 786 angles + reading dihedrals ... + 207 dihedrals + reading impropers ... + 12 impropers +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 4 = max # of 1-2 neighbors + 7 = max # of 1-3 neighbors + 14 = max # of 1-4 neighbors + 18 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.012 seconds + +neighbor 2.0 bin +neigh_modify delay 5 + +timestep 2.0 + +group peptide type <= 12 +84 atoms in group peptide +group one id 2 4 5 6 +4 atoms in group one +group two id 80 82 83 84 +4 atoms in group two +group ref id 37 +1 atoms in group ref +group colvar union one two ref +9 atoms in group colvar + +fix 1 all nvt temp 275.0 275.0 100.0 tchain 1 + +shell "rm -f peptide2.colvars.*" +fix 2 all colvars peptide.colvars2 output peptide2 +---------------------------------------------------------------------- +Initializing the collective variables module, version 2024-06-04. +Please cite Fiorin et al, Mol Phys 2013: + https://doi.org/10.1080/00268976.2013.813594 +as well as all other papers listed below for individual features used. +Please cite Fiorin et al, Mol Phys 2013: + https://doi.org/10.1080/00268976.2013.813594 +as well as all other papers listed below for individual features used. +Please cite Fiorin et al, Mol Phys 2013: + https://doi.org/10.1080/00268976.2013.813594 +as well as all other papers listed below for individual features used. +This version was built with the C++11 standard or higher. +Summary of compile-time features available in this build: + - SMP parallelism: enabled (num. threads = 1) + - Lepton custom functions: available + - Tcl interpreter: not available +Using LAMMPS interface, version "2024-07-05". + +fix 4 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31 +Finding SHAKE clusters ... + 19 = # of size 2 clusters + 6 = # of size 3 clusters + 3 = # of size 4 clusters + 640 = # of frozen angles + find clusters CPU = 0.000 seconds + +#dump 1 colvar custom 1 dump.colvar2.lammpstrj id xu yu zu fx fy fz +#dump_modify 1 sort id + +thermo_style custom step temp etotal pe ke epair ebond f_2 +thermo 10 + + +run 100 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- Type Label Framework: https://doi.org/10.1021/acs.jpcb.3c08419 + +@Article{Gissinger24, + author = {Jacob R. Gissinger, Ilia Nikiforov, Yaser Afshar, Brendon Waters, Moon-ki Choi, Daniel S. Karls, Alexander Stukowski, Wonpil Im, Hendrik Heinz, Axel Kohlmeyer, and Ellad B. Tadmor}, + title = {Type Label Framework for Bonded Force Fields in LAMMPS}, + journal = {J. Phys. Chem. B}, + year = 2024, + volume = 128, + number = 13, + pages = {3282–-3297} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +PPPM initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:342) + G vector (1/distance) = 0.26872465 + grid = 15 15 15 + stencil order = 5 + estimated absolute RMS force accuracy = 0.022820853 + estimated relative force accuracy = 6.872432e-05 + using double precision FFTW3 + 3d grid and FFT values/proc = 10648 3375 +Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 5 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12 + ghost atom cutoff = 12 + binsize = 6, bins = 5 5 5 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/charmm/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard +---------------------------------------------------------------------- +Reading new configuration from file "peptide.colvars2": +# units = "" [default] +# smp = on [default] +# colvarsTrajFrequency = 1 +# colvarsRestartFrequency = 1000 +# scriptedColvarForces = off [default] +# scriptingAfterBiases = off [default] +---------------------------------------------------------------------- + Initializing a new collective variable. + # name = "one" + Initializing a new "distance" component. + # name = "" [default] + # componentCoeff = 1 [default] + # componentExp = 1 [default] + # period = 0 [default] + # wrapAround = 0 [default] + # forceNoPBC = off [default] + # scalable = on [default] + Initializing atom group "group1". + # name = "" [default] + # centerToOrigin = off [default] + # centerToReference = off [default] + # rotateToReference = off [default] + # atomsOfGroup = "" [default] + # indexGroup = "" [default] + # psfSegID = [default] + # atomsFile = "" [default] + # dummyAtom = ( 0 , 0 , 0 ) [default] + # enableFitGradients = on [default] + # printAtomIDs = off [default] + Atom group "group1" defined with 4 atoms requested. + Initializing atom group "group2". + # name = "" [default] + # centerToOrigin = off [default] + # centerToReference = off [default] + # rotateToReference = off [default] + # atomsOfGroup = "" [default] + # indexGroup = "" [default] + # psfSegID = [default] + # atomsFile = "" [default] + # dummyAtom = ( 0 , 0 , 0 ) [default] + # enableFitGradients = on [default] + # printAtomIDs = off [default] + Atom group "group2" defined with 4 atoms requested. + # oneSiteSystemForce = off [default] + # oneSiteTotalForce = off [default] + All components initialized. + # timeStepFactor = 1 [default] + # width = 1 [default] + # lowerBoundary = 0 [default] + # upperBoundary = 1 [default] + # hardLowerBoundary = on [default] + # hardUpperBoundary = off [default] + # expandBoundaries = off [default] + # extendedLagrangian = off [default] + # outputValue = on [default] + # outputVelocity = off [default] + # outputTotalForce = off [default] + # outputAppliedForce = off [default] + # subtractAppliedForce = off [default] + # runAve = off [default] + # corrFunc = off [default] +---------------------------------------------------------------------- +Collective variables initialized, 1 in total. +---------------------------------------------------------------------- + Initializing a new "harmonic" instance. + # name = "h_pot" + # colvars = { one } + # stepZeroData = off [default] + # outputEnergy = off [default] + # outputFreq = 1000 [default] + # timeStepFactor = 1 [default] + # writeTISamples = off [default] + # writeTIPMF = off [default] + # centers = { 10 } + # targetCenters = { 10 } [default] + # outputCenters = off [default] + # forceConstant = 100 + # decoupling = off [default] + # targetForceConstant = -1 [default] + The force constant for colvar "one" will be rescaled to 100 according to the specified width (1). +---------------------------------------------------------------------- +Collective variables biases initialized, 1 in total. +---------------------------------------------------------------------- +Collective variables module (re)initialized. +---------------------------------------------------------------------- +Current simulation parameters: initial step = 0, integration timestep = 2 +Updating atomic parameters (masses, charges, etc). +Re-initialized atom group for variable "one":0/0. 4 atoms: total mass = 15.035, total charge = -2.77556e-17. +Re-initialized atom group for variable "one":0/1. 4 atoms: total mass = 15.035, total charge = 0.16. +The final output state file will be "peptide2.colvars.state". +Synchronizing (emptying the buffer of) trajectory file "peptide2.colvars.traj". +SHAKE stats (type/ave/delta/count) on step 0 +Bond: 4 1.111 1.44264e-05 9 +Bond: 6 0.996998 7.26967e-06 6 +Bond: 8 1.08 1.32536e-05 7 +Bond: 10 1.111 1.22749e-05 8 +Bond: 12 1.08 1.11767e-05 9 +Bond: 14 0.96 0 1 +Bond: 18 0.957206 4.37979e-05 1280 +Angle: 31 104.519 0.00396029 640 +Per MPI rank memory allocation (min/avg/max) = 19.03 | 19.03 | 19.03 Mbytes + Step Temp TotEng PotEng KinEng E_pair E_bond f_2 + 0 282.10052 -5237.458 -6372.3766 1134.9186 -6442.768 16.557152 273.74323 + 10 333.47919 -4982.3968 -6324.0169 1341.6201 -6400.4223 21.367762 12.393263 + 20 309.56902 -4999.4978 -6244.9249 1245.4271 -6401.6981 43.59542 13.004314 + 30 316.9763 -5025.5662 -6300.7935 1275.2273 -6422.5375 27.323196 6.7589585 + 40 297.55779 -5088.2204 -6285.3252 1197.1047 -6395.375 13.6769 25.625024 + 50 296.79994 -5117.2966 -6311.3525 1194.0558 -6451.8309 30.631241 5.3320863 + 60 281.72778 -5188.4969 -6321.9159 1133.419 -6427.8856 26.287723 20.574037 + 70 277.26053 -5224.8434 -6340.2902 1115.4468 -6447.8521 27.742893 0.69420283 + 80 268.01484 -5281.8509 -6360.1014 1078.2505 -6496.6086 20.300754 5.2607186 + 90 270.43472 -5334.0835 -6422.0694 1087.9859 -6563.2511 39.846095 1.1832272 +SHAKE stats (type/ave/delta/count) on step 100 +Bond: 4 1.11096 0.000191462 9 +Bond: 6 0.996989 3.55508e-05 6 +Bond: 8 1.08 9.0997e-06 7 +Bond: 10 1.111 1.58544e-05 8 +Bond: 12 1.08 5.80604e-06 9 +Bond: 14 0.959997 0 1 +Bond: 18 0.957198 2.92445e-05 1280 +Angle: 31 104.52 0.00239923 640 + 100 260.35636 -5387.2284 -6434.6681 1047.4397 -6534.1956 20.246866 0.075048487 +Saving collective variables state to "peptide2.colvars.state". +Loop time of 0.907882 on 1 procs for 100 steps with 2004 atoms + +Performance: 19.033 ns/day, 1.261 hours/ns, 110.146 timesteps/s, 220.734 katom-step/s +99.7% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.71563 | 0.71563 | 0.71563 | 0.0 | 78.82 +Bond | 0.0013267 | 0.0013267 | 0.0013267 | 0.0 | 0.15 +Kspace | 0.042157 | 0.042157 | 0.042157 | 0.0 | 4.64 +Neigh | 0.13452 | 0.13452 | 0.13452 | 0.0 | 14.82 +Comm | 0.0034995 | 0.0034995 | 0.0034995 | 0.0 | 0.39 +Output | 0.00014584 | 0.00014584 | 0.00014584 | 0.0 | 0.02 +Modify | 0.010115 | 0.010115 | 0.010115 | 0.0 | 1.11 +Other | | 0.0004888 | | | 0.05 + +Nlocal: 2004 ave 2004 max 2004 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 11143 ave 11143 max 11143 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 708234 ave 708234 max 708234 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 708234 +Ave neighs/atom = 353.41018 +Ave special neighs/atom = 2.3403194 +Neighbor list builds = 13 +Dangerous builds = 1 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- Colvars module (Fiorin2013, plus other works listed for specific features) + + +% Colvars module: +% Colvars-LAMMPS interface: +% Harmonic colvar bias implementation: +% Optimal rotation via flexible fitting: +% distance colvar component: + +@article{Fiorin2013, + author = {Fiorin, Giacomo and Klein, Michael L.{} and H\'enin, J\'er\^ome}, + title = {Using collective variables to drive molecular dynamics simulations}, + journal = {Mol. Phys.}, + year = {2013}, + volume = {111}, + number = {22-23}, + pages = {3345--3362}, + publisher = {Taylor & Francis}, + doi = {10.1080/00268976.2013.813594}, + url = {https://doi.org/10.1080/00268976.2013.813594} +} + + +% LAMMPS engine: + +@article{Thompson2022, + title = {{LAMMPS} - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales}, + author = {Thompson, Aidan P. and Aktulga, H. Metin and Berger, Richard and Bolintineanu, Dan S. and Brown, W. Michael and Crozier, Paul S. and {in't Veld}, Pieter J. and Kohlmeyer, Axel and Moore, Stan G. and Nguyen, Trung Dac and Shan, Ray and Stevens, Mark J. and Tranchida, Julien and Trott, Christian and Plimpton, Steven J.}, + journal = {Comp. Phys. Comm.}, + volume = {271}, + pages = {108171}, + year = {2022}, + doi = {10.1016/j.cpc.2021.108171}, + url = {https://doi.org/10.1016/j.cpc.2021.108171} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/colvars/log.5Aug24.peptide-colvars2.g++.4 b/examples/PACKAGES/colvars/log.5Aug24.peptide-colvars2.g++.4 new file mode 100644 index 0000000000..9aa28f51d5 --- /dev/null +++ b/examples/PACKAGES/colvars/log.5Aug24.peptide-colvars2.g++.4 @@ -0,0 +1,344 @@ +LAMMPS (27 Jun 2024) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# Solvated 5-mer peptide + +units real +atom_style full + +pair_style lj/charmm/coul/long 8.0 10.0 10.0 +bond_style harmonic +angle_style charmm +dihedral_style charmm +improper_style harmonic +kspace_style pppm 0.0001 + +read_data data.peptide +Reading data file ... + orthogonal box = (36.840194 41.013691 29.768095) to (64.21156 68.385058 57.139462) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 2004 atoms + reading velocities ... + 2004 velocities + scanning bonds ... + 3 = max bonds/atom + scanning angles ... + 6 = max angles/atom + scanning dihedrals ... + 14 = max dihedrals/atom + scanning impropers ... + 1 = max impropers/atom + orthogonal box = (36.840194 41.013691 29.768095) to (64.21156 68.385058 57.139462) + 1 by 2 by 2 MPI processor grid + reading bonds ... + 1365 bonds + reading angles ... + 786 angles + reading dihedrals ... + 207 dihedrals + reading impropers ... + 12 impropers +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 4 = max # of 1-2 neighbors + 7 = max # of 1-3 neighbors + 14 = max # of 1-4 neighbors + 18 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.011 seconds + +neighbor 2.0 bin +neigh_modify delay 5 + +timestep 2.0 + +group peptide type <= 12 +84 atoms in group peptide +group one id 2 4 5 6 +4 atoms in group one +group two id 80 82 83 84 +4 atoms in group two +group ref id 37 +1 atoms in group ref +group colvar union one two ref +9 atoms in group colvar + +fix 1 all nvt temp 275.0 275.0 100.0 tchain 1 + +shell "rm -f peptide2.colvars.*" +fix 2 all colvars peptide.colvars2 output peptide2 +---------------------------------------------------------------------- +Initializing the collective variables module, version 2024-06-04. +Please cite Fiorin et al, Mol Phys 2013: + https://doi.org/10.1080/00268976.2013.813594 +as well as all other papers listed below for individual features used. +Please cite Fiorin et al, Mol Phys 2013: + https://doi.org/10.1080/00268976.2013.813594 +as well as all other papers listed below for individual features used. +Please cite Fiorin et al, Mol Phys 2013: + https://doi.org/10.1080/00268976.2013.813594 +as well as all other papers listed below for individual features used. +This version was built with the C++11 standard or higher. +Summary of compile-time features available in this build: + - SMP parallelism: enabled (num. threads = 1) + - Lepton custom functions: available + - Tcl interpreter: not available +Using LAMMPS interface, version "2024-07-05". + +fix 4 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31 +Finding SHAKE clusters ... + 19 = # of size 2 clusters + 6 = # of size 3 clusters + 3 = # of size 4 clusters + 640 = # of frozen angles + find clusters CPU = 0.000 seconds + +#dump 1 colvar custom 1 dump.colvar2.lammpstrj id xu yu zu fx fy fz +#dump_modify 1 sort id + +thermo_style custom step temp etotal pe ke epair ebond f_2 +thermo 10 + + +run 100 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- Type Label Framework: https://doi.org/10.1021/acs.jpcb.3c08419 + +@Article{Gissinger24, + author = {Jacob R. Gissinger, Ilia Nikiforov, Yaser Afshar, Brendon Waters, Moon-ki Choi, Daniel S. Karls, Alexander Stukowski, Wonpil Im, Hendrik Heinz, Axel Kohlmeyer, and Ellad B. Tadmor}, + title = {Type Label Framework for Bonded Force Fields in LAMMPS}, + journal = {J. Phys. Chem. B}, + year = 2024, + volume = 128, + number = 13, + pages = {3282–-3297} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +PPPM initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:342) + G vector (1/distance) = 0.26872465 + grid = 15 15 15 + stencil order = 5 + estimated absolute RMS force accuracy = 0.022820853 + estimated relative force accuracy = 6.872432e-05 + using double precision FFTW3 + 3d grid and FFT values/proc = 4312 960 +Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 5 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12 + ghost atom cutoff = 12 + binsize = 6, bins = 5 5 5 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/charmm/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard +---------------------------------------------------------------------- +Reading new configuration from file "peptide.colvars2": +# units = "" [default] +# smp = on [default] +# colvarsTrajFrequency = 1 +# colvarsRestartFrequency = 1000 +# scriptedColvarForces = off [default] +# scriptingAfterBiases = off [default] +---------------------------------------------------------------------- + Initializing a new collective variable. + # name = "one" + Initializing a new "distance" component. + # name = "" [default] + # componentCoeff = 1 [default] + # componentExp = 1 [default] + # period = 0 [default] + # wrapAround = 0 [default] + # forceNoPBC = off [default] + # scalable = on [default] + Initializing atom group "group1". + # name = "" [default] + # centerToOrigin = off [default] + # centerToReference = off [default] + # rotateToReference = off [default] + # atomsOfGroup = "" [default] + # indexGroup = "" [default] + # psfSegID = [default] + # atomsFile = "" [default] + # dummyAtom = ( 0 , 0 , 0 ) [default] + # enableFitGradients = on [default] + # printAtomIDs = off [default] + Atom group "group1" defined with 4 atoms requested. + Initializing atom group "group2". + # name = "" [default] + # centerToOrigin = off [default] + # centerToReference = off [default] + # rotateToReference = off [default] + # atomsOfGroup = "" [default] + # indexGroup = "" [default] + # psfSegID = [default] + # atomsFile = "" [default] + # dummyAtom = ( 0 , 0 , 0 ) [default] + # enableFitGradients = on [default] + # printAtomIDs = off [default] + Atom group "group2" defined with 4 atoms requested. + # oneSiteSystemForce = off [default] + # oneSiteTotalForce = off [default] + All components initialized. + # timeStepFactor = 1 [default] + # width = 1 [default] + # lowerBoundary = 0 [default] + # upperBoundary = 1 [default] + # hardLowerBoundary = on [default] + # hardUpperBoundary = off [default] + # expandBoundaries = off [default] + # extendedLagrangian = off [default] + # outputValue = on [default] + # outputVelocity = off [default] + # outputTotalForce = off [default] + # outputAppliedForce = off [default] + # subtractAppliedForce = off [default] + # runAve = off [default] + # corrFunc = off [default] +---------------------------------------------------------------------- +Collective variables initialized, 1 in total. +---------------------------------------------------------------------- + Initializing a new "harmonic" instance. + # name = "h_pot" + # colvars = { one } + # stepZeroData = off [default] + # outputEnergy = off [default] + # outputFreq = 1000 [default] + # timeStepFactor = 1 [default] + # writeTISamples = off [default] + # writeTIPMF = off [default] + # centers = { 10 } + # targetCenters = { 10 } [default] + # outputCenters = off [default] + # forceConstant = 100 + # decoupling = off [default] + # targetForceConstant = -1 [default] + The force constant for colvar "one" will be rescaled to 100 according to the specified width (1). +---------------------------------------------------------------------- +Collective variables biases initialized, 1 in total. +---------------------------------------------------------------------- +Collective variables module (re)initialized. +---------------------------------------------------------------------- +Current simulation parameters: initial step = 0, integration timestep = 2 +Updating atomic parameters (masses, charges, etc). +Re-initialized atom group for variable "one":0/0. 4 atoms: total mass = 15.035, total charge = -2.77556e-17. +Re-initialized atom group for variable "one":0/1. 4 atoms: total mass = 15.035, total charge = 0.16. +The final output state file will be "peptide2.colvars.state". +Synchronizing (emptying the buffer of) trajectory file "peptide2.colvars.traj". +SHAKE stats (type/ave/delta/count) on step 0 +Bond: 4 1.111 1.44264e-05 9 +Bond: 6 0.996998 7.26967e-06 6 +Bond: 8 1.08 1.32536e-05 7 +Bond: 10 1.111 1.22749e-05 8 +Bond: 12 1.08 1.11767e-05 9 +Bond: 14 0.96 0 1 +Bond: 18 0.957206 4.37979e-05 1280 +Angle: 31 104.519 0.00396029 640 +Per MPI rank memory allocation (min/avg/max) = 16.02 | 16.22 | 16.41 Mbytes + Step Temp TotEng PotEng KinEng E_pair E_bond f_2 + 0 282.10052 -5237.458 -6372.3766 1134.9186 -6442.768 16.557152 273.74323 + 10 333.47919 -4982.3968 -6324.0169 1341.6201 -6400.4223 21.367762 12.393263 + 20 309.56902 -4999.4978 -6244.9249 1245.4271 -6401.6981 43.59542 13.004314 + 30 316.9763 -5025.5662 -6300.7935 1275.2273 -6422.5375 27.323196 6.7589585 + 40 297.55779 -5088.2204 -6285.3252 1197.1047 -6395.375 13.6769 25.625024 + 50 296.79994 -5117.2966 -6311.3525 1194.0558 -6451.8309 30.631241 5.3320863 + 60 281.72778 -5188.4969 -6321.9159 1133.419 -6427.8856 26.287723 20.574037 + 70 277.26053 -5224.8434 -6340.2902 1115.4468 -6447.8521 27.742893 0.69420283 + 80 268.01484 -5281.8509 -6360.1014 1078.2505 -6496.6086 20.300754 5.2607186 + 90 270.43472 -5334.0835 -6422.0694 1087.9859 -6563.2511 39.846095 1.1832272 +SHAKE stats (type/ave/delta/count) on step 100 +Bond: 4 1.11096 0.000191462 9 +Bond: 6 0.996989 3.55508e-05 6 +Bond: 8 1.08 9.0997e-06 7 +Bond: 10 1.111 1.58544e-05 8 +Bond: 12 1.08 5.80604e-06 9 +Bond: 14 0.959997 0 1 +Bond: 18 0.957198 2.92445e-05 1280 +Angle: 31 104.52 0.00239923 640 + 100 260.35636 -5387.2284 -6434.6681 1047.4397 -6534.1956 20.246866 0.075048487 +Saving collective variables state to "peptide2.colvars.state". +Loop time of 0.253421 on 4 procs for 100 steps with 2004 atoms + +Performance: 68.187 ns/day, 0.352 hours/ns, 394.600 timesteps/s, 790.779 katom-step/s +99.6% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.1771 | 0.18185 | 0.18625 | 0.8 | 71.76 +Bond | 0.00028771 | 0.00056007 | 0.00087366 | 0.0 | 0.22 +Kspace | 0.017434 | 0.021451 | 0.026345 | 2.4 | 8.46 +Neigh | 0.035481 | 0.035495 | 0.035512 | 0.0 | 14.01 +Comm | 0.0064003 | 0.0065098 | 0.0065994 | 0.1 | 2.57 +Output | 0.00012417 | 0.00013888 | 0.00018109 | 0.0 | 0.05 +Modify | 0.0069389 | 0.0069521 | 0.0069617 | 0.0 | 2.74 +Other | | 0.0004667 | | | 0.18 + +Nlocal: 501 ave 513 max 494 min +Histogram: 1 1 0 1 0 0 0 0 0 1 +Nghost: 6572.5 ave 6593 max 6548 min +Histogram: 1 0 1 0 0 0 0 0 0 2 +Neighs: 177058 ave 181778 max 174301 min +Histogram: 2 0 0 0 1 0 0 0 0 1 + +Total # of neighbors = 708234 +Ave neighs/atom = 353.41018 +Ave special neighs/atom = 2.3403194 +Neighbor list builds = 13 +Dangerous builds = 1 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- Colvars module (Fiorin2013, plus other works listed for specific features) + + +% Colvars module: +% Colvars-LAMMPS interface: +% Harmonic colvar bias implementation: +% Optimal rotation via flexible fitting: +% distance colvar component: + +@article{Fiorin2013, + author = {Fiorin, Giacomo and Klein, Michael L.{} and H\'enin, J\'er\^ome}, + title = {Using collective variables to drive molecular dynamics simulations}, + journal = {Mol. Phys.}, + year = {2013}, + volume = {111}, + number = {22-23}, + pages = {3345--3362}, + publisher = {Taylor & Francis}, + doi = {10.1080/00268976.2013.813594}, + url = {https://doi.org/10.1080/00268976.2013.813594} +} + + +% LAMMPS engine: + +@article{Thompson2022, + title = {{LAMMPS} - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales}, + author = {Thompson, Aidan P. and Aktulga, H. Metin and Berger, Richard and Bolintineanu, Dan S. and Brown, W. Michael and Crozier, Paul S. and {in't Veld}, Pieter J. and Kohlmeyer, Axel and Moore, Stan G. and Nguyen, Trung Dac and Shan, Ray and Stevens, Mark J. and Tranchida, Julien and Trott, Christian and Plimpton, Steven J.}, + journal = {Comp. Phys. Comm.}, + volume = {271}, + pages = {108171}, + year = {2022}, + doi = {10.1016/j.cpc.2021.108171}, + url = {https://doi.org/10.1016/j.cpc.2021.108171} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/colvars/log.5Aug24.peptide-spring.g++.1 b/examples/PACKAGES/colvars/log.5Aug24.peptide-spring.g++.1 new file mode 100644 index 0000000000..322fac3afa --- /dev/null +++ b/examples/PACKAGES/colvars/log.5Aug24.peptide-spring.g++.1 @@ -0,0 +1,194 @@ +LAMMPS (27 Jun 2024) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# Solvated 5-mer peptide + +units real +atom_style full + +pair_style lj/charmm/coul/long 8.0 10.0 10.0 +bond_style harmonic +angle_style charmm +dihedral_style charmm +improper_style harmonic +kspace_style pppm 0.0001 + +read_data data.peptide +Reading data file ... + orthogonal box = (36.840194 41.013691 29.768095) to (64.21156 68.385058 57.139462) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 2004 atoms + reading velocities ... + 2004 velocities + scanning bonds ... + 3 = max bonds/atom + scanning angles ... + 6 = max angles/atom + scanning dihedrals ... + 14 = max dihedrals/atom + scanning impropers ... + 1 = max impropers/atom + orthogonal box = (36.840194 41.013691 29.768095) to (64.21156 68.385058 57.139462) + 1 by 1 by 1 MPI processor grid + reading bonds ... + 1365 bonds + reading angles ... + 786 angles + reading dihedrals ... + 207 dihedrals + reading impropers ... + 12 impropers +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 4 = max # of 1-2 neighbors + 7 = max # of 1-3 neighbors + 14 = max # of 1-4 neighbors + 18 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.012 seconds + +neighbor 2.0 bin +neigh_modify delay 5 + +timestep 2.0 + +group peptide type <= 12 +84 atoms in group peptide +group one id 2 4 5 6 +4 atoms in group one +group two id 80 82 83 84 +4 atoms in group two +group ref id 37 +1 atoms in group ref +group colvar union one two ref +9 atoms in group colvar + +fix 1 all nvt temp 275.0 275.0 100.0 tchain 1 + +fix 3a one spring couple ref 100.0 0.0 0.0 0.0 10.0 +fix 3b two spring couple ref 100.0 0.0 0.0 0.0 10.0 + +fix 2a ref setforce 0.0 0.0 0.0 + +fix 4 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31 +Finding SHAKE clusters ... + 19 = # of size 2 clusters + 6 = # of size 3 clusters + 3 = # of size 4 clusters + 640 = # of frozen angles + find clusters CPU = 0.000 seconds + +#dump 1 colvar custom 1 dump.spring.lammpstrj id xu yu zu fx fy fz +#dump_modify 1 sort id + +variable sp equal f_3a+f_3b + +thermo_style custom step temp etotal pe ke epair ebond v_sp +thermo 10 + + +run 100 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- Type Label Framework: https://doi.org/10.1021/acs.jpcb.3c08419 + +@Article{Gissinger24, + author = {Jacob R. Gissinger, Ilia Nikiforov, Yaser Afshar, Brendon Waters, Moon-ki Choi, Daniel S. Karls, Alexander Stukowski, Wonpil Im, Hendrik Heinz, Axel Kohlmeyer, and Ellad B. Tadmor}, + title = {Type Label Framework for Bonded Force Fields in LAMMPS}, + journal = {J. Phys. Chem. B}, + year = 2024, + volume = 128, + number = 13, + pages = {3282–-3297} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +PPPM initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:342) + G vector (1/distance) = 0.26872465 + grid = 15 15 15 + stencil order = 5 + estimated absolute RMS force accuracy = 0.022820853 + estimated relative force accuracy = 6.872432e-05 + using double precision FFTW3 + 3d grid and FFT values/proc = 10648 3375 +Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 5 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12 + ghost atom cutoff = 12 + binsize = 6, bins = 5 5 5 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/charmm/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard +SHAKE stats (type/ave/delta/count) on step 0 +Bond: 4 1.111 1.44264e-05 9 +Bond: 6 0.996998 7.26967e-06 6 +Bond: 8 1.08 1.32536e-05 7 +Bond: 10 1.111 1.22749e-05 8 +Bond: 12 1.08 1.11767e-05 9 +Bond: 14 0.96 0 1 +Bond: 18 0.957206 4.37979e-05 1280 +Angle: 31 104.519 0.00396029 640 +Per MPI rank memory allocation (min/avg/max) = 19.03 | 19.03 | 19.03 Mbytes + Step Temp TotEng PotEng KinEng E_pair E_bond v_sp + 0 282.10052 -5237.458 -6372.3766 1134.9186 -6442.768 16.557152 292.14604 + 10 305.06149 -5058.8972 -6286.1901 1227.2929 -6413.1021 58.8499 103.38345 + 20 311.00516 -4999.0612 -6250.266 1251.2048 -6417.1021 47.695297 36.699695 + 30 314.22337 -4993.7012 -6257.8532 1264.152 -6421.9679 35.344144 10.563933 + 40 297.87491 -5020.8378 -6219.2184 1198.3805 -6389.8528 27.723133 3.8354517 + 50 304.02071 -5056.2576 -6279.3633 1223.1057 -6456.8214 55.459505 0.20678217 + 60 285.92576 -5104.0461 -6254.354 1150.3079 -6435.5814 32.767229 0.69352945 + 70 277.83519 -5163.9758 -6281.7345 1117.7587 -6447.7033 39.627168 11.433603 + 80 267.51495 -5206.4046 -6282.644 1076.2394 -6456.6369 31.611883 6.3554178 + 90 278.15579 -5245.3824 -6364.431 1119.0485 -6499.8063 28.849773 0.36941576 +SHAKE stats (type/ave/delta/count) on step 100 +Bond: 4 1.11098 8.97155e-05 9 +Bond: 6 0.996996 1.00568e-05 6 +Bond: 8 1.08 6.02345e-06 7 +Bond: 10 1.111 1.84253e-05 8 +Bond: 12 1.08 7.2713e-06 9 +Bond: 14 0.959996 0 1 +Bond: 18 0.957198 3.36079e-05 1280 +Angle: 31 104.52 0.0030599 640 + 100 260.10613 -5292.6885 -6339.1215 1046.433 -6471.6734 25.362042 0.21987323 +Loop time of 0.893963 on 1 procs for 100 steps with 2004 atoms + +Performance: 19.330 ns/day, 1.242 hours/ns, 111.861 timesteps/s, 224.170 katom-step/s +99.7% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.7114 | 0.7114 | 0.7114 | 0.0 | 79.58 +Bond | 0.0012663 | 0.0012663 | 0.0012663 | 0.0 | 0.14 +Kspace | 0.041962 | 0.041962 | 0.041962 | 0.0 | 4.69 +Neigh | 0.12542 | 0.12542 | 0.12542 | 0.0 | 14.03 +Comm | 0.0033466 | 0.0033466 | 0.0033466 | 0.0 | 0.37 +Output | 0.00017765 | 0.00017765 | 0.00017765 | 0.0 | 0.02 +Modify | 0.0098927 | 0.0098927 | 0.0098927 | 0.0 | 1.11 +Other | | 0.0005014 | | | 0.06 + +Nlocal: 2004 ave 2004 max 2004 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 11124 ave 11124 max 11124 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 708237 ave 708237 max 708237 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 708237 +Ave neighs/atom = 353.41168 +Ave special neighs/atom = 2.3403194 +Neighbor list builds = 12 +Dangerous builds = 2 +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/colvars/log.5Aug24.peptide-spring.g++.4 b/examples/PACKAGES/colvars/log.5Aug24.peptide-spring.g++.4 new file mode 100644 index 0000000000..1affba784a --- /dev/null +++ b/examples/PACKAGES/colvars/log.5Aug24.peptide-spring.g++.4 @@ -0,0 +1,194 @@ +LAMMPS (27 Jun 2024) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# Solvated 5-mer peptide + +units real +atom_style full + +pair_style lj/charmm/coul/long 8.0 10.0 10.0 +bond_style harmonic +angle_style charmm +dihedral_style charmm +improper_style harmonic +kspace_style pppm 0.0001 + +read_data data.peptide +Reading data file ... + orthogonal box = (36.840194 41.013691 29.768095) to (64.21156 68.385058 57.139462) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 2004 atoms + reading velocities ... + 2004 velocities + scanning bonds ... + 3 = max bonds/atom + scanning angles ... + 6 = max angles/atom + scanning dihedrals ... + 14 = max dihedrals/atom + scanning impropers ... + 1 = max impropers/atom + orthogonal box = (36.840194 41.013691 29.768095) to (64.21156 68.385058 57.139462) + 1 by 2 by 2 MPI processor grid + reading bonds ... + 1365 bonds + reading angles ... + 786 angles + reading dihedrals ... + 207 dihedrals + reading impropers ... + 12 impropers +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 4 = max # of 1-2 neighbors + 7 = max # of 1-3 neighbors + 14 = max # of 1-4 neighbors + 18 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.010 seconds + +neighbor 2.0 bin +neigh_modify delay 5 + +timestep 2.0 + +group peptide type <= 12 +84 atoms in group peptide +group one id 2 4 5 6 +4 atoms in group one +group two id 80 82 83 84 +4 atoms in group two +group ref id 37 +1 atoms in group ref +group colvar union one two ref +9 atoms in group colvar + +fix 1 all nvt temp 275.0 275.0 100.0 tchain 1 + +fix 3a one spring couple ref 100.0 0.0 0.0 0.0 10.0 +fix 3b two spring couple ref 100.0 0.0 0.0 0.0 10.0 + +fix 2a ref setforce 0.0 0.0 0.0 + +fix 4 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31 +Finding SHAKE clusters ... + 19 = # of size 2 clusters + 6 = # of size 3 clusters + 3 = # of size 4 clusters + 640 = # of frozen angles + find clusters CPU = 0.000 seconds + +#dump 1 colvar custom 1 dump.spring.lammpstrj id xu yu zu fx fy fz +#dump_modify 1 sort id + +variable sp equal f_3a+f_3b + +thermo_style custom step temp etotal pe ke epair ebond v_sp +thermo 10 + + +run 100 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- Type Label Framework: https://doi.org/10.1021/acs.jpcb.3c08419 + +@Article{Gissinger24, + author = {Jacob R. Gissinger, Ilia Nikiforov, Yaser Afshar, Brendon Waters, Moon-ki Choi, Daniel S. Karls, Alexander Stukowski, Wonpil Im, Hendrik Heinz, Axel Kohlmeyer, and Ellad B. Tadmor}, + title = {Type Label Framework for Bonded Force Fields in LAMMPS}, + journal = {J. Phys. Chem. B}, + year = 2024, + volume = 128, + number = 13, + pages = {3282–-3297} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +PPPM initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:342) + G vector (1/distance) = 0.26872465 + grid = 15 15 15 + stencil order = 5 + estimated absolute RMS force accuracy = 0.022820853 + estimated relative force accuracy = 6.872432e-05 + using double precision FFTW3 + 3d grid and FFT values/proc = 4312 960 +Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 5 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12 + ghost atom cutoff = 12 + binsize = 6, bins = 5 5 5 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/charmm/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard +SHAKE stats (type/ave/delta/count) on step 0 +Bond: 4 1.111 1.44264e-05 9 +Bond: 6 0.996998 7.26967e-06 6 +Bond: 8 1.08 1.32536e-05 7 +Bond: 10 1.111 1.22749e-05 8 +Bond: 12 1.08 1.11767e-05 9 +Bond: 14 0.96 0 1 +Bond: 18 0.957206 4.37979e-05 1280 +Angle: 31 104.519 0.00396029 640 +Per MPI rank memory allocation (min/avg/max) = 16.01 | 16.22 | 16.41 Mbytes + Step Temp TotEng PotEng KinEng E_pair E_bond v_sp + 0 282.10052 -5237.458 -6372.3766 1134.9186 -6442.768 16.557152 292.14604 + 10 305.06149 -5058.8972 -6286.1901 1227.2929 -6413.1021 58.8499 103.38345 + 20 311.00516 -4999.0612 -6250.266 1251.2048 -6417.1021 47.695297 36.699695 + 30 314.22337 -4993.7012 -6257.8532 1264.152 -6421.9679 35.344144 10.563933 + 40 297.87491 -5020.8378 -6219.2184 1198.3805 -6389.8528 27.723133 3.8354517 + 50 304.02071 -5056.2576 -6279.3633 1223.1057 -6456.8214 55.459505 0.20678217 + 60 285.92576 -5104.0461 -6254.354 1150.3079 -6435.5814 32.767229 0.69352945 + 70 277.83519 -5163.9758 -6281.7345 1117.7587 -6447.7033 39.627168 11.433603 + 80 267.51495 -5206.4046 -6282.644 1076.2394 -6456.6369 31.611883 6.3554178 + 90 278.15579 -5245.3824 -6364.431 1119.0485 -6499.8063 28.849773 0.36941576 +SHAKE stats (type/ave/delta/count) on step 100 +Bond: 4 1.11098 8.97155e-05 9 +Bond: 6 0.996996 1.00568e-05 6 +Bond: 8 1.08 6.02345e-06 7 +Bond: 10 1.111 1.84253e-05 8 +Bond: 12 1.08 7.2713e-06 9 +Bond: 14 0.959996 0 1 +Bond: 18 0.957198 3.36079e-05 1280 +Angle: 31 104.52 0.0030599 640 + 100 260.10613 -5292.6885 -6339.1215 1046.433 -6471.6734 25.362042 0.21987323 +Loop time of 0.247541 on 4 procs for 100 steps with 2004 atoms + +Performance: 69.806 ns/day, 0.344 hours/ns, 403.973 timesteps/s, 809.561 katom-step/s +99.3% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.17778 | 0.18129 | 0.18529 | 0.8 | 73.24 +Bond | 0.00024025 | 0.00049912 | 0.00080235 | 0.0 | 0.20 +Kspace | 0.016204 | 0.0204 | 0.023648 | 2.3 | 8.24 +Neigh | 0.032425 | 0.032462 | 0.032496 | 0.0 | 13.11 +Comm | 0.0063955 | 0.0065509 | 0.0067449 | 0.2 | 2.65 +Output | 0.0001675 | 0.00018071 | 0.00021385 | 0.0 | 0.07 +Modify | 0.0057027 | 0.0057304 | 0.0057568 | 0.0 | 2.31 +Other | | 0.0004289 | | | 0.17 + +Nlocal: 501 ave 513 max 489 min +Histogram: 1 0 0 0 1 1 0 0 0 1 +Nghost: 6563.25 ave 6596 max 6519 min +Histogram: 1 0 1 0 0 0 0 0 0 2 +Neighs: 177059 ave 181742 max 172942 min +Histogram: 1 0 1 0 0 0 1 0 0 1 + +Total # of neighbors = 708237 +Ave neighs/atom = 353.41168 +Ave special neighs/atom = 2.3403194 +Neighbor list builds = 12 +Dangerous builds = 2 +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/colvars/log.5Aug24.peptide-spring2.g++.1 b/examples/PACKAGES/colvars/log.5Aug24.peptide-spring2.g++.1 new file mode 100644 index 0000000000..e0c5ebb710 --- /dev/null +++ b/examples/PACKAGES/colvars/log.5Aug24.peptide-spring2.g++.1 @@ -0,0 +1,189 @@ +LAMMPS (27 Jun 2024) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# Solvated 5-mer peptide + +units real +atom_style full + +pair_style lj/charmm/coul/long 8.0 10.0 10.0 +bond_style harmonic +angle_style charmm +dihedral_style charmm +improper_style harmonic +kspace_style pppm 0.0001 + +read_data data.peptide +Reading data file ... + orthogonal box = (36.840194 41.013691 29.768095) to (64.21156 68.385058 57.139462) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 2004 atoms + reading velocities ... + 2004 velocities + scanning bonds ... + 3 = max bonds/atom + scanning angles ... + 6 = max angles/atom + scanning dihedrals ... + 14 = max dihedrals/atom + scanning impropers ... + 1 = max impropers/atom + orthogonal box = (36.840194 41.013691 29.768095) to (64.21156 68.385058 57.139462) + 1 by 1 by 1 MPI processor grid + reading bonds ... + 1365 bonds + reading angles ... + 786 angles + reading dihedrals ... + 207 dihedrals + reading impropers ... + 12 impropers +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 4 = max # of 1-2 neighbors + 7 = max # of 1-3 neighbors + 14 = max # of 1-4 neighbors + 18 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.012 seconds + +neighbor 2.0 bin +neigh_modify delay 5 + +timestep 2.0 + +group peptide type <= 12 +84 atoms in group peptide +group one id 2 4 5 6 +4 atoms in group one +group two id 80 82 83 84 +4 atoms in group two +group ref id 37 +1 atoms in group ref +group colvar union one two ref +9 atoms in group colvar + +fix 1 all nvt temp 275.0 275.0 100.0 tchain 1 + +fix 3 one spring couple two 100.0 0.0 0.0 0.0 10.0 + +fix 4 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31 +Finding SHAKE clusters ... + 19 = # of size 2 clusters + 6 = # of size 3 clusters + 3 = # of size 4 clusters + 640 = # of frozen angles + find clusters CPU = 0.000 seconds + +#dump 1 colvar custom 1 dump.spring2.lammpstrj id xu yu zu fx fy fz +#dump_modify 1 sort id + +thermo_style custom step temp etotal pe ke epair ebond f_3 +thermo 10 + + +run 100 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- Type Label Framework: https://doi.org/10.1021/acs.jpcb.3c08419 + +@Article{Gissinger24, + author = {Jacob R. Gissinger, Ilia Nikiforov, Yaser Afshar, Brendon Waters, Moon-ki Choi, Daniel S. Karls, Alexander Stukowski, Wonpil Im, Hendrik Heinz, Axel Kohlmeyer, and Ellad B. Tadmor}, + title = {Type Label Framework for Bonded Force Fields in LAMMPS}, + journal = {J. Phys. Chem. B}, + year = 2024, + volume = 128, + number = 13, + pages = {3282–-3297} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +PPPM initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:342) + G vector (1/distance) = 0.26872465 + grid = 15 15 15 + stencil order = 5 + estimated absolute RMS force accuracy = 0.022820853 + estimated relative force accuracy = 6.872432e-05 + using double precision FFTW3 + 3d grid and FFT values/proc = 10648 3375 +Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 5 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12 + ghost atom cutoff = 12 + binsize = 6, bins = 5 5 5 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/charmm/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard +SHAKE stats (type/ave/delta/count) on step 0 +Bond: 4 1.111 1.44264e-05 9 +Bond: 6 0.996998 7.26967e-06 6 +Bond: 8 1.08 1.32536e-05 7 +Bond: 10 1.111 1.22749e-05 8 +Bond: 12 1.08 1.11767e-05 9 +Bond: 14 0.96 0 1 +Bond: 18 0.957206 4.37979e-05 1280 +Angle: 31 104.519 0.00396029 640 +Per MPI rank memory allocation (min/avg/max) = 19.03 | 19.03 | 19.03 Mbytes + Step Temp TotEng PotEng KinEng E_pair E_bond f_3 + 0 282.10052 -5237.458 -6372.3766 1134.9186 -6442.768 16.557152 273.74323 + 10 333.47919 -4982.3968 -6324.0169 1341.6201 -6400.4223 21.367762 12.393263 + 20 309.56902 -4999.4978 -6244.9249 1245.4271 -6401.6981 43.59542 13.004314 + 30 316.9763 -5025.5662 -6300.7935 1275.2273 -6422.5375 27.323196 6.7589585 + 40 297.55779 -5088.2204 -6285.3252 1197.1047 -6395.375 13.6769 25.625024 + 50 296.79994 -5117.2966 -6311.3525 1194.0558 -6451.8309 30.631241 5.3320863 + 60 281.72778 -5188.4969 -6321.9159 1133.419 -6427.8856 26.287723 20.574037 + 70 277.26053 -5224.8434 -6340.2902 1115.4468 -6447.8521 27.742893 0.69420283 + 80 268.01484 -5281.8509 -6360.1014 1078.2505 -6496.6086 20.300754 5.2607186 + 90 270.43472 -5334.0835 -6422.0694 1087.9859 -6563.2511 39.846095 1.1832272 +SHAKE stats (type/ave/delta/count) on step 100 +Bond: 4 1.11096 0.000191462 9 +Bond: 6 0.996989 3.55508e-05 6 +Bond: 8 1.08 9.0997e-06 7 +Bond: 10 1.111 1.58544e-05 8 +Bond: 12 1.08 5.80604e-06 9 +Bond: 14 0.959997 0 1 +Bond: 18 0.957198 2.92445e-05 1280 +Angle: 31 104.52 0.00239923 640 + 100 260.35636 -5387.2284 -6434.6681 1047.4397 -6534.1956 20.246866 0.075048487 +Loop time of 0.910778 on 1 procs for 100 steps with 2004 atoms + +Performance: 18.973 ns/day, 1.265 hours/ns, 109.796 timesteps/s, 220.032 katom-step/s +99.6% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.71746 | 0.71746 | 0.71746 | 0.0 | 78.77 +Bond | 0.0012756 | 0.0012756 | 0.0012756 | 0.0 | 0.14 +Kspace | 0.042462 | 0.042462 | 0.042462 | 0.0 | 4.66 +Neigh | 0.13497 | 0.13497 | 0.13497 | 0.0 | 14.82 +Comm | 0.0036247 | 0.0036247 | 0.0036247 | 0.0 | 0.40 +Output | 0.00016145 | 0.00016145 | 0.00016145 | 0.0 | 0.02 +Modify | 0.010258 | 0.010258 | 0.010258 | 0.0 | 1.13 +Other | | 0.0005695 | | | 0.06 + +Nlocal: 2004 ave 2004 max 2004 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 11143 ave 11143 max 11143 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 708234 ave 708234 max 708234 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 708234 +Ave neighs/atom = 353.41018 +Ave special neighs/atom = 2.3403194 +Neighbor list builds = 13 +Dangerous builds = 1 +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/colvars/log.5Aug24.peptide-spring2.g++.4 b/examples/PACKAGES/colvars/log.5Aug24.peptide-spring2.g++.4 new file mode 100644 index 0000000000..5e65a6b17d --- /dev/null +++ b/examples/PACKAGES/colvars/log.5Aug24.peptide-spring2.g++.4 @@ -0,0 +1,189 @@ +LAMMPS (27 Jun 2024) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# Solvated 5-mer peptide + +units real +atom_style full + +pair_style lj/charmm/coul/long 8.0 10.0 10.0 +bond_style harmonic +angle_style charmm +dihedral_style charmm +improper_style harmonic +kspace_style pppm 0.0001 + +read_data data.peptide +Reading data file ... + orthogonal box = (36.840194 41.013691 29.768095) to (64.21156 68.385058 57.139462) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 2004 atoms + reading velocities ... + 2004 velocities + scanning bonds ... + 3 = max bonds/atom + scanning angles ... + 6 = max angles/atom + scanning dihedrals ... + 14 = max dihedrals/atom + scanning impropers ... + 1 = max impropers/atom + orthogonal box = (36.840194 41.013691 29.768095) to (64.21156 68.385058 57.139462) + 1 by 2 by 2 MPI processor grid + reading bonds ... + 1365 bonds + reading angles ... + 786 angles + reading dihedrals ... + 207 dihedrals + reading impropers ... + 12 impropers +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 4 = max # of 1-2 neighbors + 7 = max # of 1-3 neighbors + 14 = max # of 1-4 neighbors + 18 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.011 seconds + +neighbor 2.0 bin +neigh_modify delay 5 + +timestep 2.0 + +group peptide type <= 12 +84 atoms in group peptide +group one id 2 4 5 6 +4 atoms in group one +group two id 80 82 83 84 +4 atoms in group two +group ref id 37 +1 atoms in group ref +group colvar union one two ref +9 atoms in group colvar + +fix 1 all nvt temp 275.0 275.0 100.0 tchain 1 + +fix 3 one spring couple two 100.0 0.0 0.0 0.0 10.0 + +fix 4 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31 +Finding SHAKE clusters ... + 19 = # of size 2 clusters + 6 = # of size 3 clusters + 3 = # of size 4 clusters + 640 = # of frozen angles + find clusters CPU = 0.000 seconds + +#dump 1 colvar custom 1 dump.spring2.lammpstrj id xu yu zu fx fy fz +#dump_modify 1 sort id + +thermo_style custom step temp etotal pe ke epair ebond f_3 +thermo 10 + + +run 100 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- Type Label Framework: https://doi.org/10.1021/acs.jpcb.3c08419 + +@Article{Gissinger24, + author = {Jacob R. Gissinger, Ilia Nikiforov, Yaser Afshar, Brendon Waters, Moon-ki Choi, Daniel S. Karls, Alexander Stukowski, Wonpil Im, Hendrik Heinz, Axel Kohlmeyer, and Ellad B. Tadmor}, + title = {Type Label Framework for Bonded Force Fields in LAMMPS}, + journal = {J. Phys. Chem. B}, + year = 2024, + volume = 128, + number = 13, + pages = {3282–-3297} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +PPPM initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:342) + G vector (1/distance) = 0.26872465 + grid = 15 15 15 + stencil order = 5 + estimated absolute RMS force accuracy = 0.022820853 + estimated relative force accuracy = 6.872432e-05 + using double precision FFTW3 + 3d grid and FFT values/proc = 4312 960 +Generated 91 of 91 mixed pair_coeff terms from arithmetic mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 5 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12 + ghost atom cutoff = 12 + binsize = 6, bins = 5 5 5 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/charmm/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard +SHAKE stats (type/ave/delta/count) on step 0 +Bond: 4 1.111 1.44264e-05 9 +Bond: 6 0.996998 7.26967e-06 6 +Bond: 8 1.08 1.32536e-05 7 +Bond: 10 1.111 1.22749e-05 8 +Bond: 12 1.08 1.11767e-05 9 +Bond: 14 0.96 0 1 +Bond: 18 0.957206 4.37979e-05 1280 +Angle: 31 104.519 0.00396029 640 +Per MPI rank memory allocation (min/avg/max) = 16.01 | 16.22 | 16.41 Mbytes + Step Temp TotEng PotEng KinEng E_pair E_bond f_3 + 0 282.10052 -5237.458 -6372.3766 1134.9186 -6442.768 16.557152 273.74323 + 10 333.47919 -4982.3968 -6324.0169 1341.6201 -6400.4223 21.367762 12.393263 + 20 309.56902 -4999.4978 -6244.9249 1245.4271 -6401.6981 43.59542 13.004314 + 30 316.9763 -5025.5662 -6300.7935 1275.2273 -6422.5375 27.323196 6.7589585 + 40 297.55779 -5088.2204 -6285.3252 1197.1047 -6395.375 13.6769 25.625024 + 50 296.79994 -5117.2966 -6311.3525 1194.0558 -6451.8309 30.631241 5.3320863 + 60 281.72778 -5188.4969 -6321.9159 1133.419 -6427.8856 26.287723 20.574037 + 70 277.26053 -5224.8434 -6340.2902 1115.4468 -6447.8521 27.742893 0.69420283 + 80 268.01484 -5281.8509 -6360.1014 1078.2505 -6496.6086 20.300754 5.2607186 + 90 270.43472 -5334.0835 -6422.0694 1087.9859 -6563.2511 39.846095 1.1832272 +SHAKE stats (type/ave/delta/count) on step 100 +Bond: 4 1.11096 0.000191462 9 +Bond: 6 0.996989 3.55508e-05 6 +Bond: 8 1.08 9.0997e-06 7 +Bond: 10 1.111 1.58544e-05 8 +Bond: 12 1.08 5.80604e-06 9 +Bond: 14 0.959997 0 1 +Bond: 18 0.957198 2.92445e-05 1280 +Angle: 31 104.52 0.00239923 640 + 100 260.35636 -5387.2284 -6434.6681 1047.4397 -6534.1956 20.246866 0.075048487 +Loop time of 0.248812 on 4 procs for 100 steps with 2004 atoms + +Performance: 69.450 ns/day, 0.346 hours/ns, 401.910 timesteps/s, 805.428 katom-step/s +99.5% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.17522 | 0.18002 | 0.18454 | 1.0 | 72.35 +Bond | 0.00020312 | 0.00044793 | 0.00074786 | 0.0 | 0.18 +Kspace | 0.016556 | 0.021002 | 0.026079 | 3.0 | 8.44 +Neigh | 0.035695 | 0.03571 | 0.03572 | 0.0 | 14.35 +Comm | 0.0057324 | 0.0058127 | 0.005874 | 0.1 | 2.34 +Output | 0.00013005 | 0.00013946 | 0.00016548 | 0.0 | 0.06 +Modify | 0.00526 | 0.0052645 | 0.005272 | 0.0 | 2.12 +Other | | 0.0004197 | | | 0.17 + +Nlocal: 501 ave 513 max 494 min +Histogram: 1 1 0 1 0 0 0 0 0 1 +Nghost: 6572.5 ave 6593 max 6548 min +Histogram: 1 0 1 0 0 0 0 0 0 2 +Neighs: 177058 ave 181778 max 174301 min +Histogram: 2 0 0 0 1 0 0 0 0 1 + +Total # of neighbors = 708234 +Ave neighs/atom = 353.41018 +Ave special neighs/atom = 2.3403194 +Neighbor list builds = 13 +Dangerous builds = 1 +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/colvars/out.colvars.state b/examples/PACKAGES/colvars/out.colvars.state index e1c98c5096..ea803a5528 100644 --- a/examples/PACKAGES/colvars/out.colvars.state +++ b/examples/PACKAGES/colvars/out.colvars.state @@ -1,17 +1,17 @@ configuration { step 200 dt 2.000000e+00 - version 2020-07-07 + version 2024-06-04 } colvar { name one - x 1.00127732034965e+01 + x 10.012773203962 } colvar { name two - x 9.62235997490241e+00 + x 9.6223599748448 } restraint { diff --git a/examples/PACKAGES/colvars/out.colvars.state.old b/examples/PACKAGES/colvars/out.colvars.state.old index 458485ca83..4f26b0b566 100644 --- a/examples/PACKAGES/colvars/out.colvars.state.old +++ b/examples/PACKAGES/colvars/out.colvars.state.old @@ -1,17 +1,17 @@ configuration { step 100 dt 2.000000e+00 - version 2020-07-07 + version 2024-06-04 } colvar { name one - x 1.00136989326255e+01 + x 10.013698932648 } colvar { name two - x 1.00648830006091e+01 + x 10.064883000604 } restraint { diff --git a/examples/PACKAGES/colvars/out.colvars.traj b/examples/PACKAGES/colvars/out.colvars.traj index 15aa912846..4acd3b90c7 100644 --- a/examples/PACKAGES/colvars/out.colvars.traj +++ b/examples/PACKAGES/colvars/out.colvars.traj @@ -13,191 +13,191 @@ 11 1.01744058364969e+01 8.66916428851601e+00 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1.00296420248946e+01 + 138 1.00947014664877e+01 1.00175763329223e+01 + 139 1.00846531385394e+01 9.99930494695532e+00 + 140 1.00745857364974e+01 9.97646128152161e+00 + 141 1.00644400705403e+01 9.95041823460627e+00 + 142 1.00541501157683e+01 9.92180857562118e+00 + 143 1.00436834568360e+01 9.89050941892251e+00 + 144 1.00330649755670e+01 9.85603943369589e+00 + 145 1.00223855041248e+01 9.81818968320503e+00 + 146 1.00118066120332e+01 9.77759398937178e+00 + 147 1.00015635424482e+01 9.73590632987673e+00 + 148 9.99195808450856e+00 9.69551862651774e+00 + 149 9.98332973840472e+00 9.65911623099469e+00 + 150 9.97599905822999e+00 9.62915505892649e+00 + 151 9.97019367845638e+00 9.60716909703526e+00 + 152 9.96598267372795e+00 9.59318709218540e+00 + 153 9.96324606044969e+00 9.58559881066392e+00 + 154 9.96169276237047e+00 9.58153758575953e+00 + 155 9.96092625152242e+00 9.57763829328116e+00 + 156 9.96054315740228e+00 9.57093750810941e+00 + 157 9.96023482376251e+00 9.55965895382487e+00 + 158 9.95985352333786e+00 9.54367776304373e+00 + 159 9.95942460236116e+00 9.52452561453112e+00 + 160 9.95911205820184e+00 9.50490226807002e+00 + 161 9.95914975712190e+00 9.48781410580017e+00 + 162 9.95975279219164e+00 9.47562429324685e+00 + 163 9.96103890394426e+00 9.46939719071147e+00 + 164 9.96299147570651e+00 9.46883821294305e+00 + 165 9.96547099819345e+00 9.47284423972085e+00 + 166 9.96826097616579e+00 9.48031949660299e+00 + 167 9.97113131520360e+00 9.49080246868345e+00 + 168 9.97390347029220e+00 9.50467508368792e+00 + 169 9.97650056337441e+00 9.52297045344289e+00 + 170 9.97896697398981e+00 9.54683120949238e+00 + 171 9.98144993724280e+00 9.57673108957231e+00 + 172 9.98414387172420e+00 9.61177309931033e+00 + 173 9.98721436449207e+00 9.64941605055506e+00 + 174 9.99072987660973e+00 9.68581828287900e+00 + 175 9.99462784873357e+00 9.71674850053884e+00 + 176 9.99872910630021e+00 9.73876571701760e+00 + 177 1.00027910151196e+01 9.75024496660445e+00 + 178 1.00065753987481e+01 9.75188677811518e+00 + 179 1.00099096788152e+01 9.74652424221370e+00 + 180 1.00127256286803e+01 9.73825559920752e+00 + 181 1.00150707365928e+01 9.73120003464725e+00 + 182 1.00170870688102e+01 9.72835139174119e+00 + 183 1.00189588750915e+01 9.73088543078432e+00 + 184 1.00208370578559e+01 9.73798856175907e+00 + 185 1.00227676225361e+01 9.74722631009118e+00 + 186 1.00246552850623e+01 9.75544014363497e+00 + 187 1.00262844441069e+01 9.75985860295140e+00 + 188 1.00273887692830e+01 9.75895346064793e+00 + 189 1.00277400469004e+01 9.75275536661271e+00 + 190 1.00272200717913e+01 9.74261383198996e+00 + 191 1.00258549677417e+01 9.73056754639127e+00 + 192 1.00238089554369e+01 9.71853980943337e+00 + 193 1.00213474450786e+01 9.70762044056817e+00 + 194 1.00187805216026e+01 9.69773175201182e+00 + 195 1.00164016141049e+01 9.68784935170505e+00 + 196 1.00144402663323e+01 9.67667426952134e+00 + 197 1.00130444566844e+01 9.66343938641739e+00 + 198 1.00122912603524e+01 9.64854739402150e+00 + 199 1.00122066751424e+01 9.63383866285097e+00 + 200 1.00127732039621e+01 9.62235997484479e+00 diff --git a/examples/PACKAGES/colvars/out2.colvars.state b/examples/PACKAGES/colvars/out2.colvars.state index 95bb3dafbb..e8e73653be 100644 --- a/examples/PACKAGES/colvars/out2.colvars.state +++ b/examples/PACKAGES/colvars/out2.colvars.state @@ -1,17 +1,17 @@ configuration { step 300 dt 2.000000e+00 - version 2020-07-07 + version 2024-06-04 } colvar { name one - x 9.95315918568411e+00 + x 9.9531592295885 } colvar { name two - x 9.79318883680258e+00 + x 9.7931889789213 } restraint { diff --git a/examples/PACKAGES/colvars/out2.colvars.traj b/examples/PACKAGES/colvars/out2.colvars.traj index 365f9b8306..e856b3a96a 100644 --- a/examples/PACKAGES/colvars/out2.colvars.traj +++ b/examples/PACKAGES/colvars/out2.colvars.traj @@ -1,102 +1,102 @@ # step one two - 200 1.00127732034965e+01 9.62235997490241e+00 - 201 1.00139198864982e+01 9.61766167925624e+00 - 202 1.00155004339120e+01 9.62284272858813e+00 - 203 1.00172741972246e+01 9.63964899323068e+00 - 204 1.00189052021826e+01 9.66786718571673e+00 - 205 1.00199887119842e+01 9.70521202056400e+00 - 206 1.00201070660155e+01 9.74782380666112e+00 - 207 1.00189089093749e+01 9.79114913038349e+00 - 208 1.00162005540278e+01 9.83091553260188e+00 - 209 1.00120316562035e+01 9.86409994884863e+00 - 210 1.00067394529596e+01 9.88955328455197e+00 - 211 1.00009200584653e+01 9.90798080826055e+00 - 212 9.99531475905311e+00 9.92127385542524e+00 - 213 9.99063400342297e+00 9.93157198661852e+00 - 214 9.98737188807678e+00 9.94051482696048e+00 - 215 9.98567127567181e+00 9.94885527957784e+00 - 216 9.98528704043382e+00 9.95646746111755e+00 - 217 9.98565832937415e+00 9.96275739929720e+00 - 218 9.98606724184677e+00 9.96730423246689e+00 - 219 9.98583582550472e+00 9.97036378703713e+00 - 220 9.98451001643477e+00 9.97292736129215e+00 - 221 9.98198434901656e+00 9.97627439806637e+00 - 222 9.97853678731273e+00 9.98127100659218e+00 - 223 9.97475984191141e+00 9.98785371236258e+00 - 224 9.97140286510626e+00 9.99492286335624e+00 - 225 9.96917137580259e+00 1.00005443231922e+01 - 226 9.96854523900174e+00 1.00023222923235e+01 - 227 9.96967375964547e+00 9.99790273206806e+00 - 228 9.97237636771905e+00 9.98555960216881e+00 - 229 9.97624253505807e+00 9.96473792067690e+00 - 230 9.98078777310055e+00 9.93636511602182e+00 - 231 9.98560846780419e+00 9.90275990393703e+00 - 232 9.99048787217569e+00 9.86710855077386e+00 - 233 9.99543040822038e+00 9.83269539984149e+00 - 234 1.00006246021103e+01 9.80221208335553e+00 - 235 1.00063530848982e+01 9.77738136586701e+00 - 236 1.00128741709083e+01 9.75887400813685e+00 - 237 1.00203106975850e+01 9.74632163179798e+00 - 238 1.00285805371730e+01 9.73844350416337e+00 - 239 1.00373945897865e+01 9.73349215182819e+00 - 240 1.00463194539327e+01 9.72980720779576e+00 - 241 1.00548770491533e+01 9.72611599020063e+00 - 242 1.00626421174965e+01 9.72152572108181e+00 - 243 1.00693109823863e+01 9.71531423107737e+00 - 244 1.00747300690509e+01 9.70668632474813e+00 - 245 1.00788811512303e+01 9.69472082245661e+00 - 246 1.00818281591535e+01 9.67872530149764e+00 - 247 1.00836382918008e+01 9.65899116363609e+00 - 248 1.00843077585461e+01 9.63702967428387e+00 - 249 1.00837304601058e+01 9.61431312359133e+00 - 250 1.00817369874724e+01 9.59193249256670e+00 - 251 1.00781951382998e+01 9.57162234547176e+00 - 252 1.00731274409141e+01 9.55557274350384e+00 - 253 1.00667870632608e+01 9.54560001126946e+00 - 254 1.00596598859158e+01 9.54253147668434e+00 - 255 1.00523956909045e+01 9.54593692832520e+00 - 256 1.00457028282132e+01 9.55423082330650e+00 - 257 1.00402418669526e+01 9.56514761944992e+00 - 258 1.00365397691695e+01 9.57641296971103e+00 - 259 1.00349276270394e+01 9.58620624196598e+00 - 260 1.00355019919770e+01 9.59332346959128e+00 - 261 1.00381137097146e+01 9.59732188686984e+00 - 262 1.00423905760179e+01 9.59837618250971e+00 - 263 1.00477959188736e+01 9.59679324477687e+00 - 264 1.00537068007149e+01 9.59269523141530e+00 - 265 1.00594937260641e+01 9.58610120816249e+00 - 266 1.00645870781682e+01 9.57722117048002e+00 - 267 1.00685316571224e+01 9.56668493985151e+00 - 268 1.00710357823615e+01 9.55556251047062e+00 - 269 1.00720144042107e+01 9.54520978473172e+00 - 270 1.00716144493745e+01 9.53703781183182e+00 - 271 1.00701992199135e+01 9.53227489206590e+00 - 272 1.00682808706064e+01 9.53173333554826e+00 - 273 1.00663988075209e+01 9.53554943194497e+00 - 274 1.00649733063520e+01 9.54299862049767e+00 - 275 1.00641836485840e+01 9.55262143610080e+00 - 276 1.00639178664285e+01 9.56271517955029e+00 - 277 1.00638153921535e+01 9.57192148747872e+00 - 278 1.00633853985923e+01 9.57957875475062e+00 - 279 1.00621626720543e+01 9.58572327394556e+00 - 280 1.00598570838615e+01 9.59085686511578e+00 - 281 1.00564566071967e+01 9.59567423393283e+00 - 282 1.00522576614697e+01 9.60085550637412e+00 - 283 1.00478091897332e+01 9.60690040068280e+00 - 284 1.00437767664032e+01 9.61396708331890e+00 - 285 1.00407546813490e+01 9.62178118810825e+00 - 286 1.00390773261870e+01 9.62975547860500e+00 - 287 1.00386906040191e+01 9.63733595704590e+00 - 288 1.00391292740982e+01 9.64435229335154e+00 - 289 1.00396077171765e+01 9.65114124926381e+00 - 290 1.00391967746350e+01 9.65843904962787e+00 - 291 1.00370409303829e+01 9.66713735495098e+00 - 292 1.00325613495850e+01 9.67798035621834e+00 - 293 1.00255913568518e+01 9.69130440474672e+00 - 294 1.00164044158125e+01 9.70689841022156e+00 - 295 1.00056261321876e+01 9.72399810930261e+00 - 296 9.99406221883501e+00 9.74140402524052e+00 - 297 9.98250803362175e+00 9.75776438941627e+00 - 298 9.97160202027972e+00 9.77203069297329e+00 - 299 9.96175637151037e+00 9.78379375044905e+00 - 300 9.95315918568411e+00 9.79318883680258e+00 + 200 1.00127732039621e+01 9.62235997484479e+00 + 201 1.00139198873142e+01 9.61766167960114e+00 + 202 1.00155004349735e+01 9.62284272927993e+00 + 203 1.00172741984288e+01 9.63964899413135e+00 + 204 1.00189052034286e+01 9.66786718668113e+00 + 205 1.00199887131237e+01 9.70521202139326e+00 + 206 1.00201070669505e+01 9.74782380717117e+00 + 207 1.00189089099933e+01 9.79114913037297e+00 + 208 1.00162005542527e+01 9.83091553193592e+00 + 209 1.00120316559893e+01 9.86409994753053e+00 + 210 1.00067394522266e+01 9.88955328278264e+00 + 211 1.00009200570685e+01 9.90798080630807e+00 + 212 9.99531475670037e+00 9.92127385350745e+00 + 213 9.99063399978946e+00 9.93157198491364e+00 + 214 9.98737188290188e+00 9.94051482558046e+00 + 215 9.98567126870035e+00 9.94885527853167e+00 + 216 9.98528703143402e+00 9.95646746044078e+00 + 217 9.98565831825084e+00 9.96275739920543e+00 + 218 9.98606722850532e+00 9.96730423316541e+00 + 219 9.98583581006681e+00 9.97036378874527e+00 + 220 9.98450999905139e+00 9.97292736402649e+00 + 221 9.98198432974296e+00 9.97627440161597e+00 + 222 9.97853676608100e+00 9.98127101043889e+00 + 223 9.97475981847134e+00 9.98785371579891e+00 + 224 9.97140283904510e+00 9.99492286559338e+00 + 225 9.96917134637541e+00 1.00005443234936e+01 + 226 9.96854520536988e+00 1.00023222900809e+01 + 227 9.96967372102824e+00 9.99790272698630e+00 + 228 9.97237632329275e+00 9.98555959429830e+00 + 229 9.97624248419111e+00 9.96473791046628e+00 + 230 9.98078771543058e+00 9.93636510426670e+00 + 231 9.98560840329183e+00 9.90275989164257e+00 + 232 9.99048780094848e+00 9.86710853890991e+00 + 233 9.99543033063032e+00 9.83269538913306e+00 + 234 1.00006245185513e+01 9.80221207423406e+00 + 235 1.00063529959328e+01 9.77738135842695e+00 + 236 1.00128740773079e+01 9.75887400220566e+00 + 237 1.00203106003782e+01 9.74632162713091e+00 + 238 1.00285804376080e+01 9.73844350045589e+00 + 239 1.00373944894039e+01 9.73349214878674e+00 + 240 1.00463193546284e+01 9.72980720512224e+00 + 241 1.00548769529672e+01 9.72611598750665e+00 + 242 1.00626420263492e+01 9.72152571786963e+00 + 243 1.00693108979996e+01 9.71531422666390e+00 + 244 1.00747299927796e+01 9.70668631833486e+00 + 245 1.00788810840328e+01 9.69472081315003e+00 + 246 1.00818281015229e+01 9.67872528846535e+00 + 247 1.00836382438846e+01 9.65899114629446e+00 + 248 1.00843077202414e+01 9.63702965268533e+00 + 249 1.00837304312378e+01 9.61431309843794e+00 + 250 1.00817369677632e+01 9.59193246490958e+00 + 251 1.00781951275561e+01 9.57162231665577e+00 + 252 1.00731274389447e+01 9.55557271498134e+00 + 253 1.00667870699195e+01 9.54559998431332e+00 + 254 1.00596599010604e+01 9.54253145213164e+00 + 255 1.00523957143832e+01 9.54593690642836e+00 + 256 1.00457028598538e+01 9.55423080384305e+00 + 257 1.00402419064054e+01 9.56514760196478e+00 + 258 1.00365398159221e+01 9.57641295373454e+00 + 259 1.00349276804438e+01 9.58620622717253e+00 + 260 1.00355020510841e+01 9.59332345585722e+00 + 261 1.00381137733017e+01 9.59732187421620e+00 + 262 1.00423906427137e+01 9.59837617102817e+00 + 263 1.00477959872900e+01 9.59679323453788e+00 + 264 1.00537068694862e+01 9.59269522224878e+00 + 265 1.00594937939774e+01 9.58610119961332e+00 + 266 1.00645871442695e+01 9.57722116190429e+00 + 267 1.00685317208695e+01 9.56668493059359e+00 + 268 1.00710358435525e+01 9.55556250017823e+00 + 269 1.00720144628669e+01 9.54520977349603e+00 + 270 1.00716145056864e+01 9.53703780013997e+00 + 271 1.00701992741473e+01 9.53227488069496e+00 + 272 1.00682809229059e+01 9.53173332532930e+00 + 273 1.00663988579612e+01 9.53554942356440e+00 + 274 1.00649733547668e+01 9.54299861430164e+00 + 275 1.00641836945973e+01 9.55262143202964e+00 + 276 1.00639179095174e+01 9.56271517715327e+00 + 277 1.00638154316074e+01 9.57192148613520e+00 + 278 1.00633854335686e+01 9.57957875400668e+00 + 279 1.00621627016565e+01 9.58572327370357e+00 + 280 1.00598571070638e+01 9.59085686592320e+00 + 281 1.00564566229803e+01 9.59567423699651e+00 + 282 1.00522576689401e+01 9.60085551333600e+00 + 283 1.00478091881844e+01 9.60690041329352e+00 + 284 1.00437767554115e+01 9.61396710318380e+00 + 285 1.00407546608873e+01 9.62178121653831e+00 + 286 1.00390772967935e+01 9.62975551670189e+00 + 287 1.00386905666453e+01 9.63733600598964e+00 + 288 1.00391292301728e+01 9.64435235461356e+00 + 289 1.00396076684883e+01 9.65114132457984e+00 + 290 1.00391967232973e+01 9.65843914091158e+00 + 291 1.00370408787737e+01 9.66713746391752e+00 + 292 1.00325613002434e+01 9.67798048381559e+00 + 293 1.00255913122523e+01 9.69130455064462e+00 + 294 1.00164043783898e+01 9.70689857240811e+00 + 295 1.00056261042358e+01 9.72399828398139e+00 + 296 9.99406220236070e+00 9.74140420689973e+00 + 297 9.98250803047048e+00 9.75776457125789e+00 + 298 9.97160203186903e+00 9.77203086770013e+00 + 299 9.96175639897897e+00 9.78379391142304e+00 + 300 9.95315922958854e+00 9.79318897892133e+00 diff --git a/examples/PACKAGES/colvars/peptide2.colvars.state b/examples/PACKAGES/colvars/peptide2.colvars.state index 6e23e3a6c5..4f57df80b7 100644 --- a/examples/PACKAGES/colvars/peptide2.colvars.state +++ b/examples/PACKAGES/colvars/peptide2.colvars.state @@ -1,12 +1,12 @@ configuration { step 100 dt 2.000000e+00 - version 2020-07-07 + version 2024-06-04 } colvar { name one - x 1.00387423506482e+01 + x 10.038742350674 } restraint { diff --git a/examples/PACKAGES/colvars/peptide2.colvars.traj b/examples/PACKAGES/colvars/peptide2.colvars.traj index 0d8931bda7..421338dbf7 100644 --- a/examples/PACKAGES/colvars/peptide2.colvars.traj +++ b/examples/PACKAGES/colvars/peptide2.colvars.traj @@ -20,16 +20,16 @@ 18 9.41602481112176e+00 19 9.44413580740584e+00 20 9.49001346044027e+00 - 21 9.55036359015270e+00 - 22 9.62258602486444e+00 - 23 9.70460545744668e+00 + 21 9.55036359015271e+00 + 22 9.62258602486445e+00 + 23 9.70460545744666e+00 24 9.79475465622561e+00 - 25 9.89135302429916e+00 - 26 9.99213332770717e+00 + 25 9.89135302429913e+00 + 26 9.99213332770716e+00 27 1.00938522423366e+01 28 1.01925371414626e+01 29 1.02845129002944e+01 - 30 1.03676671987640e+01 + 30 1.03676671987639e+01 31 1.04416385355998e+01 32 1.05071349561950e+01 33 1.05650463398331e+01 @@ -41,39 +41,39 @@ 39 1.07331870068021e+01 40 1.07158913924701e+01 41 1.06789115566470e+01 - 42 1.06198840652253e+01 + 42 1.06198840652254e+01 43 1.05380097743725e+01 44 1.04346581978275e+01 45 1.03132910149185e+01 - 46 1.01792819503691e+01 + 46 1.01792819503692e+01 47 1.00398949454818e+01 48 9.90373650268307e+00 - 49 9.77934647164350e+00 - 50 9.67343955381284e+00 - 51 9.58957255517495e+00 - 52 9.52771577288560e+00 - 53 9.48463495848957e+00 - 54 9.45495747488851e+00 - 55 9.43277083061229e+00 - 56 9.41329510571902e+00 - 57 9.39417852043035e+00 + 49 9.77934647164349e+00 + 50 9.67343955381283e+00 + 51 9.58957255517494e+00 + 52 9.52771577288559e+00 + 53 9.48463495848955e+00 + 54 9.45495747488850e+00 + 55 9.43277083061230e+00 + 56 9.41329510571900e+00 + 57 9.39417852043034e+00 58 9.37607916767444e+00 - 59 9.36243879601093e+00 - 60 9.35853234890725e+00 - 61 9.36993739187210e+00 - 62 9.40084256925489e+00 + 59 9.36243879601092e+00 + 60 9.35853234890724e+00 + 61 9.36993739187209e+00 + 62 9.40084256925487e+00 63 9.45286356660258e+00 64 9.52464585631223e+00 65 9.61230948096192e+00 - 66 9.71074418990813e+00 - 67 9.81507236552599e+00 - 68 9.92117974657176e+00 - 69 1.00244259961919e+01 + 66 9.71074418990814e+00 + 67 9.81507236552600e+00 + 68 9.92117974657179e+00 + 69 1.00244259961920e+01 70 1.01178306268727e+01 - 71 1.01986985644537e+01 + 71 1.01986985644538e+01 72 1.02671003889995e+01 - 73 1.03213098011429e+01 - 74 1.03597236984298e+01 + 73 1.03213098011430e+01 + 74 1.03597236984299e+01 75 1.03817789163109e+01 76 1.03880650963390e+01 77 1.03809140245635e+01 @@ -82,21 +82,21 @@ 80 1.03243676495902e+01 81 1.03082131278348e+01 82 1.02961310659179e+01 - 83 1.02862115513553e+01 + 83 1.02862115513552e+01 84 1.02756073299153e+01 85 1.02618115461408e+01 86 1.02435127550163e+01 87 1.02212112849545e+01 88 1.01972788307491e+01 - 89 1.01743918261207e+01 + 89 1.01743918261206e+01 90 1.01538328424605e+01 91 1.01363005552771e+01 - 92 1.01223066231827e+01 - 93 1.01118037967830e+01 + 92 1.01223066231826e+01 + 93 1.01118037967829e+01 94 1.01038502876980e+01 - 95 1.00967012947728e+01 - 96 1.00885779123137e+01 - 97 1.00784256309007e+01 - 98 1.00661429612272e+01 - 99 1.00524913461711e+01 - 100 1.00387423506482e+01 + 95 1.00967012947726e+01 + 96 1.00885779123133e+01 + 97 1.00784256308996e+01 + 98 1.00661429612359e+01 + 99 1.00524913461887e+01 + 100 1.00387423506735e+01 From 445020359b4a9997acde46481936e4b9821c1d1b Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 5 Aug 2024 22:13:20 -0400 Subject: [PATCH 155/499] simplify using LAMMPS_NS::utils functions --- src/COLVARS/colvarproxy_lammps.cpp | 11 +++-------- 1 file changed, 3 insertions(+), 8 deletions(-) diff --git a/src/COLVARS/colvarproxy_lammps.cpp b/src/COLVARS/colvarproxy_lammps.cpp index 37fe4ab0a6..e9098f32a3 100644 --- a/src/COLVARS/colvarproxy_lammps.cpp +++ b/src/COLVARS/colvarproxy_lammps.cpp @@ -212,14 +212,9 @@ cvm::rvector colvarproxy_lammps::position_distance(cvm::atom_pos const &pos1, void colvarproxy_lammps::log(std::string const &message) { - std::istringstream is(message); - std::string line; - while (std::getline(is, line)) { - if (_lmp->screen) - fprintf(_lmp->screen,"colvars: %s\n",line.c_str()); - if (_lmp->logfile) - fprintf(_lmp->logfile,"colvars: %s\n",line.c_str()); - } + auto lines = LAMMPS_NS::utils::split_lines(message); + for (const auto &line : lines) + LAMMPS_NS::utils::logmesg(_lmp, message); } From 46c5ff624c8ba70a5f4eeab6c91ef0b66a4b1b3f Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 5 Aug 2024 22:32:55 -0400 Subject: [PATCH 156/499] follow the LAMMPS programming style more closely --- src/COLVARS/colvarproxy_lammps.cpp | 128 +++++++++++++++-------------- src/COLVARS/colvarproxy_lammps.h | 21 +++-- 2 files changed, 77 insertions(+), 72 deletions(-) diff --git a/src/COLVARS/colvarproxy_lammps.cpp b/src/COLVARS/colvarproxy_lammps.cpp index e9098f32a3..c3afa92ce9 100644 --- a/src/COLVARS/colvarproxy_lammps.cpp +++ b/src/COLVARS/colvarproxy_lammps.cpp @@ -8,33 +8,25 @@ // If you wish to distribute your changes, please submit them to the // Colvars repository at GitHub. +#include "colvarproxy_lammps.h" -#include -#include -#include -#include -#include -#include -#include - -#include "lammps.h" +#include "domain.h" #include "error.h" +#include "force.h" +#include "lammps.h" // includes , , , +#include "update.h" #include "utils.h" -#include "random_park.h" #include "colvarmodule.h" #include "colvarproxy.h" -#include "colvarproxy_lammps.h" #include "colvarscript.h" #define HASH_FAIL -1 +/* ---------------------------------------------------------------------- */ -colvarproxy_lammps::colvarproxy_lammps(LAMMPS_NS::LAMMPS *lmp) - : _lmp(lmp) +colvarproxy_lammps::colvarproxy_lammps(LAMMPS_NS::LAMMPS *lmp) : _lmp(lmp), _random(nullptr) { - _random = nullptr; - engine_name_ = "LAMMPS"; first_timestep = true; @@ -47,6 +39,7 @@ colvarproxy_lammps::colvarproxy_lammps(LAMMPS_NS::LAMMPS *lmp) engine_ready_ = false; } +/* ---------------------------------------------------------------------- */ void colvarproxy_lammps::init() { @@ -58,8 +51,7 @@ void colvarproxy_lammps::init() // Create instance of scripting interface script = new colvarscript(this, colvars); - cvm::log("Using LAMMPS interface, version "+ - cvm::to_str(COLVARPROXY_VERSION)+".\n"); + cvm::log("Using LAMMPS interface, version " + cvm::to_str(COLVARPROXY_VERSION) + ".\n"); colvars->cite_feature("LAMMPS engine"); colvars->cite_feature("Colvars-LAMMPS interface"); @@ -73,27 +65,28 @@ void colvarproxy_lammps::init() } } +/* ---------------------------------------------------------------------- */ colvarproxy_lammps::~colvarproxy_lammps() { - if (_random) { - delete _random; - } + if (_random) delete _random; } +/* ---------------------------------------------------------------------- */ void colvarproxy_lammps::set_random_seed(int seed) { - if (_random) { - delete _random; - } + if (_random) delete _random; + _random = new LAMMPS_NS::RanPark(_lmp, seed); } +/* ---------------------------------------------------------------------- */ void colvarproxy_lammps::set_replicas_communicator(MPI_Comm root2root) { inter_comm = root2root; + // initialize multi-replica support, if available if (replica_enabled() == COLVARS_OK) { MPI_Comm_rank(inter_comm, &inter_me); @@ -101,8 +94,10 @@ void colvarproxy_lammps::set_replicas_communicator(MPI_Comm root2root) } } +/* ---------------------------------------------------------------------- + re-initialize data where needed +------------------------------------------------------------------------- */ -// re-initialize data where needed int colvarproxy_lammps::setup() { int error_code = colvarproxy::setup(); @@ -113,15 +108,18 @@ int colvarproxy_lammps::setup() return error_code; } -// trigger colvars computation +/* ---------------------------------------------------------------------- + trigger colvars computation +------------------------------------------------------------------------- */ + double colvarproxy_lammps::compute() { if (cvm::debug()) { - cvm::log(std::string(cvm::line_marker)+ - "colvarproxy_lammps step no. "+ - cvm::to_str(_lmp->update->ntimestep)+" [first - last = "+ - cvm::to_str(_lmp->update->beginstep)+" - "+ - cvm::to_str(_lmp->update->endstep)+"]\n"); + cvm::log(std::string(cvm::line_marker) + + "colvarproxy_lammps step no. " + + cvm::to_str(_lmp->update->ntimestep) + " [first - last = " + + cvm::to_str(_lmp->update->beginstep) + " - " + + cvm::to_str(_lmp->update->endstep) + "]\n"); } if (first_timestep) { @@ -163,40 +161,39 @@ double colvarproxy_lammps::compute() } if (cvm::debug()) { - cvm::log(std::string(cvm::line_marker)+ - "colvarproxy_lammps, step no. "+cvm::to_str(colvarmodule::it)+"\n"+ + cvm::log(std::string(cvm::line_marker) + + "colvarproxy_lammps, step no. " + cvm::to_str(colvarmodule::it) + "\n" + "Updating internal data.\n"); } // zero the forces on the atoms, so that they can be accumulated by the colvars - for (size_t i = 0; i < atoms_new_colvar_forces.size(); i++) { + for (size_t i = 0; i < atoms_new_colvar_forces.size(); i++) atoms_new_colvar_forces[i].reset(); - } bias_energy = 0.0; if (cvm::debug()) { - cvm::log("atoms_ids = "+cvm::to_str(atoms_ids)+"\n"); - cvm::log("atoms_refcount = "+cvm::to_str(atoms_refcount)+"\n"); - cvm::log("atoms_positions = "+cvm::to_str(atoms_positions)+"\n"); - cvm::log("atoms_new_colvar_forces = "+cvm::to_str(atoms_new_colvar_forces)+"\n"); + cvm::log("atoms_ids = " + cvm::to_str(atoms_ids) + "\n"); + cvm::log("atoms_refcount = " + cvm::to_str(atoms_refcount) + "\n"); + cvm::log("atoms_positions = " + cvm::to_str(atoms_positions) + "\n"); + cvm::log("atoms_new_colvar_forces = " + cvm::to_str(atoms_new_colvar_forces) + "\n"); } // Call the collective variable module - if (colvars->calc() != COLVARS_OK) { + if (colvars->calc() != COLVARS_OK) cvm::error("Error in the collective variables module.\n", COLVARS_ERROR); - } if (cvm::debug()) { - cvm::log("atoms_ids = "+cvm::to_str(atoms_ids)+"\n"); - cvm::log("atoms_refcount = "+cvm::to_str(atoms_refcount)+"\n"); - cvm::log("atoms_positions = "+cvm::to_str(atoms_positions)+"\n"); - cvm::log("atoms_new_colvar_forces = "+cvm::to_str(atoms_new_colvar_forces)+"\n"); + cvm::log("atoms_ids = " + cvm::to_str(atoms_ids) + "\n"); + cvm::log("atoms_refcount = " + cvm::to_str(atoms_refcount) + "\n"); + cvm::log("atoms_positions = " + cvm::to_str(atoms_positions) + "\n"); + cvm::log("atoms_new_colvar_forces = " + cvm::to_str(atoms_new_colvar_forces) + "\n"); } return bias_energy; } +/* ---------------------------------------------------------------------- */ cvm::rvector colvarproxy_lammps::position_distance(cvm::atom_pos const &pos1, cvm::atom_pos const &pos2) @@ -209,6 +206,7 @@ cvm::rvector colvarproxy_lammps::position_distance(cvm::atom_pos const &pos1, return {xtmp, ytmp, ztmp}; } +/* ---------------------------------------------------------------------- */ void colvarproxy_lammps::log(std::string const &message) { @@ -217,14 +215,15 @@ void colvarproxy_lammps::log(std::string const &message) LAMMPS_NS::utils::logmesg(_lmp, message); } +/* ---------------------------------------------------------------------- */ void colvarproxy_lammps::error(std::string const &message) { log(message); - _lmp->error->one(FLERR, - "Fatal error in the collective variables module.\n"); + _lmp->error->one(FLERR, "Fatal error in the collective variables module"); } +/* ---------------------------------------------------------------------- */ char const *colvarproxy_lammps::script_obj_to_str(unsigned char *obj) { @@ -232,6 +231,7 @@ char const *colvarproxy_lammps::script_obj_to_str(unsigned char *obj) return reinterpret_cast(obj); } +/* ---------------------------------------------------------------------- */ std::vector colvarproxy_lammps::script_obj_to_str_vector(unsigned char *obj) { @@ -242,47 +242,52 @@ std::vector colvarproxy_lammps::script_obj_to_str_vector(unsigned c return LAMMPS_NS::utils::split_words(input); // :-))) } - +/* ---------------------------------------------------------------------- */ int colvarproxy_lammps::set_unit_system(std::string const &units_in, bool /*check_only*/) { std::string lmp_units = _lmp->update->unit_style; if (units_in != lmp_units) { - cvm::error("Error: Specified unit system for Colvars \"" + units_in + "\" is incompatible with LAMMPS internal units (" + lmp_units + ").\n"); + cvm::error("Error: Specified unit system for Colvars \"" + units_in + + "\" is incompatible with LAMMPS internal units (" + lmp_units + ").\n"); return COLVARS_ERROR; } return COLVARS_OK; } - -// multi-replica support +/* ---------------------------------------------------------------------- + multi-replica support +------------------------------------------------------------------------- */ int colvarproxy_lammps::replica_enabled() { return (inter_comm != MPI_COMM_NULL) ? COLVARS_OK : COLVARS_NOT_IMPLEMENTED; } +/* ---------------------------------------------------------------------- */ int colvarproxy_lammps::replica_index() { return inter_me; } +/* ---------------------------------------------------------------------- */ int colvarproxy_lammps::num_replicas() { return inter_num; } +/* ---------------------------------------------------------------------- */ void colvarproxy_lammps::replica_comm_barrier() { MPI_Barrier(inter_comm); } +/* ---------------------------------------------------------------------- */ -int colvarproxy_lammps::replica_comm_recv(char* msg_data, - int buf_len, int src_rep) +int colvarproxy_lammps::replica_comm_recv(char* msg_data, int buf_len, int src_rep) { MPI_Status status; int retval; @@ -294,9 +299,9 @@ int colvarproxy_lammps::replica_comm_recv(char* msg_data, return retval; } +/* ---------------------------------------------------------------------- */ -int colvarproxy_lammps::replica_comm_send(char* msg_data, - int msg_len, int dest_rep) +int colvarproxy_lammps::replica_comm_send(char* msg_data, int msg_len, int dest_rep) { int retval; retval = MPI_Send(msg_data,msg_len,MPI_CHAR,dest_rep,0,inter_comm); @@ -306,26 +311,26 @@ int colvarproxy_lammps::replica_comm_send(char* msg_data, return retval; } - +/* ---------------------------------------------------------------------- */ int colvarproxy_lammps::check_atom_id(int atom_number) { int const aid = atom_number; if (cvm::debug()) - log("Adding atom "+cvm::to_str(atom_number)+ - " for collective variables calculation.\n"); + log("Adding atom " + cvm::to_str(atom_number) + " for collective variables calculation.\n"); // TODO add upper boundary check? if ((aid < 0)) { - cvm::error("Error: invalid atom number specified, "+ - cvm::to_str(atom_number)+"\n", COLVARS_INPUT_ERROR); + cvm::error("Error: invalid atom number specified, " + + cvm::to_str(atom_number) + "\n", COLVARS_INPUT_ERROR); return COLVARS_INPUT_ERROR; } return aid; } +/* ---------------------------------------------------------------------- */ int colvarproxy_lammps::init_atom(int atom_number) { @@ -340,9 +345,7 @@ int colvarproxy_lammps::init_atom(int atom_number) } aid = check_atom_id(atom_number); - if (aid < 0) { - return aid; - } + if (aid < 0) return aid; int const index = colvarproxy::add_atom_slot(aid); // add entries for the LAMMPS-specific fields @@ -350,4 +353,3 @@ int colvarproxy_lammps::init_atom(int atom_number) return index; } - diff --git a/src/COLVARS/colvarproxy_lammps.h b/src/COLVARS/colvarproxy_lammps.h index 80939a1c1d..d98be37b09 100644 --- a/src/COLVARS/colvarproxy_lammps.h +++ b/src/COLVARS/colvarproxy_lammps.h @@ -16,11 +16,15 @@ #include "colvarproxy.h" #include "colvartypes.h" -#include "domain.h" // IWYU pragma: keep -#include "force.h" // IWYU pragma: keep -#include "lammps.h" // IWYU pragma: keep +#include + #include "random_park.h" -#include "update.h" // IWYU pragma: keep + +// forward declarations + +namespace LAMMPS_NS { +class LAMMPS; +} // namespace LAMMPS_NS /// \brief Communication between colvars and LAMMPS /// (implementation of \link colvarproxy \endlink) @@ -48,7 +52,6 @@ class colvarproxy_lammps : public colvarproxy { friend class cvm::atom; colvarproxy_lammps(LAMMPS_NS::LAMMPS *lmp); - ~colvarproxy_lammps() override; void init(); @@ -63,12 +66,11 @@ class colvarproxy_lammps : public colvarproxy { // disable default and copy constructor private: - colvarproxy_lammps(){}; - colvarproxy_lammps(const colvarproxy_lammps &){}; + colvarproxy_lammps() {}; + colvarproxy_lammps(const colvarproxy_lammps &) {}; // methods for lammps to move data or trigger actions in the proxy public: - bool total_forces_enabled() const override { return total_force_requested; }; bool total_forces_same_step() const override { return true; }; bool want_exit() const { return do_exit; }; @@ -91,7 +93,8 @@ class colvarproxy_lammps : public colvarproxy { void log(std::string const &message) override; void error(std::string const &message) override; - cvm::rvector position_distance(cvm::atom_pos const &pos1, cvm::atom_pos const &pos2) const override; + cvm::rvector position_distance(cvm::atom_pos const &pos1, + cvm::atom_pos const &pos2) const override; cvm::real rand_gaussian(void) override { return _random->gaussian(); }; From ea3fb32805ac3d01d3ca8fcd54c3bb7ee4ee8136 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 5 Aug 2024 23:11:38 -0400 Subject: [PATCH 157/499] comm info is more distracting than useful --- tools/lammps-gui/lammpsgui.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/tools/lammps-gui/lammpsgui.cpp b/tools/lammps-gui/lammpsgui.cpp index b5f63b66f6..612e6f1ced 100644 --- a/tools/lammps-gui/lammpsgui.cpp +++ b/tools/lammps-gui/lammpsgui.cpp @@ -701,7 +701,7 @@ void LammpsGui::inspect_file(const QString &fileName) lammps.command("clear"); lammps.command(QString("read_restart %1").arg(fileName).toLocal8Bit()); capturer->BeginCapture(); - lammps.command("info system comm group compute fix"); + lammps.command("info system group compute fix"); capturer->EndCapture(); auto info = capturer->GetCapture(); auto infolog = QString("%1.info.log").arg(fileName); From 6492ef132068e7b08745a2b915636e5b038c5962 Mon Sep 17 00:00:00 2001 From: Jacob Gissinger Date: Mon, 5 Aug 2024 23:32:45 -0400 Subject: [PATCH 158/499] type labels for other KSPACE pair_styles --- src/KSPACE/pair_lj_long_tip4p_long.cpp | 14 +++++++------- src/KSPACE/pair_tip4p_long.cpp | 12 ++++++------ 2 files changed, 13 insertions(+), 13 deletions(-) diff --git a/src/KSPACE/pair_lj_long_tip4p_long.cpp b/src/KSPACE/pair_lj_long_tip4p_long.cpp index 187b22a78a..879a43b5dd 100644 --- a/src/KSPACE/pair_lj_long_tip4p_long.cpp +++ b/src/KSPACE/pair_lj_long_tip4p_long.cpp @@ -1440,16 +1440,16 @@ void PairLJLongTIP4PLong::settings(int narg, char **arg) if (!((ewald_order^ewald_off)&(1<<1))) error->all(FLERR, "Coulomb cut not supported in pair_style lj/long/tip4p/long"); - typeO = utils::inumeric(FLERR,arg[1],false,lmp); - typeH = utils::inumeric(FLERR,arg[2],false,lmp); - typeB = utils::inumeric(FLERR,arg[3],false,lmp); - typeA = utils::inumeric(FLERR,arg[4],false,lmp); - qdist = utils::numeric(FLERR,arg[5],false,lmp); + typeO = utils::expand_type_int(FLERR, arg[1], Atom::ATOM, lmp); + typeH = utils::expand_type_int(FLERR, arg[2], Atom::ATOM, lmp); + typeB = utils::expand_type_int(FLERR, arg[3], Atom::BOND, lmp); + typeA = utils::expand_type_int(FLERR, arg[4], Atom::ANGLE, lmp); + qdist = utils::numeric(FLERR, arg[5], false, lmp); - cut_lj_global = utils::numeric(FLERR,arg[6],false,lmp); + cut_lj_global = utils::numeric(FLERR, arg[6], false, lmp); if (narg == 8) cut_coul = cut_lj_global; - else cut_coul = utils::numeric(FLERR,arg[7],false,lmp); + else cut_coul = utils::numeric(FLERR, arg[7], false, lmp); // reset cutoffs that have been explicitly set diff --git a/src/KSPACE/pair_tip4p_long.cpp b/src/KSPACE/pair_tip4p_long.cpp index 637a272e49..2d93ba1937 100644 --- a/src/KSPACE/pair_tip4p_long.cpp +++ b/src/KSPACE/pair_tip4p_long.cpp @@ -392,13 +392,13 @@ void PairTIP4PLong::settings(int narg, char **arg) { if (narg != 6) error->all(FLERR,"Illegal pair_style command"); - typeO = utils::inumeric(FLERR,arg[0],false,lmp); - typeH = utils::inumeric(FLERR,arg[1],false,lmp); - typeB = utils::inumeric(FLERR,arg[2],false,lmp); - typeA = utils::inumeric(FLERR,arg[3],false,lmp); - qdist = utils::numeric(FLERR,arg[4],false,lmp); + typeO = utils::expand_type_int(FLERR, arg[0], Atom::ATOM, lmp); + typeH = utils::expand_type_int(FLERR, arg[1], Atom::ATOM, lmp); + typeB = utils::expand_type_int(FLERR, arg[2], Atom::BOND, lmp); + typeA = utils::expand_type_int(FLERR, arg[3], Atom::ANGLE, lmp); + qdist = utils::numeric(FLERR, arg[4], false, lmp); - cut_coul = utils::numeric(FLERR,arg[5],false,lmp); + cut_coul = utils::numeric(FLERR, arg[5], false, lmp); } /* ---------------------------------------------------------------------- From 0b87199e4a9ddfc351ce15ef15e5e9f70c0e714d Mon Sep 17 00:00:00 2001 From: Jacob Gissinger Date: Mon, 5 Aug 2024 23:50:09 -0400 Subject: [PATCH 159/499] docs for tip4p type labels update lj/cut and lj/long --- doc/src/pair_lj_cut_tip4p.rst | 13 +++++++++---- doc/src/pair_lj_long.rst | 9 +++++++-- 2 files changed, 16 insertions(+), 6 deletions(-) diff --git a/doc/src/pair_lj_cut_tip4p.rst b/doc/src/pair_lj_cut_tip4p.rst index d95f356ab7..90fd3f8fd8 100644 --- a/doc/src/pair_lj_cut_tip4p.rst +++ b/doc/src/pair_lj_cut_tip4p.rst @@ -28,14 +28,14 @@ Syntax .. parsed-literal:: *lj/cut/tip4p/cut* args = otype htype btype atype qdist cutoff (cutoff2) - otype,htype = atom types for TIP4P O and H - btype,atype = bond and angle types for TIP4P waters + otype,htype = atom types (numeric or type label) for TIP4P O and H + btype,atype = bond and angle types (numeric or type label) for TIP4P waters qdist = distance from O atom to massless charge (distance units) cutoff = global cutoff for LJ (and Coulombic if only 1 arg) (distance units) cutoff2 = global cutoff for Coulombic (optional) (distance units) *lj/cut/tip4p/long* args = otype htype btype atype qdist cutoff (cutoff2) - otype,htype = atom types for TIP4P O and H - btype,atype = bond and angle types for TIP4P waters + otype,htype = atom types (numeric or type label) for TIP4P O and H + btype,atype = bond and angle types (numeric or type label) for TIP4P waters qdist = distance from O atom to massless charge (distance units) cutoff = global cutoff for LJ (and Coulombic if only 1 arg) (distance units) cutoff2 = global cutoff for Coulombic (optional) (distance units) @@ -55,6 +55,11 @@ Examples pair_coeff * * 100.0 3.0 pair_coeff 1 1 100.0 3.5 9.0 + labelmap atom 1 OW 2 HW + labelmap bond 1 HW-OW + labelmap angle 1 HW-OW-HW + pair_style lj/cut/tip4p/long OW HW HW-OW HW-OW-HW 0.15 12.0 + Description """"""""""" diff --git a/doc/src/pair_lj_long.rst b/doc/src/pair_lj_long.rst index 02ce9b0de5..d647a885f8 100644 --- a/doc/src/pair_lj_long.rst +++ b/doc/src/pair_lj_long.rst @@ -44,8 +44,8 @@ Syntax flag_coul = *long* or *off* *long* = use Kspace long-range summation for Coulombic 1/r term *off* = omit Coulombic term - otype,htype = atom types for TIP4P O and H - btype,atype = bond and angle types for TIP4P waters + otype,htype = atom types (numeric or type label) for TIP4P O and H + btype,atype = bond and angle types (numeric or type label) for TIP4P waters qdist = distance from O atom to massless charge (distance units) cutoff = global cutoff for LJ (and Coulombic if only 1 arg) (distance units) cutoff2 = global cutoff for Coulombic (optional) (distance units) @@ -66,6 +66,11 @@ Examples pair_coeff * * 100.0 3.0 pair_coeff 1 1 100.0 3.5 9.0 + labelmap atom 1 OW 2 HW + labelmap bond 1 HW-OW + labelmap angle 1 HW-OW-HW + pair_style lj/cut/tip4p/long OW HW HW-OW HW-OW-HW 0.15 12.0 + Description """"""""""" From ca0e155b9d1e2c493d87ae9307e6debe41f746e2 Mon Sep 17 00:00:00 2001 From: Jacob Gissinger Date: Mon, 5 Aug 2024 23:56:47 -0400 Subject: [PATCH 160/499] type labels for FEP tip4p styles --- src/FEP/pair_lj_cut_tip4p_long_soft.cpp | 20 ++++++++++---------- src/FEP/pair_tip4p_long_soft.cpp | 16 ++++++++-------- 2 files changed, 18 insertions(+), 18 deletions(-) diff --git a/src/FEP/pair_lj_cut_tip4p_long_soft.cpp b/src/FEP/pair_lj_cut_tip4p_long_soft.cpp index d0a0d846a9..62ee64f1bd 100644 --- a/src/FEP/pair_lj_cut_tip4p_long_soft.cpp +++ b/src/FEP/pair_lj_cut_tip4p_long_soft.cpp @@ -408,18 +408,18 @@ void PairLJCutTIP4PLongSoft::settings(int narg, char **arg) { if (narg < 9 || narg > 10) error->all(FLERR,"Illegal pair_style command"); - typeO = utils::inumeric(FLERR,arg[0],false,lmp); - typeH = utils::inumeric(FLERR,arg[1],false,lmp); - typeB = utils::inumeric(FLERR,arg[2],false,lmp); - typeA = utils::inumeric(FLERR,arg[3],false,lmp); - qdist = utils::numeric(FLERR,arg[4],false,lmp); - nlambda = utils::numeric(FLERR,arg[5],false,lmp); - alphalj = utils::numeric(FLERR,arg[6],false,lmp); - alphac = utils::numeric(FLERR,arg[7],false,lmp); + typeO = utils::expand_type_int(FLERR, arg[0], Atom::ATOM, lmp); + typeH = utils::expand_type_int(FLERR, arg[1], Atom::ATOM, lmp); + typeB = utils::expand_type_int(FLERR, arg[2], Atom::BOND, lmp); + typeA = utils::expand_type_int(FLERR, arg[3], Atom::ANGLE, lmp); + qdist = utils::numeric(FLERR, arg[4], false, lmp); + nlambda = utils::numeric(FLERR, arg[5], false, lmp); + alphalj = utils::numeric(FLERR, arg[6], false, lmp); + alphac = utils::numeric(FLERR, arg[7], false, lmp); - cut_lj_global = utils::numeric(FLERR,arg[8],false,lmp); + cut_lj_global = utils::numeric(FLERR, arg[8], false, lmp); if (narg == 9) cut_coul = cut_lj_global; - else cut_coul = utils::numeric(FLERR,arg[9],false,lmp); + else cut_coul = utils::numeric(FLERR, arg[9], false, lmp); // reset cutoffs that have been explicitly set diff --git a/src/FEP/pair_tip4p_long_soft.cpp b/src/FEP/pair_tip4p_long_soft.cpp index 09351f9e05..44dd9552d2 100644 --- a/src/FEP/pair_tip4p_long_soft.cpp +++ b/src/FEP/pair_tip4p_long_soft.cpp @@ -376,16 +376,16 @@ void PairTIP4PLongSoft::settings(int narg, char **arg) { if (narg != 8) error->all(FLERR,"Illegal pair_style command"); - typeO = utils::inumeric(FLERR,arg[0],false,lmp); - typeH = utils::inumeric(FLERR,arg[1],false,lmp); - typeB = utils::inumeric(FLERR,arg[2],false,lmp); - typeA = utils::inumeric(FLERR,arg[3],false,lmp); - qdist = utils::numeric(FLERR,arg[4],false,lmp); + typeO = utils::expand_type_int(FLERR, arg[0], Atom::ATOM, lmp); + typeH = utils::expand_type_int(FLERR, arg[1], Atom::ATOM, lmp); + typeB = utils::expand_type_int(FLERR, arg[2], Atom::BOND, lmp); + typeA = utils::expand_type_int(FLERR, arg[3], Atom::ANGLE, lmp); + qdist = utils::numeric(FLERR, arg[4], false, lmp); - nlambda = utils::numeric(FLERR,arg[5],false,lmp); - alphac = utils::numeric(FLERR,arg[6],false,lmp); + nlambda = utils::numeric(FLERR, arg[5], false, lmp); + alphac = utils::numeric(FLERR, arg[6], false, lmp); - cut_coul = utils::numeric(FLERR,arg[7],false,lmp); + cut_coul = utils::numeric(FLERR, arg[7], false, lmp); } /* ---------------------------------------------------------------------- From 175334372724389d95a73da1c638dcb64c0dec0a Mon Sep 17 00:00:00 2001 From: Jacob Gissinger Date: Tue, 6 Aug 2024 00:01:35 -0400 Subject: [PATCH 161/499] copy/paste error --- doc/src/pair_lj_long.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/doc/src/pair_lj_long.rst b/doc/src/pair_lj_long.rst index d647a885f8..8ed927f932 100644 --- a/doc/src/pair_lj_long.rst +++ b/doc/src/pair_lj_long.rst @@ -69,7 +69,7 @@ Examples labelmap atom 1 OW 2 HW labelmap bond 1 HW-OW labelmap angle 1 HW-OW-HW - pair_style lj/cut/tip4p/long OW HW HW-OW HW-OW-HW 0.15 12.0 + pair_style lj/long/tip4p/long long long OW HW HW-OW HW-OW-HW 0.15 12.0 Description """"""""""" From 2627d90adf4038328a50c44ff0a13a47659b115b Mon Sep 17 00:00:00 2001 From: Jacob Gissinger Date: Tue, 6 Aug 2024 00:04:16 -0400 Subject: [PATCH 162/499] docs for FEP tip4p type labels --- doc/src/pair_fep_soft.rst | 13 +++++++++---- 1 file changed, 9 insertions(+), 4 deletions(-) diff --git a/doc/src/pair_fep_soft.rst b/doc/src/pair_fep_soft.rst index 20e17ce0b4..a3659499bd 100644 --- a/doc/src/pair_fep_soft.rst +++ b/doc/src/pair_fep_soft.rst @@ -97,8 +97,8 @@ Syntax cutoff = global cutoff for LJ (and Coulombic if only 1 arg) (distance units) cutoff2 = global cutoff for Coulombic (optional) (distance units) *lj/cut/tip4p/long/soft* args = otype htype btype atype qdist n alpha_LJ alpha_C cutoff (cutoff2) - otype,htype = atom types for TIP4P O and H - btype,atype = bond and angle types for TIP4P waters + otype,htype = atom types (numeric or type label) for TIP4P O and H + btype,atype = bond and angle types (numeric or type label) for TIP4P waters qdist = distance from O atom to massless charge (distance units) n, alpha_LJ, alpha_C = parameters of the soft-core potential cutoff = global cutoff for LJ (and Coulombic if only 1 arg) (distance units) @@ -125,8 +125,8 @@ Syntax n, alpha_C = parameters of the soft-core potential cutoff = global cutoff for Coulomb interactions (distance units) *tip4p/long/soft* args = otype htype btype atype qdist n alpha_C cutoff - otype,htype = atom types for TIP4P O and H - btype,atype = bond and angle types for TIP4P waters + otype,htype = atom types (numeric or type label) for TIP4P O and H + btype,atype = bond and angle types (numeric or type label) for TIP4P waters qdist = distance from O atom to massless charge (distance units) n, alpha_C = parameters of the soft-core potential cutoff = global cutoff for Coulomb interactions (distance units) @@ -161,6 +161,11 @@ Examples pair_coeff * * 0.155 3.1536 1.0 pair_coeff 1 1 0.155 3.1536 1.0 9.5 + labelmap atom 1 OW 2 HW + labelmap bond 1 HW-OW + labelmap angle 1 HW-OW-HW + pair_style lj/cut/tip4p/long/soft OW HW HW-OW HW-OW-HW 0.15 2.0 0.5 10.0 9.8 + pair_style lj/charmm/coul/long 2.0 0.5 10.0 8.0 10.0 pair_style lj/charmm/coul/long 2.0 0.5 10.0 8.0 10.0 9.0 pair_coeff * * 0.28 3.1 1.0 From bba2ec9adf460fc4c154265ea0b85eceafd2aa8f Mon Sep 17 00:00:00 2001 From: Jacob Gissinger Date: Tue, 6 Aug 2024 00:08:11 -0400 Subject: [PATCH 163/499] type labels for MOLECULE tip4p styles --- src/MOLECULE/pair_lj_cut_tip4p_cut.cpp | 14 +++++++------- src/MOLECULE/pair_tip4p_cut.cpp | 12 ++++++------ 2 files changed, 13 insertions(+), 13 deletions(-) diff --git a/src/MOLECULE/pair_lj_cut_tip4p_cut.cpp b/src/MOLECULE/pair_lj_cut_tip4p_cut.cpp index 5be1de82a9..899768082b 100644 --- a/src/MOLECULE/pair_lj_cut_tip4p_cut.cpp +++ b/src/MOLECULE/pair_lj_cut_tip4p_cut.cpp @@ -426,15 +426,15 @@ void PairLJCutTIP4PCut::settings(int narg, char **arg) { if (narg < 6 || narg > 7) error->all(FLERR,"Illegal pair_style command"); - typeO = utils::inumeric(FLERR,arg[0],false,lmp); - typeH = utils::inumeric(FLERR,arg[1],false,lmp); - typeB = utils::inumeric(FLERR,arg[2],false,lmp); - typeA = utils::inumeric(FLERR,arg[3],false,lmp); - qdist = utils::numeric(FLERR,arg[4],false,lmp); + typeO = utils::expand_type_int(FLERR, arg[0], Atom::ATOM, lmp); + typeH = utils::expand_type_int(FLERR, arg[1], Atom::ATOM, lmp); + typeB = utils::expand_type_int(FLERR, arg[2], Atom::BOND, lmp); + typeA = utils::expand_type_int(FLERR, arg[3], Atom::ANGLE, lmp); + qdist = utils::numeric(FLERR, arg[4], false, lmp); - cut_lj_global = utils::numeric(FLERR,arg[5],false,lmp); + cut_lj_global = utils::numeric(FLERR, arg[5], false, lmp); if (narg == 6) cut_coul = cut_lj_global; - else cut_coul = utils::numeric(FLERR,arg[6],false,lmp); + else cut_coul = utils::numeric(FLERR, arg[6], false, lmp); cut_coulsq = cut_coul * cut_coul; cut_coulsqplus = (cut_coul + 2.0*qdist) * (cut_coul + 2.0*qdist); diff --git a/src/MOLECULE/pair_tip4p_cut.cpp b/src/MOLECULE/pair_tip4p_cut.cpp index 73a5651e6b..d8d657850a 100644 --- a/src/MOLECULE/pair_tip4p_cut.cpp +++ b/src/MOLECULE/pair_tip4p_cut.cpp @@ -375,12 +375,12 @@ void PairTIP4PCut::settings(int narg, char **arg) { if (narg != 6) error->all(FLERR,"Illegal pair_style command"); - typeO = utils::inumeric(FLERR,arg[0],false,lmp); - typeH = utils::inumeric(FLERR,arg[1],false,lmp); - typeB = utils::inumeric(FLERR,arg[2],false,lmp); - typeA = utils::inumeric(FLERR,arg[3],false,lmp); - qdist = utils::numeric(FLERR,arg[4],false,lmp); - cut_coul = utils::numeric(FLERR,arg[5],false,lmp); + typeO = utils::expand_type_int(FLERR, arg[0], Atom::ATOM, lmp); + typeH = utils::expand_type_int(FLERR, arg[1], Atom::ATOM, lmp); + typeB = utils::expand_type_int(FLERR, arg[2], Atom::BOND, lmp); + typeA = utils::expand_type_int(FLERR, arg[3], Atom::ANGLE, lmp); + qdist = utils::numeric(FLERR, arg[4], false, lmp); + cut_coul = utils::numeric(FLERR, arg[5], false, lmp); cut_coulsq = cut_coul * cut_coul; cut_coulsqplus = (cut_coul + 2.0*qdist) * (cut_coul + 2.0*qdist); From 5d5303b59edc4978b141b08193710ac0bba04e2e Mon Sep 17 00:00:00 2001 From: Jacob Gissinger Date: Tue, 6 Aug 2024 00:21:25 -0400 Subject: [PATCH 164/499] wrong link --- doc/src/Howto_tip4p.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/doc/src/Howto_tip4p.rst b/doc/src/Howto_tip4p.rst index bc6e91b6b0..6fadbb4a8d 100644 --- a/doc/src/Howto_tip4p.rst +++ b/doc/src/Howto_tip4p.rst @@ -25,7 +25,7 @@ There are two ways to implement TIP4P water in LAMMPS: This can be done with the following pair styles for Coulomb with a cutoff: - * :doc:`pair_style tip4p/cut ` + * :doc:`pair_style tip4p/cut ` * :doc:`pair_style lj/cut/tip4p/cut ` or these commands for a long-range Coulomb treatment: From f956fb105962f29b6046b54613d92f916f5684f8 Mon Sep 17 00:00:00 2001 From: Jacob Gissinger Date: Tue, 6 Aug 2024 00:29:00 -0400 Subject: [PATCH 165/499] Update pair_coul.rst --- doc/src/pair_coul.rst | 19 ++++++++++++++++--- 1 file changed, 16 insertions(+), 3 deletions(-) diff --git a/doc/src/pair_coul.rst b/doc/src/pair_coul.rst index 2a011dc2d2..6372838620 100644 --- a/doc/src/pair_coul.rst +++ b/doc/src/pair_coul.rst @@ -93,12 +93,19 @@ Syntax pair_style coul/long cutoff pair_style coul/wolf alpha cutoff pair_style coul/streitz cutoff keyword alpha + + * cutoff = global cutoff for Coulombic interactions + * kappa = Debye length (inverse distance units) + * alpha = damping parameter (inverse distance units) + +.. code-block:: LAMMPS + pair_style tip4p/cut otype htype btype atype qdist cutoff pair_style tip4p/long otype htype btype atype qdist cutoff -* cutoff = global cutoff for Coulombic interactions -* kappa = Debye length (inverse distance units) -* alpha = damping parameter (inverse distance units) + * otype,htype = atom types (numeric or type label) for TIP4P O and H + * btype,atype = bond and angle types (numeric or type label) for TIP4P waters + * qdist = distance from O atom to massless charge (distance units) Examples """""""" @@ -138,6 +145,12 @@ Examples pair_style tip4p/long 1 2 7 8 0.15 10.0 pair_coeff * * + labelmap atom 1 OW 2 HW + labelmap bond 1 HW-OW + labelmap angle 1 HW-OW-HW + pair_style tip4p/cut OW HW HW-OW HW-OW-HW 0.15 12.0 + pair_coeff * * + Description """"""""""" From f21dec8b06faa311a312c6753a21cd0630e8897a Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Mon, 5 Aug 2024 23:40:05 -0500 Subject: [PATCH 166/499] Fixed issues with empty output, thus no Step nor Loop --- tools/regression-tests/run_tests.py | 26 ++++++++++++++++++-------- 1 file changed, 18 insertions(+), 8 deletions(-) diff --git a/tools/regression-tests/run_tests.py b/tools/regression-tests/run_tests.py index 63d16d28b2..8505458087 100644 --- a/tools/regression-tests/run_tests.py +++ b/tools/regression-tests/run_tests.py @@ -279,20 +279,15 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file # restore the nprocs value in the configuration config['nprocs'] = saved_nprocs - # check if a log.lammps file exists in the current folder - if os.path.isfile("log.lammps") == False: - logger.info(f" ERROR: No log.lammps generated with {input_test} with return code {returncode}. Check the {log_file} for the run output.\n") + if "Step" not in output or "Loop" not in output: + logger.info(f" ERROR: no Step nor Loop in the output failed. Check the {log_file} for the run output.\n") logger.info(f"\n{input_test}:") logger.info(f"\n{error}") - progress.write(f"{input}: {{ folder: {input_folder}, status: \"error, no log.lammps\" }}\n") + progress.write(f"{input}: {{ folder: {input_folder}, status: \"error, no Step nor Loop in the output.\" }}\n") progress.close() num_error = num_error + 1 test_id = test_id + 1 continue - else: - # save a copy of the log file - cmd_str = f"cp log.lammps log.{basename}.{nprocs}" - p = subprocess.run(cmd_str, shell=True, text=True, capture_output=True) # check if the output contains ERROR if "ERROR" in output: @@ -319,6 +314,21 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file test_id = test_id + 1 continue + # check if a log.lammps file exists in the current folder + if os.path.isfile("log.lammps") == False: + logger.info(f" ERROR: No log.lammps generated with {input_test} with return code {returncode}. Check the {log_file} for the run output.\n") + logger.info(f"\n{input_test}:") + logger.info(f"\n{error}") + progress.write(f"{input}: {{ folder: {input_folder}, status: \"error, no log.lammps\" }}\n") + progress.close() + num_error = num_error + 1 + test_id = test_id + 1 + continue + else: + # save a copy of the log file + cmd_str = f"cp log.lammps log.{basename}.{nprocs}" + p = subprocess.run(cmd_str, shell=True, text=True, capture_output=True) + # process thermo output in log.lammps from the run thermo = extract_data_to_yaml("log.lammps") num_runs = len(thermo) From 494660700a54f1dea3bb3ef039165e8389b11971 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 6 Aug 2024 00:59:23 -0400 Subject: [PATCH 167/499] reduce default size of image viewer --- tools/lammps-gui/imageviewer.cpp | 4 ++-- tools/lammps-gui/preferences.cpp | 2 +- 2 files changed, 3 insertions(+), 3 deletions(-) diff --git a/tools/lammps-gui/imageviewer.cpp b/tools/lammps-gui/imageviewer.cpp index 3650a552f8..056881e502 100644 --- a/tools/lammps-gui/imageviewer.cpp +++ b/tools/lammps-gui/imageviewer.cpp @@ -167,7 +167,7 @@ ImageViewer::ImageViewer(const QString &fileName, LammpsWrapper *_lammps, QStrin auto *xval = new QSpinBox; xval->setRange(100, 10000); xval->setStepType(QAbstractSpinBox::AdaptiveDecimalStepType); - xval->setValue(settings.value("xsize", "800").toInt()); + xval->setValue(settings.value("xsize", "600").toInt()); xval->setObjectName("xsize"); xval->setToolTip("Set rendered image width"); xval->setMinimumSize(bsize); @@ -318,7 +318,7 @@ void ImageViewer::reset_view() { QSettings settings; settings.beginGroup("snapshot"); - xsize = settings.value("xsize", "800").toInt(); + xsize = settings.value("xsize", "600").toInt(); ysize = settings.value("ysize", "600").toInt(); zoom = settings.value("zoom", 1.0).toDouble(); hrot = settings.value("hrot", 60).toInt(); diff --git a/tools/lammps-gui/preferences.cpp b/tools/lammps-gui/preferences.cpp index 015137e710..66a82263cc 100644 --- a/tools/lammps-gui/preferences.cpp +++ b/tools/lammps-gui/preferences.cpp @@ -455,7 +455,7 @@ SnapshotTab::SnapshotTab(QSettings *_settings, QWidget *parent) : auto *cback = new QLabel("Background Color:"); auto *cbox = new QLabel("Box Color:"); settings->beginGroup("snapshot"); - auto *xval = new QLineEdit(settings->value("xsize", "800").toString()); + auto *xval = new QLineEdit(settings->value("xsize", "600").toString()); auto *yval = new QLineEdit(settings->value("ysize", "600").toString()); auto *zval = new QLineEdit(settings->value("zoom", "1.0").toString()); auto *aval = new QCheckBox; From 543ceaaf892a19946c28ef2110f81c7f86ae2f1e Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 6 Aug 2024 06:17:44 -0400 Subject: [PATCH 168/499] when using "write_data" with "noinit" and "pair ij" generate missing pair coeffs by calling Pair::init_one() --- src/write_data.cpp | 77 ++++++++++++++++++++++++---------------------- src/write_data.h | 2 +- 2 files changed, 42 insertions(+), 37 deletions(-) diff --git a/src/write_data.cpp b/src/write_data.cpp index bc6f1773d4..76d1c598ca 100644 --- a/src/write_data.cpp +++ b/src/write_data.cpp @@ -42,11 +42,7 @@ enum{ELLIPSOID,LINE,TRIANGLE,BODY}; // also in AtomVecHybrid /* ---------------------------------------------------------------------- */ -WriteData::WriteData(LAMMPS *lmp) : Command(lmp) -{ - MPI_Comm_rank(world,&me); - MPI_Comm_size(world,&nprocs); -} +WriteData::WriteData(LAMMPS *lmp) : Command(lmp) {} /* ---------------------------------------------------------------------- called as write_data command in input script @@ -74,12 +70,12 @@ void WriteData::command(int narg, char **arg) fixflag = 1; triclinic_general = 0; lmapflag = 1; + noinitflag = 0; // store current (default) setting since we may change it int domain_triclinic_general = domain->triclinic_general; int types_style = atom->types_style; - int noinit = 0; int iarg = 1; while (iarg < narg) { @@ -90,7 +86,7 @@ void WriteData::command(int narg, char **arg) else error->all(FLERR,"Unknown write_data pair option: {}", arg[iarg+1]); iarg += 2; } else if (strcmp(arg[iarg],"noinit") == 0) { - noinit = 1; + noinitflag = 1; iarg++; } else if (strcmp(arg[iarg],"nocoeff") == 0) { coeffflag = 0; @@ -130,7 +126,7 @@ void WriteData::command(int narg, char **arg) // pair->init() can fail due to various unset values: // e.g. pair hybrid coeffs, dpd ghost-atom velocity setting - if (noinit == 0) { + if (noinitflag == 0) { if (comm->me == 0) utils::logmesg(lmp,"System init for write_data ...\n"); lmp->init(); @@ -206,7 +202,7 @@ void WriteData::write(const std::string &file) // open data file - if (me == 0) { + if (comm->me == 0) { fp = fopen(file.c_str(),"w"); if (fp == nullptr) error->one(FLERR,"Cannot open data file {}: {}", file, utils::getsyserror()); @@ -215,7 +211,7 @@ void WriteData::write(const std::string &file) // proc 0 writes header, ntype-length arrays, force fields // label map must come before coeffs - if (me == 0) { + if (comm->me == 0) { header(); if (lmapflag && atom->labelmapflag) atom->lmap->write_data(fp); type_arrays(); @@ -234,7 +230,7 @@ void WriteData::write(const std::string &file) if (atom->tag_enable) { if (natoms) velocities(); } else { - if (me == 0) + if (comm->me == 0) error->warning(FLERR, "Not writing Velocities section of data file without atom IDs"); } @@ -269,7 +265,7 @@ void WriteData::write(const std::string &file) // close data file - if (me == 0) fclose(fp); + if (comm->me == 0) fclose(fp); } /* ---------------------------------------------------------------------- @@ -370,6 +366,15 @@ void WriteData::force_fields() fmt::print(fp,"\nPair Coeffs # {}\n\n", force->pair_style); force->pair->write_data(fp); } else if (pairflag == IJ) { + // try computing mixed pair coeffs in case we skipped lmp->init() + // this block of code is currently only accessed from LAMMPS-GUI's restart inspector + if (force->pair->allocated && noinitflag) { + if (comm->me == 0) error->warning(FLERR,"Computing missing pair coeffs from mixing"); + for (int i=1; i < atom->ntypes; ++i) + for (int j=i; j <=atom->ntypes; ++j) + if (!force->pair->setflag[i][j]) + force->pair->init_one(i, j); + } fmt::print(fp,"\nPairIJ Coeffs # {}\n\n", force->pair_style); force->pair->write_data_all(fp); } @@ -407,7 +412,7 @@ void WriteData::atoms() MPI_Allreduce(&sendrow,&maxrow,1,MPI_INT,MPI_MAX,world); double **buf; - if (me == 0) memory->create(buf,MAX(1,maxrow),ncol,"write_data:buf"); + if (comm->me == 0) memory->create(buf,MAX(1,maxrow),ncol,"write_data:buf"); else memory->create(buf,MAX(1,sendrow),ncol,"write_data:buf"); // pack my atom data into buf @@ -420,12 +425,12 @@ void WriteData::atoms() int tmp,recvrow; - if (me == 0) { + if (comm->me == 0) { MPI_Status status; MPI_Request request; fmt::print(fp,"\nAtoms # {}\n\n",atom->atom_style); - for (int iproc = 0; iproc < nprocs; iproc++) { + for (int iproc = 0; iproc < comm->nprocs; iproc++) { if (iproc) { MPI_Irecv(&buf[0][0],maxrow*ncol,MPI_DOUBLE,iproc,0,world,&request); MPI_Send(&tmp,0,MPI_INT,iproc,0,world); @@ -460,7 +465,7 @@ void WriteData::velocities() MPI_Allreduce(&sendrow,&maxrow,1,MPI_INT,MPI_MAX,world); double **buf; - if (me == 0) memory->create(buf,MAX(1,maxrow),ncol,"write_data:buf"); + if (comm->me == 0) memory->create(buf,MAX(1,maxrow),ncol,"write_data:buf"); else memory->create(buf,MAX(1,sendrow),ncol,"write_data:buf"); // pack my velocity data into buf @@ -473,12 +478,12 @@ void WriteData::velocities() int tmp,recvrow; - if (me == 0) { + if (comm->me == 0) { MPI_Status status; MPI_Request request; fputs("\nVelocities\n\n",fp); - for (int iproc = 0; iproc < nprocs; iproc++) { + for (int iproc = 0; iproc < comm->nprocs; iproc++) { if (iproc) { MPI_Irecv(&buf[0][0],maxrow*ncol,MPI_DOUBLE,iproc,0,world,&request); MPI_Send(&tmp,0,MPI_INT,iproc,0,world); @@ -513,7 +518,7 @@ void WriteData::bonds() MPI_Allreduce(&sendrow,&maxrow,1,MPI_INT,MPI_MAX,world); tagint **buf; - if (me == 0) memory->create(buf,MAX(1,maxrow),ncol,"write_data:buf"); + if (comm->me == 0) memory->create(buf,MAX(1,maxrow),ncol,"write_data:buf"); else memory->create(buf,MAX(1,sendrow),ncol,"write_data:buf"); // pack my bond data into buf @@ -527,12 +532,12 @@ void WriteData::bonds() int tmp,recvrow; int index = 1; - if (me == 0) { + if (comm->me == 0) { MPI_Status status; MPI_Request request; fputs("\nBonds\n\n",fp); - for (int iproc = 0; iproc < nprocs; iproc++) { + for (int iproc = 0; iproc < comm->nprocs; iproc++) { if (iproc) { MPI_Irecv(&buf[0][0],maxrow*ncol,MPI_LMP_TAGINT,iproc,0,world,&request); MPI_Send(&tmp,0,MPI_INT,iproc,0,world); @@ -568,7 +573,7 @@ void WriteData::angles() MPI_Allreduce(&sendrow,&maxrow,1,MPI_INT,MPI_MAX,world); tagint **buf; - if (me == 0) memory->create(buf,MAX(1,maxrow),ncol,"write_data:buf"); + if (comm->me == 0) memory->create(buf,MAX(1,maxrow),ncol,"write_data:buf"); else memory->create(buf,MAX(1,sendrow),ncol,"write_data:buf"); // pack my angle data into buf @@ -582,12 +587,12 @@ void WriteData::angles() int tmp,recvrow; int index = 1; - if (me == 0) { + if (comm->me == 0) { MPI_Status status; MPI_Request request; fputs("\nAngles\n\n",fp); - for (int iproc = 0; iproc < nprocs; iproc++) { + for (int iproc = 0; iproc < comm->nprocs; iproc++) { if (iproc) { MPI_Irecv(&buf[0][0],maxrow*ncol,MPI_LMP_TAGINT,iproc,0,world,&request); MPI_Send(&tmp,0,MPI_INT,iproc,0,world); @@ -623,7 +628,7 @@ void WriteData::dihedrals() MPI_Allreduce(&sendrow,&maxrow,1,MPI_INT,MPI_MAX,world); tagint **buf; - if (me == 0) memory->create(buf,MAX(1,maxrow),ncol,"write_data:buf"); + if (comm->me == 0) memory->create(buf,MAX(1,maxrow),ncol,"write_data:buf"); else memory->create(buf,MAX(1,sendrow),ncol,"write_data:buf"); // pack my dihedral data into buf @@ -637,12 +642,12 @@ void WriteData::dihedrals() int tmp,recvrow; int index = 1; - if (me == 0) { + if (comm->me == 0) { MPI_Status status; MPI_Request request; fputs("\nDihedrals\n\n",fp); - for (int iproc = 0; iproc < nprocs; iproc++) { + for (int iproc = 0; iproc < comm->nprocs; iproc++) { if (iproc) { MPI_Irecv(&buf[0][0],maxrow*ncol,MPI_LMP_TAGINT,iproc,0,world,&request); MPI_Send(&tmp,0,MPI_INT,iproc,0,world); @@ -678,7 +683,7 @@ void WriteData::impropers() MPI_Allreduce(&sendrow,&maxrow,1,MPI_INT,MPI_MAX,world); tagint **buf; - if (me == 0) memory->create(buf,MAX(1,maxrow),ncol,"write_data:buf"); + if (comm->me == 0) memory->create(buf,MAX(1,maxrow),ncol,"write_data:buf"); else memory->create(buf,MAX(1,sendrow),ncol,"write_data:buf"); // pack my improper data into buf @@ -692,12 +697,12 @@ void WriteData::impropers() int tmp,recvrow; int index = 1; - if (me == 0) { + if (comm->me == 0) { MPI_Status status; MPI_Request request; fputs("\nImpropers\n\n",fp); - for (int iproc = 0; iproc < nprocs; iproc++) { + for (int iproc = 0; iproc < comm->nprocs; iproc++) { if (iproc) { MPI_Irecv(&buf[0][0],maxrow*ncol,MPI_LMP_TAGINT,iproc,0,world,&request); MPI_Send(&tmp,0,MPI_INT,iproc,0,world); @@ -733,7 +738,7 @@ void WriteData::bonus(int flag) MPI_Allreduce(&nvalues,&maxvalues,1,MPI_INT,MPI_MAX,world); double *buf = nullptr; - if (me == 0) memory->create(buf,MAX(1,maxvalues),"write_data:buf"); + if (comm->me == 0) memory->create(buf,MAX(1,maxvalues),"write_data:buf"); else memory->create(buf,MAX(1,nvalues),"write_data:buf"); // pack my bonus data into buf @@ -746,7 +751,7 @@ void WriteData::bonus(int flag) int tmp; - if (me == 0) { + if (comm->me == 0) { MPI_Status status; MPI_Request request; @@ -755,7 +760,7 @@ void WriteData::bonus(int flag) if (flag == TRIANGLE) fputs("\nTriangles\n\n",fp); if (flag == BODY) fputs("\nBodies\n\n",fp); - for (int iproc = 0; iproc < nprocs; iproc++) { + for (int iproc = 0; iproc < comm->nprocs; iproc++) { if (iproc) { MPI_Irecv(buf,maxvalues,MPI_DOUBLE,iproc,0,world,&request); MPI_Send(&tmp,0,MPI_INT,iproc,0,world); @@ -789,7 +794,7 @@ void WriteData::fix(Fix *ifix, int mth) MPI_Allreduce(&sendrow,&maxrow,1,MPI_INT,MPI_MAX,world); double **buf; - if (me == 0) memory->create(buf,MAX(1,maxrow),ncol,"write_data:buf"); + if (comm->me == 0) memory->create(buf,MAX(1,maxrow),ncol,"write_data:buf"); else memory->create(buf,MAX(1,sendrow),ncol,"write_data:buf"); // pack my fix data into buf @@ -803,12 +808,12 @@ void WriteData::fix(Fix *ifix, int mth) int tmp,recvrow; int index = 1; - if (me == 0) { + if (comm->me == 0) { MPI_Status status; MPI_Request request; ifix->write_data_section_keyword(mth,fp); - for (int iproc = 0; iproc < nprocs; iproc++) { + for (int iproc = 0; iproc < comm->nprocs; iproc++) { if (iproc) { MPI_Irecv(&buf[0][0],maxrow*ncol,MPI_DOUBLE,iproc,0,world,&request); MPI_Send(&tmp,0,MPI_INT,iproc,0,world); diff --git a/src/write_data.h b/src/write_data.h index ebaa97ffc0..b98fd6594d 100644 --- a/src/write_data.h +++ b/src/write_data.h @@ -31,12 +31,12 @@ class WriteData : public Command { void write(const std::string &); private: - int me, nprocs; int pairflag; int coeffflag; int fixflag; int triclinic_general; int lmapflag; + int noinitflag; FILE *fp; bigint nbonds_local, nbonds; bigint nangles_local, nangles; From 69ac247088a6c54c1c4f53bcbd2bd32527a74d95 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 6 Aug 2024 06:18:20 -0400 Subject: [PATCH 169/499] generate data file from restart with "pair ij" flag --- tools/lammps-gui/lammpsgui.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/tools/lammps-gui/lammpsgui.cpp b/tools/lammps-gui/lammpsgui.cpp index 612e6f1ced..686af1315f 100644 --- a/tools/lammps-gui/lammpsgui.cpp +++ b/tools/lammps-gui/lammpsgui.cpp @@ -715,7 +715,7 @@ void LammpsGui::inspect_file(const QString &fileName) new FileViewer(infolog, QString("LAMMPS-GUI: restart info for %1").arg(shortName)); infoviewer->show(); dumpinfo.remove(); - lammps.command(QString("write_data %1 noinit").arg(infodata).toLocal8Bit()); + lammps.command(QString("write_data %1 pair ij noinit").arg(infodata).toLocal8Bit()); auto *dataviewer = new FileViewer(infodata, QString("LAMMPS-GUI: data file for %1").arg(shortName)); dataviewer->show(); From 5f86046a9229ee6afc53027ffc88c7ea1dcda235 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 6 Aug 2024 06:36:54 -0400 Subject: [PATCH 170/499] document "Inspect Restart" feature --- doc/src/Howto_lammps_gui.rst | 26 ++++++++++++++++++++++++-- 1 file changed, 24 insertions(+), 2 deletions(-) diff --git a/doc/src/Howto_lammps_gui.rst b/doc/src/Howto_lammps_gui.rst index 85f0210f99..b926fdb67f 100644 --- a/doc/src/Howto_lammps_gui.rst +++ b/doc/src/Howto_lammps_gui.rst @@ -387,6 +387,8 @@ record a separate log for each run attempt by using the command at the beginning of an input file. That would record logs to files ``logfile-1.txt``, ``logfile-2.txt``, and so on for successive runs. +.. _snapshot_viewer: + Snapshot Image Viewer --------------------- @@ -533,13 +535,32 @@ keyboard, the first of those entries is chosen. If the word under the cursor is a file, then additionally the context menu has an entry to open the file in a read-only text viewer window. -This is a convenient way to view the contents of files that are -referenced in the input. The file viewer also supports on-the-fly +If the file is a LAMMPS restart file, instead the menu entry offers to +:ref:`inspect the restart `. + +The text viewer is a convenient way to view the contents of files that +are referenced in the input. The file viewer also supports on-the-fly decompression based on the file name suffix in a :ref:`similar fashion as available with LAMMPS `. If the necessary decompression program is missing or the file cannot be decompressed, the viewer window will contain a corresponding message. +.. _inspect_restart: + +Inspecting a Restart file +^^^^^^^^^^^^^^^^^^^^^^^^^ + +.. versionadded:: 1.6 + +When LAMMPS-GUI is asked to "Inspect a Restart", it will read the +restart file into a LAMMPS instance and then open three different +windows. The first window is a text viewer with the output of an +:doc:`info command ` with system information stored in the +restart. The second window is text viewer containing a data file +generated with a :doc:`write_data command `. The third +window is a :ref:`Snapshot Image Viewer ` containing a +visualization of the system in the restart. + Menu ---- @@ -559,6 +580,7 @@ The ``File`` menu offers the usual options: - ``New`` clears the current buffer and resets the file name to ``*unknown*`` - ``Open`` opens a dialog to select a new file for editing in the *Editor* - ``View`` opens a dialog to select a file for viewing in a *separate* window (read-only) with support for on-the-fly decompression as explained above. +- ``Inspect restart`` opens a dialog to select a file. If that file is a :doc:`LAMMPS restart ` three windows with :ref:`information about the file are opened `. - ``Save`` saves the current file; if the file name is ``*unknown*`` a dialog will open to select a new file name - ``Save As`` opens a dialog to select and new file name (and folder, if From 19b7d3eac63c1291ac21c5b9cb88c43b2991dbbd Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 6 Aug 2024 11:15:31 -0400 Subject: [PATCH 171/499] mention LAMMPS-GUI as visualizer option and tool to general dump image commands --- doc/src/Howto_viz.rst | 8 +++++++- 1 file changed, 7 insertions(+), 1 deletion(-) diff --git a/doc/src/Howto_viz.rst b/doc/src/Howto_viz.rst index 5de8b000a1..a5aceb7437 100644 --- a/doc/src/Howto_viz.rst +++ b/doc/src/Howto_viz.rst @@ -14,7 +14,13 @@ choices among them. The :doc:`dump image ` and :doc:`dump movie ` styles can output internally rendered images or convert them to a movie -during the MD run. +during the MD run. It is also possible to create visualizations from +LAMMPS inputs or restart file with the :doc:`LAMMPS-GUI +`, which uses the :doc:`dump image ` +command internally. The ``Snapshot Image Viewer`` can be used to +adjust the visualization of the system interactively and then export +the corresponding LAMMPS commands to the clipboard to be inserted +into input files. Programs included with LAMMPS as auxiliary tools can convert between LAMMPS format files and other formats. See the :doc:`Tools From 8194a9fd2fc1f4410f01c98cf9414d5e752f0b78 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 6 Aug 2024 15:22:29 -0400 Subject: [PATCH 172/499] do not confuse static code analysis --- src/BPM/bond_bpm_rotational.cpp | 4 +--- 1 file changed, 1 insertion(+), 3 deletions(-) diff --git a/src/BPM/bond_bpm_rotational.cpp b/src/BPM/bond_bpm_rotational.cpp index aba3709dc9..00e6f61e74 100644 --- a/src/BPM/bond_bpm_rotational.cpp +++ b/src/BPM/bond_bpm_rotational.cpp @@ -280,10 +280,8 @@ double BondBPMRotational::elastic_forces(int i1, int i2, int type, double r_mag, temp = sqrt(q21[0] * q21[0] + q21[3] * q21[3]); if (temp != 0.0) { - c = q21[0] / temp; - psi = 2.0 * acos_limit(c); + psi = 2.0 * acos_limit(q21[0] / temp); } else { - c = 0.0; psi = 0.0; } From ce3b3b29508983dcd2efeaca0c42dc712d80403f Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 6 Aug 2024 15:30:57 -0400 Subject: [PATCH 173/499] remove dead code --- src/EXTRA-COMPUTE/compute_basal_atom.cpp | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/EXTRA-COMPUTE/compute_basal_atom.cpp b/src/EXTRA-COMPUTE/compute_basal_atom.cpp index e16cf9db45..9426c8f238 100644 --- a/src/EXTRA-COMPUTE/compute_basal_atom.cpp +++ b/src/EXTRA-COMPUTE/compute_basal_atom.cpp @@ -227,7 +227,7 @@ void ComputeBasalAtom::compute_peratom() } // for atoms that have 2 or 3 ~180 bond angles: if (2 == chi[0] || 3 == chi[0]) { - count = value = 0; + count = 0; if (chi[0] == 2) { k2[0] = 0; j1[0] = 1; @@ -321,7 +321,7 @@ void ComputeBasalAtom::compute_peratom() else if (chi[0] > 3) { double x44[3], y44[3], z44[3], S0; int l, m; - count = value = 0; + count = 0; S0 = 100000; k2[0] = 0; k2[1] = 0; From 2344b7bcc384b66df079d310d4be36eee79d362e Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 6 Aug 2024 15:34:16 -0400 Subject: [PATCH 174/499] enable and apply clang-format --- src/EXTRA-COMPUTE/compute_basal_atom.cpp | 554 ++++++++++++----------- 1 file changed, 283 insertions(+), 271 deletions(-) diff --git a/src/EXTRA-COMPUTE/compute_basal_atom.cpp b/src/EXTRA-COMPUTE/compute_basal_atom.cpp index 9426c8f238..81641473ca 100644 --- a/src/EXTRA-COMPUTE/compute_basal_atom.cpp +++ b/src/EXTRA-COMPUTE/compute_basal_atom.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -37,10 +36,9 @@ using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ -ComputeBasalAtom::ComputeBasalAtom(LAMMPS *lmp, int narg, char **arg) : - Compute(lmp, narg, arg) +ComputeBasalAtom::ComputeBasalAtom(LAMMPS *lmp, int narg, char **arg) : Compute(lmp, narg, arg) { - if (narg != 3) error->all(FLERR,"Illegal compute basal/atom command"); + if (narg != 3) error->all(FLERR, "Illegal compute basal/atom command"); peratom_flag = 1; size_peratom_cols = 3; @@ -74,7 +72,7 @@ void ComputeBasalAtom::init() neighbor->add_request(this, NeighConst::REQ_FULL | NeighConst::REQ_OCCASIONAL); if ((modify->get_compute_by_style("basal/atom").size() > 1) && (comm->me == 0)) - error->warning(FLERR,"More than one compute basal/atom"); + error->warning(FLERR, "More than one compute basal/atom"); } /* ---------------------------------------------------------------------- */ @@ -88,16 +86,16 @@ void ComputeBasalAtom::init_list(int /*id*/, NeighList *ptr) void ComputeBasalAtom::compute_peratom() { - int i,j,ii,jj,k,n,inum,jnum; - double xtmp,ytmp,ztmp,delx,dely,delz,rsq,var5,var6,var7; - int *ilist,*jlist,*numneigh,**firstneigh; + int i, j, ii, jj, k, n, inum, jnum; + double xtmp, ytmp, ztmp, delx, dely, delz, rsq, var5, var6, var7; + int *ilist, *jlist, *numneigh, **firstneigh; int chi[8]; int value; int count; int k2[3]; int j1[3]; - double x4[3],y4[3],z4[3],x5[3],y5[3],z5[3],x6[3],y6[3],z6[3]; - double x7[3],y7[3],z7[3]; + double x4[3], y4[3], z4[3], x5[3], y5[3], z5[3], x6[3], y6[3], z6[3]; + double x7[3], y7[3], z7[3]; invoked_peratom = update->ntimestep; @@ -106,7 +104,7 @@ void ComputeBasalAtom::compute_peratom() if (atom->nmax > nmax) { memory->destroy(BPV); nmax = atom->nmax; - memory->create(BPV,nmax,3,"basal/atom:basal"); + memory->create(BPV, nmax, 3, "basal/atom:basal"); array_atom = BPV; } @@ -143,10 +141,10 @@ void ComputeBasalAtom::compute_peratom() memory->destroy(nearest_n0); memory->destroy(nearest_n1); maxneigh = jnum; - memory->create(distsq,maxneigh,"compute/basal/atom:distsq"); - memory->create(nearest,maxneigh,"compute/basal/atom:nearest"); - memory->create(nearest_n0,maxneigh,"compute/basal/atom:nearest_n0"); - memory->create(nearest_n1,maxneigh,"compute/basal/atom:nearest_n1"); + memory->create(distsq, maxneigh, "compute/basal/atom:distsq"); + memory->create(nearest, maxneigh, "compute/basal/atom:nearest"); + memory->create(nearest_n0, maxneigh, "compute/basal/atom:nearest_n0"); + memory->create(nearest_n1, maxneigh, "compute/basal/atom:nearest_n1"); } // neighbor selection is identical to ackland/atom algorithm @@ -162,7 +160,7 @@ void ComputeBasalAtom::compute_peratom() delx = xtmp - x[j][0]; dely = ytmp - x[j][1]; delz = ztmp - x[j][2]; - rsq = delx*delx + dely*dely + delz*delz; + rsq = delx * delx + dely * dely + delz * delz; if (rsq < cutsq) { distsq[n] = rsq; nearest[n++] = j; @@ -171,7 +169,7 @@ void ComputeBasalAtom::compute_peratom() // Select 6 nearest neighbors - select2(6,n,distsq,nearest); + select2(6, n, distsq, nearest); // Mean squared separation @@ -182,248 +180,258 @@ void ComputeBasalAtom::compute_peratom() // n0 near neighbors with: distsq<1.45*r0_sq // n1 near neighbors with: distsq<1.55*r0_sq - double n0_dist_sq = 1.45*r0_sq, - n1_dist_sq = 1.55*r0_sq; + double n0_dist_sq = 1.45 * r0_sq, n1_dist_sq = 1.55 * r0_sq; int n0 = 0, n1 = 0; for (j = 0; j < n; j++) { - if (distsq[j] < n1_dist_sq) { - nearest_n1[n1++] = nearest[j]; - if (distsq[j] < n0_dist_sq) { - nearest_n0[n0++] = nearest[j]; - } - } + if (distsq[j] < n1_dist_sq) { + nearest_n1[n1++] = nearest[j]; + if (distsq[j] < n0_dist_sq) nearest_n0[n0++] = nearest[j]; + } } // Evaluate all angles <(r_ij,rik) forall n0 particles with: distsq<1.45*r0_sq double bond_angle; double norm_j, norm_k; chi[0] = chi[1] = chi[2] = chi[3] = chi[4] = chi[5] = chi[6] = chi[7] = 0; - double x_ij, y_ij, z_ij, x_ik, y_ik, z_ik, xmean5, ymean5, zmean5, - xmean6, ymean6, zmean6, xmean7, ymean7, zmean7; + double x_ij, y_ij, z_ij, x_ik, y_ik, z_ik, xmean5, ymean5, zmean5, xmean6, ymean6, zmean6, + xmean7, ymean7, zmean7; auto x3 = new double[n0]; auto y3 = new double[n0]; auto z3 = new double[n0]; for (j = 0; j < n0; j++) { - x_ij = x[i][0]-x[nearest_n0[j]][0]; - y_ij = x[i][1]-x[nearest_n0[j]][1]; - z_ij = x[i][2]-x[nearest_n0[j]][2]; - norm_j = sqrt (x_ij*x_ij + y_ij*y_ij + z_ij*z_ij); - if (norm_j <= 0.) {continue;} - for (k = j+1; k < n0; k++) { - x_ik = x[i][0]-x[nearest_n0[k]][0]; - y_ik = x[i][1]-x[nearest_n0[k]][1]; - z_ik = x[i][2]-x[nearest_n0[k]][2]; - norm_k = sqrt (x_ik*x_ik + y_ik*y_ik + z_ik*z_ik); - if (norm_k <= 0.) {continue;} - bond_angle = (x_ij*x_ik + y_ij*y_ik + z_ij*z_ik) / (norm_j*norm_k); + x_ij = x[i][0] - x[nearest_n0[j]][0]; + y_ij = x[i][1] - x[nearest_n0[j]][1]; + z_ij = x[i][2] - x[nearest_n0[j]][2]; + norm_j = sqrt(x_ij * x_ij + y_ij * y_ij + z_ij * z_ij); + if (norm_j <= 0.0) continue; + for (k = j + 1; k < n0; k++) { + x_ik = x[i][0] - x[nearest_n0[k]][0]; + y_ik = x[i][1] - x[nearest_n0[k]][1]; + z_ik = x[i][2] - x[nearest_n0[k]][2]; + norm_k = sqrt(x_ik * x_ik + y_ik * y_ik + z_ik * z_ik); + if (norm_k <= 0.) { continue; } + bond_angle = (x_ij * x_ik + y_ij * y_ik + z_ij * z_ik) / (norm_j * norm_k); //find all bond angles that are about 180 degrees if (-1. <= bond_angle && bond_angle < -0.945) { - x3[chi[0]] = x_ik - x_ij; - y3[chi[0]] = y_ik - y_ij; - z3[chi[0]] = z_ik - z_ij; - chi[0]++; + x3[chi[0]] = x_ik - x_ij; + y3[chi[0]] = y_ik - y_ij; + z3[chi[0]] = z_ik - z_ij; + chi[0]++; } } } // for atoms that have 2 or 3 ~180 bond angles: if (2 == chi[0] || 3 == chi[0]) { - count = 0; - if (chi[0] == 2) { - k2[0] = 0; - j1[0] = 1; - } - else { - k2[0] = 0; - k2[1] = 0; - k2[2] = 1; - j1[0]=1; - j1[1]=2; - j1[2]=2; - } - xmean5 = ymean5 = zmean5 = xmean6 = ymean6 = zmean6 = xmean7 = ymean7 = zmean7 = 0.0; - for (j = 0; j < chi[0]; j++) { - for (k = j+1; k < chi[0]; k++) { - //get cross products - x4[count] = y3[j1[count]]*z3[k2[count]]-y3[k2[count]]*z3[j1[count]]; - y4[count] = z3[j1[count]]*x3[k2[count]]-z3[k2[count]]*x3[j1[count]]; - z4[count] = x3[j1[count]]*y3[k2[count]]-x3[k2[count]]*y3[j1[count]]; - //get all sign combinations of cross products - x5[count] = x4[count]*copysign(1.0,x4[count]); - y5[count] = y4[count]*copysign(1.0,x4[count]); - z5[count] = z4[count]*copysign(1.0,x4[count]); - x6[count] = x4[count]*copysign(1.0,y4[count]); - y6[count] = y4[count]*copysign(1.0,y4[count]); - z6[count] = z4[count]*copysign(1.0,y4[count]); - x7[count] = x4[count]*copysign(1.0,z4[count]); - y7[count] = y4[count]*copysign(1.0,z4[count]); - z7[count] = z4[count]*copysign(1.0,z4[count]); - //get average cross products - xmean5 += x5[count]; - ymean5 += y5[count]; - zmean5 += z5[count]; - xmean6 += x6[count]; - ymean6 += y6[count]; - zmean6 += z6[count]; - xmean7 += x7[count]; - ymean7 += y7[count]; - zmean6 += z7[count]; - count++; - } - } - if (count > 0) { - xmean5 /= count; - xmean6 /= count; - xmean7 /= count; - ymean5 /= count; - ymean6 /= count; - ymean7 /= count; - zmean5 /= count; - zmean6 /= count; - zmean7 /= count; - } - var5 = var6 = var7 = 0.0; - //find standard deviations - for (j=0;j 3) { - double x44[3], y44[3], z44[3], S0; - int l, m; - count = 0; - S0 = 100000; + count = 0; + if (chi[0] == 2) { + k2[0] = 0; + j1[0] = 1; + } else { k2[0] = 0; k2[1] = 0; k2[2] = 1; - j1[0]=1; - j1[1]=2; - j1[2]=2; - //algorithm is as above, but now all combinations of three 180 degree angles are compared, and the combination with minimum standard deviation is chosen - for (j=0; j= chi[0] || l >= chi[0]) continue; - //get unique combination of three neighbor vectors - x4[0] = x3[j]; - x4[1] = x3[k]; - x4[2] = x3[l]; - y4[0] = y3[j]; - y4[1] = y3[k]; - y4[2] = y3[l]; - z4[0] = z3[j]; - z4[1] = z3[k]; - z4[2] = z3[l]; - xmean5 = ymean5 = zmean5 = xmean6 = ymean6 = zmean6 = xmean7 = ymean7 = zmean7 = 0; - for (m=0;m<3;m++) { - //get cross products - x44[m] = y4[j1[m]]*z4[k2[m]]-y4[k2[m]]*z4[j1[m]]; - y44[m] = z4[j1[m]]*x4[k2[m]]-z4[k2[m]]*x4[j1[m]]; - z44[m] = x4[j1[m]]*y4[k2[m]]-x4[k2[m]]*y4[j1[m]]; - x5[m] = x44[m]*copysign(1.0,x44[m]); - y5[m] = y44[m]*copysign(1.0,x44[m]); - z5[m] = z44[m]*copysign(1.0,x44[m]); - x6[m] = x44[m]*copysign(1.0,y44[m]); - y6[m] = y44[m]*copysign(1.0,y44[m]); - z6[m] = z44[m]*copysign(1.0,y44[m]); - x7[m] = x44[m]*copysign(1.0,z44[m]); - y7[m] = y44[m]*copysign(1.0,z44[m]); - z7[m] = z44[m]*copysign(1.0,z44[m]); - //get average cross products - xmean5 = xmean5 + x5[m]; - ymean5 = ymean5 + y5[m]; - zmean5 = zmean5 + z5[m]; - xmean6 = xmean6 + x6[m]; - ymean6 = ymean6 + y6[m]; - zmean6 = zmean6 + z6[m]; - xmean7 = xmean7 + x7[m]; - ymean7 = ymean7 + y7[m]; - zmean6 = zmean6 + z7[m]; - } - xmean5 = xmean5/3; - xmean6 = xmean6/3; - xmean7 = xmean7/3; - ymean5 = ymean5/3; - ymean6 = ymean6/3; - ymean7 = ymean7/3; - zmean5 = zmean5/3; - zmean6 = zmean6/3; - zmean7 = zmean7/3; - var5 = var6 = var7 = 0; - //get standard deviations - for (m=0;m<3;m++) { - var5 = var5 + x5[m]*x5[m]-2*x5[m]*xmean5+xmean5*xmean5+y5[m]*y5[m]-2*y5[m]*ymean5+ymean5*ymean5+z5[m]*z5[m]-2*z5[m]*zmean5+zmean5*zmean5; - var6 = var6 + x6[m]*x6[m]-2*x6[m]*xmean6+xmean6*xmean6+y6[m]*y6[m]-2*y6[m]*ymean6+ymean6*ymean6+z6[m]*z6[m]-2*z6[m]*zmean6+zmean6*zmean6; - var7 = var7 + x7[m]*x7[m]-2*x7[m]*xmean7+xmean7*xmean7+y7[m]*y7[m]-2*y7[m]*ymean7+ymean7*ymean7+z7[m]*z7[m]-2*z7[m]*zmean7+zmean7*zmean7; - } - //choose minimum standard deviation - if (var5 < S0) { - S0 = var5; - BPV[i][0] = (x5[0]+x5[1]+x5[2])/3; - BPV[i][1] = (y5[0]+y5[1]+x5[2])/3; - BPV[i][2] = (z5[0]+z5[1]+z5[2])/3; - } - if (var6 < S0) { - S0 = var6; - BPV[i][0] = (x6[0]+x6[1]+x6[2])/3; - BPV[i][1] = (y6[0]+y6[1]+x6[2])/3; - BPV[i][2] = (z6[0]+z6[1]+z6[2])/3; - } - if (var7 < S0) { - S0 = var7; - BPV[i][0] = (x7[0]+x7[1]+x7[2])/3; - BPV[i][1] = (y7[0]+y7[1]+x7[2])/3; - BPV[i][2] = (z7[0]+z7[1]+z7[2])/3; - } - } - } + j1[0] = 1; + j1[1] = 2; + j1[2] = 2; + } + xmean5 = ymean5 = zmean5 = xmean6 = ymean6 = zmean6 = xmean7 = ymean7 = zmean7 = 0.0; + for (j = 0; j < chi[0]; j++) { + for (k = j + 1; k < chi[0]; k++) { + //get cross products + x4[count] = y3[j1[count]] * z3[k2[count]] - y3[k2[count]] * z3[j1[count]]; + y4[count] = z3[j1[count]] * x3[k2[count]] - z3[k2[count]] * x3[j1[count]]; + z4[count] = x3[j1[count]] * y3[k2[count]] - x3[k2[count]] * y3[j1[count]]; + //get all sign combinations of cross products + x5[count] = x4[count] * copysign(1.0, x4[count]); + y5[count] = y4[count] * copysign(1.0, x4[count]); + z5[count] = z4[count] * copysign(1.0, x4[count]); + x6[count] = x4[count] * copysign(1.0, y4[count]); + y6[count] = y4[count] * copysign(1.0, y4[count]); + z6[count] = z4[count] * copysign(1.0, y4[count]); + x7[count] = x4[count] * copysign(1.0, z4[count]); + y7[count] = y4[count] * copysign(1.0, z4[count]); + z7[count] = z4[count] * copysign(1.0, z4[count]); + //get average cross products + xmean5 += x5[count]; + ymean5 += y5[count]; + zmean5 += z5[count]; + xmean6 += x6[count]; + ymean6 += y6[count]; + zmean6 += z6[count]; + xmean7 += x7[count]; + ymean7 += y7[count]; + zmean6 += z7[count]; + count++; } - //if there are less than two ~180 degree bond angles, the algorithm returns null - } else BPV[i][0] = BPV[i][1] = BPV[i][2] = 0.0; + } + if (count > 0) { + xmean5 /= count; + xmean6 /= count; + xmean7 /= count; + ymean5 /= count; + ymean6 /= count; + ymean7 /= count; + zmean5 /= count; + zmean6 /= count; + zmean7 /= count; + } + var5 = var6 = var7 = 0.0; + //find standard deviations + for (j = 0; j < count; j++) { + var5 = var5 + x5[j] * x5[j] - 2 * x5[j] * xmean5 + xmean5 * xmean5 + y5[j] * y5[j] - + 2 * y5[j] * ymean5 + ymean5 * ymean5 + z5[j] * z5[j] - 2 * z5[j] * zmean5 + + zmean5 * zmean5; + var6 = var6 + x6[j] * x6[j] - 2 * x6[j] * xmean6 + xmean6 * xmean6 + y6[j] * y6[j] - + 2 * y6[j] * ymean6 + ymean6 * ymean6 + z6[j] * z6[j] - 2 * z6[j] * zmean6 + + zmean6 * zmean6; + var7 = var7 + x7[j] * x7[j] - 2 * x7[j] * xmean7 + xmean7 * xmean7 + y7[j] * y7[j] - + 2 * y7[j] * ymean7 + ymean7 * ymean7 + z7[j] * z7[j] - 2 * z7[j] * zmean7 + + zmean7 * zmean7; + } + //select sign combination with minimum standard deviation + if (var5 < var6) { + if (var5 < var7) + value = 0; + else + value = 2; + } else if (var6 < var7) { + value = 1; + } else + value = 2; + //BPV is average of cross products of all neighbor vectors which are part of 180 degree angles + BPV[i][0] = 0; + BPV[i][1] = 0; + BPV[i][2] = 0; + for (k = 0; k < count; k++) { + if (value == 0) { + BPV[i][0] = BPV[i][0] + x5[k]; + BPV[i][1] = BPV[i][1] + y5[k]; + BPV[i][2] = BPV[i][2] + z5[k]; + } else if (value == 1) { + BPV[i][0] = BPV[i][0] + x6[k]; + BPV[i][1] = BPV[i][1] + y6[k]; + BPV[i][2] = BPV[i][2] + z6[k]; + } else { + BPV[i][0] = BPV[i][0] + x7[k]; + BPV[i][1] = BPV[i][1] + y7[k]; + BPV[i][2] = BPV[i][2] + z7[k]; + } + } + } + //for atoms with more than three 180 degree bond angles: + else if (chi[0] > 3) { + double x44[3], y44[3], z44[3], S0; + int l, m; + count = 0; + S0 = 100000; + k2[0] = 0; + k2[1] = 0; + k2[2] = 1; + j1[0] = 1; + j1[1] = 2; + j1[2] = 2; + //algorithm is as above, but now all combinations of three 180 degree angles are compared, and the combination with minimum standard deviation is chosen + for (j = 0; j < chi[0]; j++) { + for (k = j + 1; k < chi[0]; k++) { + for (l = k + 1; l < chi[0]; l++) { + if (k >= chi[0] || l >= chi[0]) continue; + //get unique combination of three neighbor vectors + x4[0] = x3[j]; + x4[1] = x3[k]; + x4[2] = x3[l]; + y4[0] = y3[j]; + y4[1] = y3[k]; + y4[2] = y3[l]; + z4[0] = z3[j]; + z4[1] = z3[k]; + z4[2] = z3[l]; + xmean5 = ymean5 = zmean5 = xmean6 = ymean6 = zmean6 = xmean7 = ymean7 = zmean7 = 0; + for (m = 0; m < 3; m++) { + //get cross products + x44[m] = y4[j1[m]] * z4[k2[m]] - y4[k2[m]] * z4[j1[m]]; + y44[m] = z4[j1[m]] * x4[k2[m]] - z4[k2[m]] * x4[j1[m]]; + z44[m] = x4[j1[m]] * y4[k2[m]] - x4[k2[m]] * y4[j1[m]]; + x5[m] = x44[m] * copysign(1.0, x44[m]); + y5[m] = y44[m] * copysign(1.0, x44[m]); + z5[m] = z44[m] * copysign(1.0, x44[m]); + x6[m] = x44[m] * copysign(1.0, y44[m]); + y6[m] = y44[m] * copysign(1.0, y44[m]); + z6[m] = z44[m] * copysign(1.0, y44[m]); + x7[m] = x44[m] * copysign(1.0, z44[m]); + y7[m] = y44[m] * copysign(1.0, z44[m]); + z7[m] = z44[m] * copysign(1.0, z44[m]); + //get average cross products + xmean5 = xmean5 + x5[m]; + ymean5 = ymean5 + y5[m]; + zmean5 = zmean5 + z5[m]; + xmean6 = xmean6 + x6[m]; + ymean6 = ymean6 + y6[m]; + zmean6 = zmean6 + z6[m]; + xmean7 = xmean7 + x7[m]; + ymean7 = ymean7 + y7[m]; + zmean6 = zmean6 + z7[m]; + } + xmean5 = xmean5 / 3; + xmean6 = xmean6 / 3; + xmean7 = xmean7 / 3; + ymean5 = ymean5 / 3; + ymean6 = ymean6 / 3; + ymean7 = ymean7 / 3; + zmean5 = zmean5 / 3; + zmean6 = zmean6 / 3; + zmean7 = zmean7 / 3; + var5 = var6 = var7 = 0; + //get standard deviations + for (m = 0; m < 3; m++) { + var5 = var5 + x5[m] * x5[m] - 2 * x5[m] * xmean5 + xmean5 * xmean5 + y5[m] * y5[m] - + 2 * y5[m] * ymean5 + ymean5 * ymean5 + z5[m] * z5[m] - 2 * z5[m] * zmean5 + + zmean5 * zmean5; + var6 = var6 + x6[m] * x6[m] - 2 * x6[m] * xmean6 + xmean6 * xmean6 + y6[m] * y6[m] - + 2 * y6[m] * ymean6 + ymean6 * ymean6 + z6[m] * z6[m] - 2 * z6[m] * zmean6 + + zmean6 * zmean6; + var7 = var7 + x7[m] * x7[m] - 2 * x7[m] * xmean7 + xmean7 * xmean7 + y7[m] * y7[m] - + 2 * y7[m] * ymean7 + ymean7 * ymean7 + z7[m] * z7[m] - 2 * z7[m] * zmean7 + + zmean7 * zmean7; + } + //choose minimum standard deviation + if (var5 < S0) { + S0 = var5; + BPV[i][0] = (x5[0] + x5[1] + x5[2]) / 3; + BPV[i][1] = (y5[0] + y5[1] + x5[2]) / 3; + BPV[i][2] = (z5[0] + z5[1] + z5[2]) / 3; + } + if (var6 < S0) { + S0 = var6; + BPV[i][0] = (x6[0] + x6[1] + x6[2]) / 3; + BPV[i][1] = (y6[0] + y6[1] + x6[2]) / 3; + BPV[i][2] = (z6[0] + z6[1] + z6[2]) / 3; + } + if (var7 < S0) { + S0 = var7; + BPV[i][0] = (x7[0] + x7[1] + x7[2]) / 3; + BPV[i][1] = (y7[0] + y7[1] + x7[2]) / 3; + BPV[i][2] = (z7[0] + z7[1] + z7[2]) / 3; + } + } + } + } + //if there are less than two ~180 degree bond angles, the algorithm returns null + } else + BPV[i][0] = BPV[i][1] = BPV[i][2] = 0.0; delete[] x3; delete[] y3; delete[] z3; //normalize BPV: - double Mag = sqrt(BPV[i][0]*BPV[i][0] + - BPV[i][1]*BPV[i][1] + BPV[i][2]*BPV[i][2]); + double Mag = sqrt(BPV[i][0] * BPV[i][0] + BPV[i][1] * BPV[i][1] + BPV[i][2] * BPV[i][2]); if (Mag > 0) { - BPV[i][0] = BPV[i][0]/Mag; - BPV[i][1] = BPV[i][1]/Mag; - BPV[i][2] = BPV[i][2]/Mag; + BPV[i][0] = BPV[i][0] / Mag; + BPV[i][1] = BPV[i][1] / Mag; + BPV[i][2] = BPV[i][2] / Mag; } - } else BPV[i][0] = BPV[i][1] = BPV[i][2] = 0.0; + } else + BPV[i][0] = BPV[i][1] = BPV[i][2] = 0.0; } } /* ---------------------------------------------------------------------- @@ -433,35 +441,37 @@ void ComputeBasalAtom::compute_peratom() ------------------------------------------------------------------------- */ void ComputeBasalAtom::select(int k, int n, double *arr) - { - int i,ir,j,l,mid; +{ + int i, ir, j, l, mid; double a; arr--; l = 1; ir = n; while (true) { - if (ir <= l+1) { - if (ir == l+1 && arr[ir] < arr[l]) std::swap(arr[l],arr[ir]); + if (ir <= l + 1) { + if (ir == l + 1 && arr[ir] < arr[l]) std::swap(arr[l], arr[ir]); return; } else { - mid=(l+ir) >> 1; - std::swap(arr[mid],arr[l+1]); - if (arr[l] > arr[ir]) std::swap(arr[l],arr[ir]); - if (arr[l+1] > arr[ir]) std::swap(arr[l+1],arr[ir]); - if (arr[l] > arr[l+1]) std::swap(arr[l],arr[l+1]); - i = l+1; + mid = (l + ir) >> 1; + std::swap(arr[mid], arr[l + 1]); + if (arr[l] > arr[ir]) std::swap(arr[l], arr[ir]); + if (arr[l + 1] > arr[ir]) std::swap(arr[l + 1], arr[ir]); + if (arr[l] > arr[l + 1]) std::swap(arr[l], arr[l + 1]); + i = l + 1; j = ir; - a = arr[l+1]; + a = arr[l + 1]; while (true) { - do i++; while (arr[i] < a); - do j--; while (arr[j] > a); + do i++; + while (arr[i] < a); + do j--; + while (arr[j] > a); if (j < i) break; - std::swap(arr[i],arr[j]); + std::swap(arr[i], arr[j]); } - arr[l+1] = arr[j]; + arr[l + 1] = arr[j]; arr[j] = a; - if (j >= k) ir = j-1; + if (j >= k) ir = j - 1; if (j <= k) l = i; } } @@ -471,7 +481,7 @@ void ComputeBasalAtom::select(int k, int n, double *arr) void ComputeBasalAtom::select2(int k, int n, double *arr, int *iarr) { - int i,ir,j,l,mid,ia; + int i, ir, j, l, mid, ia; double a; arr--; @@ -479,44 +489,46 @@ void ComputeBasalAtom::select2(int k, int n, double *arr, int *iarr) l = 1; ir = n; while (true) { - if (ir <= l+1) { - if (ir == l+1 && arr[ir] < arr[l]) { - std::swap(arr[l],arr[ir]); - std::swap(iarr[l],iarr[ir]); + if (ir <= l + 1) { + if (ir == l + 1 && arr[ir] < arr[l]) { + std::swap(arr[l], arr[ir]); + std::swap(iarr[l], iarr[ir]); } return; } else { - mid=(l+ir) >> 1; - std::swap(arr[mid],arr[l+1]); - std::swap(iarr[mid],iarr[l+1]); + mid = (l + ir) >> 1; + std::swap(arr[mid], arr[l + 1]); + std::swap(iarr[mid], iarr[l + 1]); if (arr[l] > arr[ir]) { - std::swap(arr[l],arr[ir]); - std::swap(iarr[l],iarr[ir]); + std::swap(arr[l], arr[ir]); + std::swap(iarr[l], iarr[ir]); } - if (arr[l+1] > arr[ir]) { - std::swap(arr[l+1],arr[ir]); - std::swap(iarr[l+1],iarr[ir]); + if (arr[l + 1] > arr[ir]) { + std::swap(arr[l + 1], arr[ir]); + std::swap(iarr[l + 1], iarr[ir]); } - if (arr[l] > arr[l+1]) { - std::swap(arr[l],arr[l+1]); - std::swap(iarr[l],iarr[l+1]); + if (arr[l] > arr[l + 1]) { + std::swap(arr[l], arr[l + 1]); + std::swap(iarr[l], iarr[l + 1]); } - i = l+1; + i = l + 1; j = ir; - a = arr[l+1]; - ia = iarr[l+1]; + a = arr[l + 1]; + ia = iarr[l + 1]; while (true) { - do i++; while (arr[i] < a); - do j--; while (arr[j] > a); + do i++; + while (arr[i] < a); + do j--; + while (arr[j] > a); if (j < i) break; - std::swap(arr[i],arr[j]); - std::swap(iarr[i],iarr[j]); + std::swap(arr[i], arr[j]); + std::swap(iarr[i], iarr[j]); } - arr[l+1] = arr[j]; + arr[l + 1] = arr[j]; arr[j] = a; - iarr[l+1] = iarr[j]; + iarr[l + 1] = iarr[j]; iarr[j] = ia; - if (j >= k) ir = j-1; + if (j >= k) ir = j - 1; if (j <= k) l = i; } } @@ -528,6 +540,6 @@ void ComputeBasalAtom::select2(int k, int n, double *arr, int *iarr) double ComputeBasalAtom::memory_usage() { - double bytes = 3*nmax * sizeof(double); + double bytes = 3 * nmax * sizeof(double); return bytes; } From 4818aec25b4845b85dd97f76a49e58d0dfe531d8 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 6 Aug 2024 15:43:39 -0400 Subject: [PATCH 175/499] cosmetic --- src/MANYBODY/pair_airebo.cpp | 14 ++++++++++---- src/OPENMP/pair_airebo_omp.cpp | 14 ++++++++++---- 2 files changed, 20 insertions(+), 8 deletions(-) diff --git a/src/MANYBODY/pair_airebo.cpp b/src/MANYBODY/pair_airebo.cpp index 41c8faf752..3d5334a471 100644 --- a/src/MANYBODY/pair_airebo.cpp +++ b/src/MANYBODY/pair_airebo.cpp @@ -617,7 +617,7 @@ void PairAIREBO::FLJ(int eflag) // if best = 1.0, done REBO_neighs_i = REBO_firstneigh[i]; - for (kk = 0; kk < REBO_numneigh[i] && done==0; kk++) { + for (kk = 0; (kk < REBO_numneigh[i]) && (done == 0); kk++) { k = REBO_neighs_i[kk]; if (k == j) continue; ktype = map[type[k]]; @@ -629,7 +629,10 @@ void PairAIREBO::FLJ(int eflag) if (rsq < rcmaxsq[itype][ktype]) { rik = sqrt(rsq); wik = Sp(rik,rcmin[itype][ktype],rcmax[itype][ktype],dwik); - } else { dwik = wik = 0.0; rikS = rik = 1.0; } + } else { + dwik = wik = 0.0; + rikS = rik = 1.0; + } if (wik > best) { deljk[0] = x[j][0] - x[k][0]; @@ -668,7 +671,7 @@ void PairAIREBO::FLJ(int eflag) // if best = 1.0, done REBO_neighs_k = REBO_firstneigh[k]; - for (mm = 0; mm < REBO_numneigh[k] && done==0; mm++) { + for (mm = 0; (mm < REBO_numneigh[k]) && (done == 0); mm++) { m = REBO_neighs_k[mm]; if (m == i || m == j) continue; mtype = map[type[m]]; @@ -679,7 +682,10 @@ void PairAIREBO::FLJ(int eflag) if (rsq < rcmaxsq[ktype][mtype]) { rkm = sqrt(rsq); wkm = Sp(rkm,rcmin[ktype][mtype],rcmax[ktype][mtype],dwkm); - } else { dwkm = wkm = 0.0; rkmS = rkm = 1.0; } + } else { + dwkm = wkm = 0.0; + rkmS = rkm = 1.0; + } if (wik*wkm > best) { deljm[0] = x[j][0] - x[m][0]; diff --git a/src/OPENMP/pair_airebo_omp.cpp b/src/OPENMP/pair_airebo_omp.cpp index 6736b10f8f..0effe79bc8 100644 --- a/src/OPENMP/pair_airebo_omp.cpp +++ b/src/OPENMP/pair_airebo_omp.cpp @@ -385,7 +385,7 @@ void PairAIREBOOMP::FLJ_thr(int ifrom, int ito, int eflag, double *pv1, ThrData // if best = 1.0, done REBO_neighs_i = REBO_firstneigh[i]; - for (kk = 0; kk < REBO_numneigh[i] && done==0; kk++) { + for (kk = 0; (kk < REBO_numneigh[i]) && (done == 0); kk++) { k = REBO_neighs_i[kk]; if (k == j) continue; ktype = map[type[k]]; @@ -397,7 +397,10 @@ void PairAIREBOOMP::FLJ_thr(int ifrom, int ito, int eflag, double *pv1, ThrData if (rsq < rcmaxsq[itype][ktype]) { rik = sqrt(rsq); wik = Sp(rik,rcmin[itype][ktype],rcmax[itype][ktype],dwik); - } else { dwik = wik = 0.0; rikS = rik = 1.0; } + } else { + dwik = wik = 0.0; + rikS = rik = 1.0; + } if (wik > best) { deljk[0] = x[j][0] - x[k][0]; @@ -436,7 +439,7 @@ void PairAIREBOOMP::FLJ_thr(int ifrom, int ito, int eflag, double *pv1, ThrData // if best = 1.0, done REBO_neighs_k = REBO_firstneigh[k]; - for (mm = 0; mm < REBO_numneigh[k] && done==0; mm++) { + for (mm = 0; (mm < REBO_numneigh[k]) && (done == 0); mm++) { m = REBO_neighs_k[mm]; if (m == i || m == j) continue; mtype = map[type[m]]; @@ -447,7 +450,10 @@ void PairAIREBOOMP::FLJ_thr(int ifrom, int ito, int eflag, double *pv1, ThrData if (rsq < rcmaxsq[ktype][mtype]) { rkm = sqrt(rsq); wkm = Sp(rkm,rcmin[ktype][mtype],rcmax[ktype][mtype],dwkm); - } else { dwkm = wkm = 0.0; rkmS = rkm = 1.0; } + } else { + dwkm = wkm = 0.0; + rkmS = rkm = 1.0; + } if (wik*wkm > best) { deljm[0] = x[j][0] - x[m][0]; From 40b2b08f2374d433d9526fafd708d173c845591f Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 6 Aug 2024 16:08:41 -0400 Subject: [PATCH 176/499] avoid uninitialized access and get a "clean" core dump if the wrong pointer is used. --- src/OPENMP/fix_rigid_omp.cpp | 6 +++--- src/RIGID/fix_rigid.cpp | 6 +++--- 2 files changed, 6 insertions(+), 6 deletions(-) diff --git a/src/OPENMP/fix_rigid_omp.cpp b/src/OPENMP/fix_rigid_omp.cpp index 75794b3419..3a9965b0ee 100644 --- a/src/OPENMP/fix_rigid_omp.cpp +++ b/src/OPENMP/fix_rigid_omp.cpp @@ -491,11 +491,11 @@ void FixRigidOMP::set_xv_thr() double theta_body,theta; double ione[3],exone[3],eyone[3],ezone[3],p[3][3]; - AtomVecEllipsoid::Bonus *ebonus; + AtomVecEllipsoid::Bonus *ebonus = nullptr; if (avec_ellipsoid) ebonus = avec_ellipsoid->bonus; - AtomVecLine::Bonus *lbonus; + AtomVecLine::Bonus *lbonus = nullptr; if (avec_line) lbonus = avec_line->bonus; - AtomVecTri::Bonus *tbonus; + AtomVecTri::Bonus *tbonus = nullptr; if (avec_tri) tbonus = avec_tri->bonus; double **omega_one = atom->omega; double **angmom_one = atom->angmom; diff --git a/src/RIGID/fix_rigid.cpp b/src/RIGID/fix_rigid.cpp index f4b82e1fd2..421a6cce2b 100644 --- a/src/RIGID/fix_rigid.cpp +++ b/src/RIGID/fix_rigid.cpp @@ -1463,11 +1463,11 @@ void FixRigid::set_xv() double theta_body,theta; double *shape,*quatatom,*inertiaatom; - AtomVecEllipsoid::Bonus *ebonus; + AtomVecEllipsoid::Bonus *ebonus = nullptr; if (avec_ellipsoid) ebonus = avec_ellipsoid->bonus; - AtomVecLine::Bonus *lbonus; + AtomVecLine::Bonus *lbonus = nullptr; if (avec_line) lbonus = avec_line->bonus; - AtomVecTri::Bonus *tbonus; + AtomVecTri::Bonus *tbonus = nullptr; if (avec_tri) tbonus = avec_tri->bonus; double **omega_one = atom->omega; double **angmom_one = atom->angmom; From b7bb8083ed6fa53c66b595f62d4ac26403fbf5fd Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 6 Aug 2024 17:14:46 -0400 Subject: [PATCH 177/499] implement -restart2info command line flag and document it --- doc/lammps.1 | 14 ++++++++++++++ doc/src/Run_options.rst | 31 +++++++++++++++++++++++++++++++ doc/src/read_restart.rst | 6 ++++++ src/info.cpp | 2 +- src/lammps.cpp | 31 ++++++++++++++++++++++++++++--- 5 files changed, 80 insertions(+), 4 deletions(-) diff --git a/doc/lammps.1 b/doc/lammps.1 index a66083ed07..eef23dd52f 100644 --- a/doc/lammps.1 +++ b/doc/lammps.1 @@ -226,6 +226,20 @@ arguments of the "dump" command. See the .B LAMMPS manual for details on either of the two commands. .TP +\fB\-r2info ...\fR or +\fB\-restart2info ...\fR +Write infomation about the previously written by +.B LAMMPS +to the screen and immediately exit. Following +argument, additional keywords for the +.B LAMMPS +"info" command may be added to increase the amount of information +written. By default "system" "group" "fix" "compute" are already +set. See the +.B LAMMPS +manual for details on either of the two commands. +.TP +.TP \fB\-sc \fR or \fB\-screen \fR Specify a file for .B LAMMPS diff --git a/doc/src/Run_options.rst b/doc/src/Run_options.rst index 79c363d009..fba030e3b1 100644 --- a/doc/src/Run_options.rst +++ b/doc/src/Run_options.rst @@ -22,6 +22,7 @@ letter abbreviation can be used: * :ref:`-ro or -reorder ` * :ref:`-r2data or -restart2data ` * :ref:`-r2dump or -restart2dump ` +* :ref:`-r2info or -restart2info ` * :ref:`-sc or -screen ` * :ref:`-sr or skiprun ` * :ref:`-sf or -suffix ` @@ -503,6 +504,36 @@ e.g. the *nfile* and *fileper* keywords. See the ---------- +.. _restart2info: + +**-restart2info restartfile keyword ...** + +.. versionadded:: TBD + +Write out some info about the restart file and and immediately exit. This +is the same operation as if the following 2-line input script were +run: + +.. code-block:: LAMMPS + + read_restart restartfile + info system group compute fix keyword ... + +The specified restartfile name may contain the wild-card character "\*". +The restartfile name may also contain the wild-card character "%". The +meaning of these characters is explained on the :doc:`read_restart +` documentation. The use of "%" means that a parallel +restart file can be read. Note that a filename such as file.\* may need +to be enclosed in quotes or the "\*" character prefixed with a backslash +("\") to avoid shell expansion of the "\*" character. + +The :doc:`info command ` is already followed by the most useful +keywords, but additional keywords like *coeffs* or *comm* may be +appended to write out more details about the information stored in the +restart file. + +---------- + .. _screen: **-screen file** diff --git a/doc/src/read_restart.rst b/doc/src/read_restart.rst index 42f18022cb..6a875550a4 100644 --- a/doc/src/read_restart.rst +++ b/doc/src/read_restart.rst @@ -47,6 +47,12 @@ Restart files are saved in binary format to enable exact restarts, meaning that the trajectories of a restarted run will precisely match those produced by the original run had it continued on. +Some information about a restart file can be gathered directly from the +command line when using LAMMPS with the :ref:`-restart2info +` command line flag. On Unix-like operating systems (like +Linux or macOS), one can also :ref:`configure the "file" command line +program ` to display basic information about a restart file + The binary restart file format was not designed with backward, forward, or cross-platform compatibility in mind, so the files are only expected to be read correctly by the same LAMMPS executable on the same platform. diff --git a/src/info.cpp b/src/info.cpp index a5da285efc..0959d53e64 100644 --- a/src/info.cpp +++ b/src/info.cpp @@ -261,7 +261,7 @@ void Info::command(int narg, char **arg) ++idx; } } else { - error->warning(FLERR,"Ignoring unknown or incorrect info command flag"); + error->warning(FLERR,"Ignoring unknown or incorrect info command flag: {}",arg[idx]); ++idx; } } diff --git a/src/lammps.cpp b/src/lammps.cpp index fee24e785b..52b328ff48 100644 --- a/src/lammps.cpp +++ b/src/lammps.cpp @@ -210,6 +210,7 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator) : int kokkosflag = 0; int restart2data = 0; int restart2dump = 0; + int restart2info = 0; int restartremap = 0; int citeflag = 1; int citescreen = CiteMe::TERSE; @@ -383,6 +384,8 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator) : error->universe_all(FLERR,"Invalid command-line argument"); if (restart2dump) error->universe_all(FLERR, "Cannot use both -restart2data and -restart2dump"); + if (restart2info) + error->universe_all(FLERR, "Cannot use both -restart2data and -restart2info"); restart2data = 1; restartfile = arg[iarg+1]; inflag = -1; // skip inflag check @@ -405,6 +408,8 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator) : error->universe_all(FLERR,"Invalid command-line argument"); if (restart2data) error->universe_all(FLERR, "Cannot use both -restart2data and -restart2dump"); + if (restart2info) + error->universe_all(FLERR, "Cannot use both -restart2dump and -restart2info"); restart2dump = 1; restartfile = arg[iarg+1]; inflag = -1; // skip inflag check @@ -421,6 +426,23 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator) : while (iarg < narg && arg[iarg][0] != '-') iarg++; wlast = iarg; + } else if (strcmp(arg[iarg],"-restart2info") == 0 || + strcmp(arg[iarg],"-r2info") == 0) { + if (iarg+2 > narg) + error->universe_all(FLERR,"Invalid command-line argument"); + if (restart2data) + error->universe_all(FLERR, "Cannot use both -restart2data and -restart2info"); + if (restart2dump) + error->universe_all(FLERR, "Cannot use both -restart2dump and -restart2info"); + restart2info = 1; + restartfile = arg[iarg+1]; + inflag = -1; // skip inflag check + iarg += 2; + // delimit args for the write_data command + wfirst = iarg; + while (iarg < narg && arg[iarg][0] != '-') iarg++; + wlast = iarg; + } else if (strcmp(arg[iarg],"-screen") == 0 || strcmp(arg[iarg],"-sc") == 0) { if (iarg+2 > narg) @@ -727,15 +749,17 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator) : // add args between wfirst and wlast to write_data or write_data command // add "noinit" to write_data to prevent a system init - if (restart2data || restart2dump) { + if (restart2data || restart2dump || restart2info) { std::string cmd = fmt::format("read_restart {}",restartfile); if (restartremap) cmd += " remap\n"; input->one(cmd); if (restart2data) cmd = "write_data "; - else cmd = "write_dump"; + else if (restart2dump) cmd = "write_dump"; + else cmd = "info system group compute fix"; for (iarg = wfirst; iarg < wlast; iarg++) cmd += fmt::format(" {}", arg[iarg]); - cmd += " noinit"; + if (restart2data || restart2dump) + cmd += " noinit"; input->one(cmd); error->done(0); } @@ -1260,6 +1284,7 @@ void _noopt LAMMPS::help() "-restart2data rfile dfile ... : convert restart to data file (-r2data)\n" "-restart2dump rfile dgroup dstyle dfile ... \n" " : convert restart to dump file (-r2dump)\n" + "-restart2info rfile : print info about restart rfile (-r2info)\n" "-reorder topology-specs : processor reordering (-r)\n" "-screen none/filename : where to send screen output (-sc)\n" "-skiprun : skip loops in run and minimize (-sr)\n" From de7fdf99a3760eee0a235beabbad7fdd5a61fa83 Mon Sep 17 00:00:00 2001 From: Jacob Gissinger Date: Tue, 6 Aug 2024 22:54:16 -0400 Subject: [PATCH 178/499] type label for pair_coeff atm K value --- doc/src/pair_atm.rst | 4 ++-- src/MANYBODY/pair_atm.cpp | 24 ++++++++++++++++++++---- 2 files changed, 22 insertions(+), 6 deletions(-) diff --git a/doc/src/pair_atm.rst b/doc/src/pair_atm.rst index 18c66961fb..2969ae684f 100644 --- a/doc/src/pair_atm.rst +++ b/doc/src/pair_atm.rst @@ -70,8 +70,8 @@ above, or in the restart files read by the * :math:`K` = atom type of the third atom (1 to :math:`N_{\text{types}}`) * :math:`\nu` = prefactor (energy/distance\^9 units) -:math:`K` can be specified in one of two ways. An explicit numeric value can -be used, as in the second example above. :math:`J \leq K` is required. LAMMPS +:math:`K` can be specified in one of two ways. An explicit numeric value +or type label can be used, as in the second example above. LAMMPS sets the coefficients for the other 5 symmetric interactions to the same values. E.g. if :math:`I = 1`, :math:`J = 2`, :math:`K = 3`, then these 6 values are set to the specified :math:`\nu`: :math:`\nu_{123}`, diff --git a/src/MANYBODY/pair_atm.cpp b/src/MANYBODY/pair_atm.cpp index a37da6c10a..671b77b206 100644 --- a/src/MANYBODY/pair_atm.cpp +++ b/src/MANYBODY/pair_atm.cpp @@ -226,11 +226,27 @@ void PairATM::coeff(int narg, char **arg) if (!allocated) allocate(); int ilo,ihi,jlo,jhi,klo,khi; - utils::bounds(FLERR,arg[0],1,atom->ntypes,ilo,ihi,error); - utils::bounds(FLERR,arg[1],1,atom->ntypes,jlo,jhi,error); - utils::bounds(FLERR,arg[2],1,atom->ntypes,klo,khi,error); + utils::bounds(FLERR, arg[0], 1, atom->ntypes, ilo, ihi, error); + utils::bounds(FLERR, arg[1], 1, atom->ntypes, jlo, jhi, error); + utils::bounds_typelabel(FLERR, arg[2], 1, atom->ntypes, klo, khi, lmp, Atom::ATOM); - double nu_one = utils::numeric(FLERR,arg[3],false,lmp); + // if explicit numeric value or type label used, reorder such at I < J < K + // note that, in the above case, I is already guaranteed to be less than J + + if (jlo == jhi && klo == khi && klo < jlo) { + klo = jlo; + jlo = khi; + khi = klo; + jhi = jlo; + if (ilo == ihi && jlo == jhi && jlo < ilo) { + jlo = ilo; + ilo = jhi; + jhi = jlo; + ihi = ilo; + } + } + + double nu_one = utils::numeric(FLERR, arg[3], false, lmp); int count = 0; for (int i = ilo; i <= ihi; i++) { From 288f0a672dbe15d4241821a5ba9fb57e3669059d Mon Sep 17 00:00:00 2001 From: Jacob Gissinger Date: Tue, 6 Aug 2024 23:13:44 -0400 Subject: [PATCH 179/499] type labels for hbond pair styles K value --- doc/src/pair_hbond_dreiding.rst | 12 +++++++++--- src/MOLECULE/pair_hbond_dreiding_lj.cpp | 20 ++++++++++---------- src/MOLECULE/pair_hbond_dreiding_morse.cpp | 22 +++++++++++----------- 3 files changed, 30 insertions(+), 24 deletions(-) diff --git a/doc/src/pair_hbond_dreiding.rst b/doc/src/pair_hbond_dreiding.rst index f9b2a010fd..7e73f23b08 100644 --- a/doc/src/pair_hbond_dreiding.rst +++ b/doc/src/pair_hbond_dreiding.rst @@ -38,6 +38,9 @@ Examples pair_style hybrid/overlay lj/cut 10.0 hbond/dreiding/morse 2 9.0 11.0 90 pair_coeff 1 2 hbond/dreiding/morse 3 i 3.88 1.7241379 2.9 2 9 11 90 + labelmap atom 1 C 2 O 3 H + pair_coeff C O hbond/dreiding/morse H i 3.88 1.7241379 2.9 2 9 11 90 + Description """"""""""" @@ -144,7 +147,7 @@ in the examples above. For the *hbond/dreiding/lj* style the list of coefficients is as follows: -* K = hydrogen atom type = 1 to Ntypes +* K = hydrogen atom type = 1 to Ntypes, or type label * donor flag = *i* or *j* * :math:`\epsilon` (energy units) * :math:`\sigma` (distance units) @@ -156,7 +159,7 @@ follows: For the *hbond/dreiding/morse* style the list of coefficients is as follows: -* K = hydrogen atom type = 1 to Ntypes +* K = hydrogen atom type = 1 to Ntypes, or type label * donor flag = *i* or *j* * :math:`D_0` (energy units) * :math:`\alpha` (1/distance units) @@ -240,7 +243,10 @@ heading) the following commands could be included in an input script: Restrictions """""""""""" - none + +This pair style can only be used if LAMMPS was built with the +MOLECULE package. See the :doc:`Build package ` doc page +for more info. Related commands """""""""""""""" diff --git a/src/MOLECULE/pair_hbond_dreiding_lj.cpp b/src/MOLECULE/pair_hbond_dreiding_lj.cpp index dbd7db7780..274f8bc2a3 100644 --- a/src/MOLECULE/pair_hbond_dreiding_lj.cpp +++ b/src/MOLECULE/pair_hbond_dreiding_lj.cpp @@ -319,35 +319,35 @@ void PairHbondDreidingLJ::coeff(int narg, char **arg) if (!allocated) allocate(); int ilo,ihi,jlo,jhi,klo,khi; - utils::bounds(FLERR,arg[0],1,atom->ntypes,ilo,ihi,error); - utils::bounds(FLERR,arg[1],1,atom->ntypes,jlo,jhi,error); - utils::bounds(FLERR,arg[2],1,atom->ntypes,klo,khi,error); + utils::bounds(FLERR, arg[0], 1, atom->ntypes, ilo, ihi, error); + utils::bounds(FLERR, arg[1], 1, atom->ntypes, jlo, jhi, error); + utils::bounds_typelabel(FLERR, arg[2], 1, atom->ntypes, klo, khi, lmp, Atom::ATOM); int donor_flag; if (strcmp(arg[3],"i") == 0) donor_flag = 0; else if (strcmp(arg[3],"j") == 0) donor_flag = 1; else error->all(FLERR,"Incorrect args for pair coefficients"); - double epsilon_one = utils::numeric(FLERR,arg[4],false,lmp); - double sigma_one = utils::numeric(FLERR,arg[5],false,lmp); + double epsilon_one = utils::numeric(FLERR, arg[4], false, lmp); + double sigma_one = utils::numeric(FLERR, arg[5], false, lmp); int ap_one = ap_global; - if (narg > 6) ap_one = utils::inumeric(FLERR,arg[6],false,lmp); + if (narg > 6) ap_one = utils::inumeric(FLERR, arg[6], false, lmp); double cut_inner_one = cut_inner_global; double cut_outer_one = cut_outer_global; if (narg > 8) { - cut_inner_one = utils::numeric(FLERR,arg[7],false,lmp); - cut_outer_one = utils::numeric(FLERR,arg[8],false,lmp); + cut_inner_one = utils::numeric(FLERR, arg[7], false, lmp); + cut_outer_one = utils::numeric(FLERR, arg[8], false, lmp); } if (cut_inner_one>cut_outer_one) error->all(FLERR,"Pair inner cutoff >= Pair outer cutoff"); double cut_angle_one = cut_angle_global; - if (narg == 10) cut_angle_one = utils::numeric(FLERR,arg[9],false,lmp) * MY_PI/180.0; + if (narg == 10) cut_angle_one = utils::numeric(FLERR, arg[9], false, lmp) * MY_PI/180.0; // grow params array if necessary if (nparams == maxparam) { maxparam += CHUNK; - params = (Param *) memory->srealloc(params,maxparam*sizeof(Param), + params = (Param *) memory->srealloc(params, maxparam*sizeof(Param), "pair:params"); // make certain all addional allocated storage is initialized diff --git a/src/MOLECULE/pair_hbond_dreiding_morse.cpp b/src/MOLECULE/pair_hbond_dreiding_morse.cpp index 5cc45ea234..c8bc0a627d 100644 --- a/src/MOLECULE/pair_hbond_dreiding_morse.cpp +++ b/src/MOLECULE/pair_hbond_dreiding_morse.cpp @@ -243,37 +243,37 @@ void PairHbondDreidingMorse::coeff(int narg, char **arg) if (!allocated) allocate(); int ilo,ihi,jlo,jhi,klo,khi; - utils::bounds(FLERR,arg[0],1,atom->ntypes,ilo,ihi,error); - utils::bounds(FLERR,arg[1],1,atom->ntypes,jlo,jhi,error); - utils::bounds(FLERR,arg[2],1,atom->ntypes,klo,khi,error); + utils::bounds(FLERR, arg[0], 1, atom->ntypes, ilo, ihi, error); + utils::bounds(FLERR, arg[1], 1, atom->ntypes, jlo, jhi, error); + utils::bounds_typelabel(FLERR, arg[2], 1, atom->ntypes, klo, khi, lmp, Atom::ATOM); int donor_flag; if (strcmp(arg[3],"i") == 0) donor_flag = 0; else if (strcmp(arg[3],"j") == 0) donor_flag = 1; else error->all(FLERR,"Incorrect args for pair coefficients"); - double d0_one = utils::numeric(FLERR,arg[4],false,lmp); - double alpha_one = utils::numeric(FLERR,arg[5],false,lmp); - double r0_one = utils::numeric(FLERR,arg[6],false,lmp); + double d0_one = utils::numeric(FLERR, arg[4], false, lmp); + double alpha_one = utils::numeric(FLERR, arg[5], false, lmp); + double r0_one = utils::numeric(FLERR, arg[6], false, lmp); int ap_one = ap_global; - if (narg > 7) ap_one = utils::inumeric(FLERR,arg[7],false,lmp); + if (narg > 7) ap_one = utils::inumeric(FLERR, arg[7], false, lmp); double cut_inner_one = cut_inner_global; double cut_outer_one = cut_outer_global; if (narg > 9) { - cut_inner_one = utils::numeric(FLERR,arg[8],false,lmp); - cut_outer_one = utils::numeric(FLERR,arg[9],false,lmp); + cut_inner_one = utils::numeric(FLERR, arg[8], false, lmp); + cut_outer_one = utils::numeric(FLERR, arg[9], false, lmp); } if (cut_inner_one>cut_outer_one) error->all(FLERR,"Pair inner cutoff >= Pair outer cutoff"); double cut_angle_one = cut_angle_global; - if (narg > 10) cut_angle_one = utils::numeric(FLERR,arg[10],false,lmp) * MY_PI/180.0; + if (narg > 10) cut_angle_one = utils::numeric(FLERR, arg[10], false, lmp) * MY_PI/180.0; // grow params array if necessary if (nparams == maxparam) { maxparam += CHUNK; - params = (Param *) memory->srealloc(params,maxparam*sizeof(Param), + params = (Param *) memory->srealloc(params, maxparam*sizeof(Param), "pair:params"); // make certain all addional allocated storage is initialized From e605c1a62e931f5f6ad9c58ea45101d4741eaf73 Mon Sep 17 00:00:00 2001 From: Jacob Gissinger Date: Tue, 6 Aug 2024 23:27:34 -0400 Subject: [PATCH 180/499] type label for pair e3b oxygen --- doc/src/pair_e3b.rst | 5 ++++- src/EXTRA-PAIR/pair_e3b.cpp | 2 +- 2 files changed, 5 insertions(+), 2 deletions(-) diff --git a/doc/src/pair_e3b.rst b/doc/src/pair_e3b.rst index 8ae6d10b82..87b052eb3d 100644 --- a/doc/src/pair_e3b.rst +++ b/doc/src/pair_e3b.rst @@ -10,7 +10,7 @@ Syntax pair_style e3b Otype -* Otype = atom type for oxygen +* Otype = atom type (numeric or type label) for oxygen .. code-block:: LAMMPS @@ -50,6 +50,9 @@ Examples pair_style hybrid/overlay e3b 1 lj/cut/tip4p/long 1 2 1 1 0.15 8.5 pair_coeff * * e3b preset 2011 + labelmap atom 1 C 2 H 3 O 4 N 5 OW 6 HW + pair_style e3b OW + Used in example input script: .. parsed-literal:: diff --git a/src/EXTRA-PAIR/pair_e3b.cpp b/src/EXTRA-PAIR/pair_e3b.cpp index efd8c5e9af..227bc4cd52 100644 --- a/src/EXTRA-PAIR/pair_e3b.cpp +++ b/src/EXTRA-PAIR/pair_e3b.cpp @@ -373,7 +373,7 @@ void PairE3B::allocateE3B() void PairE3B::settings(int narg, char **arg) { if (narg != 1) error->all(FLERR, "Illegal pair_style command"); - typeO = utils::inumeric(FLERR, arg[0], false, lmp); + typeO = utils::expand_type_int(FLERR, arg[0], Atom::ATOM, lmp); } /* ---------------------------------------------------------------------- From 3833309725af72bc0a7be4298373c44ddbb5b484 Mon Sep 17 00:00:00 2001 From: Jacob Gissinger Date: Tue, 6 Aug 2024 23:37:14 -0400 Subject: [PATCH 181/499] type labels for pair_srp bond type --- doc/src/pair_srp.rst | 7 +++++-- src/MISC/pair_srp.cpp | 6 +++--- 2 files changed, 8 insertions(+), 5 deletions(-) diff --git a/doc/src/pair_srp.rst b/doc/src/pair_srp.rst index 7122c40c1e..d2b50185ee 100644 --- a/doc/src/pair_srp.rst +++ b/doc/src/pair_srp.rst @@ -15,7 +15,7 @@ Syntax pair_style srp/react cutoff btype dist react-id keyword value ... * cutoff = global cutoff for SRP interactions (distance units) -* btype = bond type to apply SRP interactions to (can be wildcard, see below) +* btype = bond type (numeric, type label, or wildcard) to apply SRP interactions to * distance = *min* or *mid* * react-id = id of either fix bond/break or fix bond/create * zero or more keyword/value pairs may be appended @@ -52,6 +52,10 @@ Examples pair_coeff 1 2 none pair_coeff 2 2 srp 100.0 0.8 + labelmap bond 1 C-C + pair_style hybrid srp 0.8 C-C mid + + Description @@ -207,4 +211,3 @@ Chem Phys, 136 (13) 134903, 2012. .. _Palkar: **(Palkar)** Palkar V, Kuksenok O, J. Phys. Chem. B, 126 (1), 336-346, 2022 - diff --git a/src/MISC/pair_srp.cpp b/src/MISC/pair_srp.cpp index 31f5b85760..14237fd711 100644 --- a/src/MISC/pair_srp.cpp +++ b/src/MISC/pair_srp.cpp @@ -348,12 +348,12 @@ void PairSRP::settings(int narg, char **arg) if (atom->tag_enable == 0) error->all(FLERR,"Pair_style srp requires atom IDs"); - cut_global = utils::numeric(FLERR,arg[0],false,lmp); + cut_global = utils::numeric(FLERR, arg[0], false, lmp); // wildcard if (strcmp(arg[1],"*") == 0) { btype = 0; } else { - btype = utils::inumeric(FLERR,arg[1],false,lmp); + btype = utils::expand_type_int(FLERR, arg[1], Atom::BOND, lmp); if ((btype > atom->nbondtypes) || (btype <= 0)) error->all(FLERR,"Illegal pair_style command"); } @@ -383,7 +383,7 @@ void PairSRP::settings(int narg, char **arg) iarg += 2; } else if (strcmp(arg[iarg],"bptype") == 0) { if (iarg+2 > narg) error->all(FLERR,"Illegal pair srp command"); - bptype = utils::inumeric(FLERR,arg[iarg+1],false,lmp); + bptype = utils::inumeric(FLERR, arg[iarg+1], false, lmp); if ((bptype < 1) || (bptype > atom->ntypes)) error->all(FLERR,"Illegal bond particle type for srp"); iarg += 2; From c4510ba1ed2c5020ea8eacb4edf243bd9b83de39 Mon Sep 17 00:00:00 2001 From: Jacob Gissinger Date: Tue, 6 Aug 2024 23:51:49 -0400 Subject: [PATCH 182/499] type label support for pair_write --- doc/src/pair_write.rst | 7 +++++-- src/pair.cpp | 35 +++++++++++++++++------------------ 2 files changed, 22 insertions(+), 20 deletions(-) diff --git a/doc/src/pair_write.rst b/doc/src/pair_write.rst index b62383cb7b..151d3dee5e 100644 --- a/doc/src/pair_write.rst +++ b/doc/src/pair_write.rst @@ -10,7 +10,7 @@ Syntax pair_write itype jtype N style inner outer file keyword Qi Qj -* itype,jtype = 2 atom types +* itype,jtype = 2 atom types (numeric or type label) * N = # of values * style = *r* or *rsq* or *bitmap* * inner,outer = inner and outer cutoff (distance units) @@ -26,6 +26,9 @@ Examples pair_write 1 3 500 r 1.0 10.0 table.txt LJ pair_write 1 1 1000 rsq 2.0 8.0 table.txt Yukawa_1_1 -0.5 0.5 + labelmap atom 1 C 2 H + pair_write C H 500 r 1.0 10.0 table.txt LJ + Description """"""""""" @@ -42,7 +45,7 @@ compared against the entry in the file, if present, and pair_write will refuse to add a table if the units are not the same. The energy and force values are computed at distances from inner to -outer for 2 interacting atoms of type itype and jtype, using the +outer for 2 interacting atoms of type *itype* and *jtype*, using the appropriate :doc:`pair_coeff ` coefficients. If the style is *r*, then N distances are used, evenly spaced in r; if the style is *rsq*, N distances are used, evenly spaced in r\^2. diff --git a/src/pair.cpp b/src/pair.cpp index 34c8e4978e..0f070e3bf8 100644 --- a/src/pair.cpp +++ b/src/pair.cpp @@ -1794,8 +1794,8 @@ void Pair::write_file(int narg, char **arg) // parse arguments - int itype = utils::inumeric(FLERR,arg[0],false,lmp); - int jtype = utils::inumeric(FLERR,arg[1],false,lmp); + int itype = utils::expand_type_int(FLERR, arg[0], Atom::ATOM, lmp); + int jtype = utils::expand_type_int(FLERR, arg[1], Atom::ATOM, lmp); if (itype < 1 || itype > atom->ntypes || jtype < 1 || jtype > atom->ntypes) error->all(FLERR,"Invalid atom types in pair_write command"); @@ -1809,8 +1809,8 @@ void Pair::write_file(int narg, char **arg) if (n < 2) error->all(FLERR, "Must have at least 2 table values"); - double inner = utils::numeric(FLERR,arg[4],false,lmp); - double outer = utils::numeric(FLERR,arg[5],false,lmp); + double inner = utils::numeric(FLERR, arg[4], false, lmp); + double outer = utils::numeric(FLERR, arg[5], false, lmp); if (inner <= 0.0 || inner >= outer) error->all(FLERR,"Invalid cutoffs in pair_write command"); @@ -1828,13 +1828,13 @@ void Pair::write_file(int narg, char **arg) // - if the file already exists, print a message about appending // while printing the date and check that units are consistent. if (platform::file_is_readable(table_file)) { - std::string units = utils::get_potential_units(table_file,"table"); + std::string units = utils::get_potential_units(table_file, "table"); if (!units.empty() && (units != update->unit_style)) { error->one(FLERR,"Trying to append to a table file " "with UNITS: {} while units are {}", units, update->unit_style); } - std::string date = utils::get_potential_date(table_file,"table"); + std::string date = utils::get_potential_date(table_file, "table"); utils::logmesg(lmp,"Appending to table file {} with DATE: {}\n", table_file, date); fp = fopen(table_file.c_str(),"a"); } else { @@ -1846,12 +1846,12 @@ void Pair::write_file(int narg, char **arg) } if (fp == nullptr) error->one(FLERR,"Cannot open pair_write file {}: {}",table_file, utils::getsyserror()); - fprintf(fp,"# Pair potential %s for atom types %d %d: i,r,energy,force\n", - force->pair_style,itype,jtype); + fprintf(fp, "# Pair potential %s for atom types %d %d: i,r,energy,force\n", + force->pair_style, itype, jtype); if (style == RLINEAR) - fprintf(fp,"\n%s\nN %d R %.15g %.15g\n\n",arg[7],n,inner,outer); + fprintf(fp, "\n%s\nN %d R %.15g %.15g\n\n", arg[7], n, inner, outer); if (style == RSQ) - fprintf(fp,"\n%s\nN %d RSQ %.15g %.15g\n\n",arg[7],n,inner,outer); + fprintf(fp, "\n%s\nN %d RSQ %.15g %.15g\n\n", arg[7], n, inner, outer); } // initialize potentials before evaluating pair potential @@ -1869,7 +1869,7 @@ void Pair::write_file(int narg, char **arg) double *eamfp_hold; Pair *epair = force->pair_match("^eam",0); - if (epair) epair->swap_eam(eamfp,&eamfp_hold); + if (epair) epair->swap_eam(eamfp, &eamfp_hold); if ((comm->me == 0) && (epair)) error->warning(FLERR,"EAM pair style. Table will not include embedding term"); @@ -1878,8 +1878,8 @@ void Pair::write_file(int narg, char **arg) double q[2]; q[0] = q[1] = 1.0; if (narg == 10) { - q[0] = utils::numeric(FLERR,arg[8],false,lmp); - q[1] = utils::numeric(FLERR,arg[9],false,lmp); + q[0] = utils::numeric(FLERR, arg[8], false, lmp); + q[1] = utils::numeric(FLERR, arg[9], false, lmp); } double *q_hold; @@ -1892,10 +1892,10 @@ void Pair::write_file(int narg, char **arg) int masklo,maskhi,nmask,nshiftbits; if (style == BMP) { - init_bitmap(inner,outer,n,masklo,maskhi,nmask,nshiftbits); + init_bitmap(inner, outer, n, masklo, maskhi, nmask, nshiftbits); int ntable = 1 << n; if (comm->me == 0) - fprintf(fp,"\n%s\nN %d BITMAP %.15g %.15g\n\n",arg[7],ntable,inner,outer); + fprintf(fp, "\n%s\nN %d BITMAP %.15g %.15g\n\n", arg[7], ntable, inner, outer); n = ntable; } @@ -1921,7 +1921,7 @@ void Pair::write_file(int narg, char **arg) } if (rsq < cutsq[itype][jtype]) { - e = single(0,1,itype,jtype,rsq,1.0,1.0,f); + e = single(0, 1, itype, jtype, rsq, 1.0, 1.0, f); f *= r; } else e = f = 0.0; if (comm->me == 0) fprintf(fp,"%8d %- 22.15g %- 22.15g %- 22.15g\n",i+1,r,e,f); @@ -1930,7 +1930,7 @@ void Pair::write_file(int narg, char **arg) // restore original vecs that were swapped in for double *tmp; - if (epair) epair->swap_eam(eamfp_hold,&tmp); + if (epair) epair->swap_eam(eamfp_hold, &tmp); if (atom->q) atom->q = q_hold; if (comm->me == 0) fclose(fp); @@ -2009,4 +2009,3 @@ double Pair::memory_usage() bytes += (double)comm->nthreads*maxcvatom*9 * sizeof(double); return bytes; } - From b645a0c4b14b39ed9706f96e93c7fc41d569dbe1 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 7 Aug 2024 09:36:46 -0400 Subject: [PATCH 183/499] new command geturl --- doc/src/geturl.rst | 72 +++++++++++++++++++++++ src/EXTRA-COMMAND/geturl.cpp | 111 +++++++++++++++++++++++++++++++++++ src/EXTRA-COMMAND/geturl.h | 34 +++++++++++ 3 files changed, 217 insertions(+) create mode 100644 doc/src/geturl.rst create mode 100644 src/EXTRA-COMMAND/geturl.cpp create mode 100644 src/EXTRA-COMMAND/geturl.h diff --git a/doc/src/geturl.rst b/doc/src/geturl.rst new file mode 100644 index 0000000000..e75e5cd1bf --- /dev/null +++ b/doc/src/geturl.rst @@ -0,0 +1,72 @@ +.. index:: geturl + +geturl command +============== + +Syntax +"""""" + +.. code-block:: LAMMPS + + geturl url keyword args ... + +* url = URL of the file to download +* zero or more keyword argument pairs may be provided +* keyword = *output* or *verify* or *overwrite* + + .. parsed-literal:: + + *output* filename = write to *filename* instead of inferring the name from the URL + *verify* yes/no = verify SSL certificate and hostname if *yes*, do not if *no* + *overwrite* yes/no = if *yes* overwrite the output file in case it exists, do not if *no* + +Examples +"""""""" + +.. code-block:: LAMMPS + + geturl https://www.ctcms.nist.gov/potentials/Download/1990--Ackland-G-J-Vitek-V--Cu/2/Cu2.eam.fs + geturl https://github.com/lammps/lammps/blob/develop/bench/in.lj output in.bench-lj + +Description +""""""""""" + +Download a file from an URL to the local disk. This is implemented with +the `libcurl library `_ which supports a +large variety of protocols including "http", "https", "ftp", "scp", +"sftp", "file". The transfer will only be performed on MPI rank 0. + +The *output* keyword can be used to set the filename. By default, the last part +of the URL is used. + +The *verify* keyword allows to turn on or off whether ``libcurl`` will validate +the SSL certificate and hostname for encrypted connections. Turning this off +may be required when using a proxy or connecting to a server with a self-signed +SSL certificate. + +The *overwrite* keyword determines whether a file should be overwritten if it +already exists. If the argument is *no*, then the download will be skipped +if the file exists. + +---------- + +Restrictions +"""""""""""" + +This command is part of the EXTRA-COMMAND package. It is only enabled +if LAMMPS was built with that package. See the :doc:`Build package +` page for more info. It also requires that LAMMPS was +built with support for `the libcurl library +`_. See the page about :ref:`Compiling LAMMPS +with libcurl support ` for further info. If support for +libcurl is not included, using *geturl* will trigger an error. + +Related commands +"""""""""""""""" + +:doc:`shell ` + +Default +""""""" + +*verify* = yes, *overwrite* = yes diff --git a/src/EXTRA-COMMAND/geturl.cpp b/src/EXTRA-COMMAND/geturl.cpp new file mode 100644 index 0000000000..df46d0b723 --- /dev/null +++ b/src/EXTRA-COMMAND/geturl.cpp @@ -0,0 +1,111 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing authors: Axel Kohlmeyer (Temple U), +------------------------------------------------------------------------- */ + +#include "geturl.h" + +#include "comm.h" +#include "error.h" + +#if defined(LAMMPS_CURL) +#include +#endif + +using namespace LAMMPS_NS; + +/* ---------------------------------------------------------------------- */ + +void GetURL::command(int narg, char **arg) +{ +#if !defined(LAMMPS_CURL) + error->all(FLERR, "LAMMPS has not been compiled with libcurl support"); +#else + if (narg < 1) utils::missing_cmd_args(FLERR, "geturl", error); + int verify = 1; + int overwrite = 1; + + // process arguments + + std::string url = arg[0]; + + // sanity check + + if ((url.find(':') == std::string::npos) || (url.find('/') == std::string::npos)) + error->all(FLERR, "URL '{}' is not a supported URL", url); + + std::string output = url.substr(url.find_last_of('/') + 1); + if (output.empty()) error->all(FLERR, "URL '{}' must end in a file string", url); + + int iarg = 1; + while (iarg < narg) { + if (strcmp(arg[iarg], "output") == 0) { + if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "geturl output", error); + output = arg[iarg + 1]; + ++iarg; + } else if (strcmp(arg[iarg], "overwrite") == 0) { + if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "geturl overwrite", error); + overwrite = utils::logical(FLERR, arg[iarg + 1], false, lmp); + ++iarg; + } else if (strcmp(arg[iarg], "verify") == 0) { + if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "geturl verify", error); + verify = utils::logical(FLERR, arg[iarg + 1], false, lmp); + ++iarg; + } else { + error->all(FLERR, "Unknown geturl keyword: {}", arg[iarg]); + } + ++iarg; + } + + // only download files from rank 0 + + if (comm->me != 0) return; + + if (!overwrite && platform::file_is_readable(output)) return; + + // open output file for writing + + FILE *out = fopen(output.c_str(), "wb"); + if (!out) + error->all(FLERR, "Cannot open output file {} for writing: {}", output, utils::getsyserror()); + + // initialize curl and perform download + + CURL *curl; + curl_global_init(CURL_GLOBAL_DEFAULT); + curl = curl_easy_init(); + if (curl) { + curl_easy_setopt(curl, CURLOPT_URL, url.c_str()); + curl_easy_setopt(curl, CURLOPT_WRITEDATA, (void *) out); + curl_easy_setopt(curl, CURLOPT_FILETIME, 1L); + curl_easy_setopt(curl, CURLOPT_FAILONERROR, 1L); + + if (!verify) { + curl_easy_setopt(curl, CURLOPT_SSL_VERIFYPEER, 0L); + curl_easy_setopt(curl, CURLOPT_SSL_VERIFYHOST, 0L); + } + auto res = curl_easy_perform(curl); + if (res != CURLE_OK) { + long response = 0L; + curl_easy_getinfo(curl, CURLINFO_RESPONSE_CODE, &response); + error->one(FLERR, "Download of {} failed with: {} {}", output, curl_easy_strerror(res), + response); + } + curl_easy_cleanup(curl); + } + curl_global_cleanup(); + fclose(out); +#endif +} diff --git a/src/EXTRA-COMMAND/geturl.h b/src/EXTRA-COMMAND/geturl.h new file mode 100644 index 0000000000..2f4cf8ccb3 --- /dev/null +++ b/src/EXTRA-COMMAND/geturl.h @@ -0,0 +1,34 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef COMMAND_CLASS +// clang-format off +CommandStyle(geturl,GetURL); +// clang-format on +#else + +#ifndef LMP_GETURL_H +#define LMP_GETURL_H + +#include "command.h" + +namespace LAMMPS_NS { + +class GetURL : public Command { + public: + GetURL(class LAMMPS *lmp) : Command(lmp) {}; + void command(int, char **) override; +}; +} // namespace LAMMPS_NS +#endif +#endif From 3fa48dfa345432d5109ba922f8c79a3e7c18b699 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 7 Aug 2024 09:37:33 -0400 Subject: [PATCH 184/499] build system integration of geturl --- cmake/CMakeLists.txt | 8 +++++++ src/.gitignore | 2 ++ src/MAKE/Makefile.mpi | 35 ++++++++++++++++++---------- src/MAKE/Makefile.serial | 49 ++++++++++++++++++++++++---------------- 4 files changed, 63 insertions(+), 31 deletions(-) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index eac2cc87c2..5b29fb6047 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -510,6 +510,14 @@ if(PKG_ATC OR PKG_AWPMD OR PKG_ML-QUIP OR PKG_ML-POD OR PKG_ELECTRODE OR BUILD_T endif() endif() +find_package(CURL QUIET COMPONENTS HTTP HTTPS) +option(WITH_CURL "Enable libcurl support" ${CURL_FOUND}) +if(WITH_CURL) + find_package(CURL REQUIRED COMPONENTS HTTP HTTPS) + target_compile_definitions(lammps PRIVATE -DLAMMPS_CURL) + target_link_libraries(lammps PRIVATE CURL::libcurl) +endif() + # tweak jpeg library names to avoid linker errors with MinGW cross-compilation set(JPEG_NAMES libjpeg libjpeg-62) find_package(JPEG QUIET) diff --git a/src/.gitignore b/src/.gitignore index 5b13a7d55a..c26eaaba30 100644 --- a/src/.gitignore +++ b/src/.gitignore @@ -1075,6 +1075,8 @@ /fix_wall_srd.h /fix_widom.cpp /fix_widom.h +/geturl.cpp +/geturl.h /gpu_extra.h /group_ndx.cpp /group_ndx.h diff --git a/src/MAKE/Makefile.mpi b/src/MAKE/Makefile.mpi index 933da9663e..9cd451a32c 100644 --- a/src/MAKE/Makefile.mpi +++ b/src/MAKE/Makefile.mpi @@ -35,9 +35,9 @@ LMP_INC = -DLAMMPS_GZIP -DLAMMPS_MEMALIGN=64 # -DLAMMPS_CXX98 # MPI wrapper compiler/linker can provide this info # can point to dummy MPI library in src/STUBS as in Makefile.serial # use -D MPICH and OMPI settings in INC to avoid C++ lib conflicts -# INC = path for mpi.h, MPI compiler settings -# PATH = path for MPI library -# LIB = name of MPI library +# MPI_INC = path for mpi.h, MPI compiler settings +# MPI_PATH = path for MPI library +# MPI_LIB = name of MPI library MPI_INC = -DMPICH_SKIP_MPICXX -DOMPI_SKIP_MPICXX=1 MPI_PATH = @@ -46,9 +46,9 @@ MPI_LIB = # FFT library # see discussion in Section 3.5.2 of manual # can be left blank to use provided KISS FFT library -# INC = -DFFT setting, e.g. -DFFT_FFTW, FFT compiler settings -# PATH = path for FFT library -# LIB = name of FFT library +# FFT_INC = -DFFT setting, e.g. -DFFT_FFTW, FFT compiler settings +# FFT_PATH = path for FFT library +# FFT_LIB = name of FFT library FFT_INC = FFT_PATH = @@ -57,14 +57,25 @@ FFT_LIB = # JPEG and/or PNG library # see discussion in Section 3.5.4 of manual # only needed if -DLAMMPS_JPEG or -DLAMMPS_PNG listed with LMP_INC -# INC = path(s) for jpeglib.h and/or png.h -# PATH = path(s) for JPEG library and/or PNG library -# LIB = name(s) of JPEG library and/or PNG library +# JPG_INC = path(s) for jpeglib.h and/or png.h +# JPG_PATH = path(s) for JPEG library and/or PNG library +# JPG_LIB = name(s) of JPEG library and/or PNG library JPG_INC = JPG_PATH = JPG_LIB = +# CURL library +# see discussion in Section 3.5.6 of manual +# only needed if -DLAMMPS_CURL listed with LMP_INC +# CURL_INC = path(s) for curl/curl.h +# CURL_PATH = path(s) for CURL library +# CURL_LIB = name(s) of CURL library, e.g. -lcurl + +CURL_INC = +CURL_PATH = +CURL_LIB = + # library for loading shared objects (defaults to -ldl, should be empty on Windows) # uncomment to change the default @@ -77,9 +88,9 @@ JPG_LIB = include Makefile.package.settings include Makefile.package -EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC) -EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH) -EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB) $(DYN_LIB) +EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(CURL_INC) $(PKG_SYSINC) +EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(CURL_PATH) $(PKG_SYSPATH) +EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(CURL_LIB) $(PKG_SYSLIB) $(DYN_LIB) EXTRA_CPP_DEPENDS = $(PKG_CPP_DEPENDS) EXTRA_LINK_DEPENDS = $(PKG_LINK_DEPENDS) diff --git a/src/MAKE/Makefile.serial b/src/MAKE/Makefile.serial index 6dd8415ea9..f588922a1f 100644 --- a/src/MAKE/Makefile.serial +++ b/src/MAKE/Makefile.serial @@ -35,35 +35,46 @@ LMP_INC = -DLAMMPS_GZIP -DLAMMPS_MEMALIGN=64 # -DLAMMPS_CXX98 # MPI wrapper compiler/linker can provide this info # can point to dummy MPI library in src/STUBS as in Makefile.serial # use -D MPICH and OMPI settings in INC to avoid C++ lib conflicts -# INC = path for mpi.h, MPI compiler settings -# PATH = path for MPI library -# LIB = name of MPI library +# MPI_INC = path for mpi.h, MPI compiler settings +# MPI_PATH = path for MPI library +# MPI_LIB = name of MPI library -MPI_INC = -I../STUBS +MPI_INC = -I../STUBS MPI_PATH = -L../STUBS MPI_LIB = -lmpi_stubs # FFT library # see discussion in Section 3.5.2 of manual # can be left blank to use provided KISS FFT library -# INC = -DFFT setting, e.g. -DFFT_FFTW, FFT compiler settings -# PATH = path for FFT library -# LIB = name of FFT library +# FFT_INC = -DFFT setting, e.g. -DFFT_FFTW, FFT compiler settings +# FFT_PATH = path for FFT library +# FFT_LIB = name of FFT library -FFT_INC = -FFT_PATH = -FFT_LIB = +FFT_INC = +FFT_PATH = +FFT_LIB = # JPEG and/or PNG library # see discussion in Section 3.5.4 of manual # only needed if -DLAMMPS_JPEG or -DLAMMPS_PNG listed with LMP_INC -# INC = path(s) for jpeglib.h and/or png.h -# PATH = path(s) for JPEG library and/or PNG library -# LIB = name(s) of JPEG library and/or PNG library +# JPG_INC = path(s) for jpeglib.h and/or png.h +# JPG_PATH = path(s) for JPEG library and/or PNG library +# JPG_LIB = name(s) of JPEG library and/or PNG library -JPG_INC = -JPG_PATH = -JPG_LIB = +JPG_INC = +JPG_PATH = +JPG_LIB = + +# CURL library +# see discussion in Section 3.5.6 of manual +# only needed if -DLAMMPS_CURL listed with LMP_INC +# CURL_INC = path(s) for curl/curl.h +# CURL_PATH = path(s) for CURL library +# CURL_LIB = name(s) of CURL library, e.g. -lcurl + +CURL_INC = +CURL_PATH = +CURL_LIB = # library for loading shared objects (defaults to -ldl, should be empty on Windows) # uncomment to change the default @@ -77,9 +88,9 @@ JPG_LIB = include Makefile.package.settings include Makefile.package -EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC) -EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH) -EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB) $(DYN_LIB) +EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(CURL_INC) $(PKG_SYSINC) +EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(CURL_PATH) $(PKG_SYSPATH) +EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(CURL_LIB) $(PKG_SYSLIB) $(DYN_LIB) EXTRA_CPP_DEPENDS = $(PKG_CPP_DEPENDS) EXTRA_LINK_DEPENDS = $(PKG_LINK_DEPENDS) From dcb3871e58065f959f1d47f593bd10da6bd6ad82 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 7 Aug 2024 09:37:49 -0400 Subject: [PATCH 185/499] doc integration of gerurl --- doc/src/Build_settings.rst | 65 ++++++++++++++++++--- doc/src/Commands_all.rst | 1 + doc/src/commands_list.rst | 1 + doc/utils/sphinx-config/false_positives.txt | 6 ++ 4 files changed, 65 insertions(+), 8 deletions(-) diff --git a/doc/src/Build_settings.rst b/doc/src/Build_settings.rst index b6aa6e4114..cefadc183e 100644 --- a/doc/src/Build_settings.rst +++ b/doc/src/Build_settings.rst @@ -8,7 +8,8 @@ explains how to do this for building both with CMake and make. * `FFT library`_ for use with the :doc:`kspace_style pppm ` command * `Size of LAMMPS integer types and size limits`_ * `Read or write compressed files`_ -* `Output of JPG, PNG, and move files` via the :doc:`dump image ` or :doc:`dump movie ` commands +* `Output of JPEG, PNG, and movie files`_ via the :doc:`dump image ` or :doc:`dump movie ` commands +* `Support for downloading files`_ * `Memory allocation alignment`_ * `Workaround for long long integers`_ * `Exception handling when using LAMMPS as a library`_ to capture errors @@ -19,7 +20,7 @@ explains how to do this for building both with CMake and make. .. _cxx11: C++11 standard compliance ------------------------------------------- +------------------------- A C++11 standard compatible compiler is a requirement for compiling LAMMPS. LAMMPS version 3 March 2020 is the last version compatible with the previous @@ -31,12 +32,16 @@ flags to enable C++11 compliance. Example for GNU c++ 4.8.x: CCFLAGS = -g -O3 -std=c++11 +Individual packages may require compliance with a later C++ standard +like C++14 or C++17. These requirements will be documented with the +:doc:`individual packages `. + ---------- .. _fft: FFT library ---------------------- +----------- When the KSPACE package is included in a LAMMPS build, the :doc:`kspace_style pppm ` command performs 3d FFTs which @@ -341,8 +346,8 @@ in whichever ``lib/gpu/Makefile`` is used must be the same as above. .. _graphics: -Output of JPG, PNG, and movie files --------------------------------------------------- +Output of JPEG, PNG, and movie files +------------------------------------ The :doc:`dump image ` command has options to output JPEG or PNG image files. Likewise, the :doc:`dump movie ` command @@ -356,9 +361,9 @@ requires the following settings: .. code-block:: bash -D WITH_JPEG=value # yes or no - # default = yes if CMake finds JPEG files, else no + # default = yes if CMake finds JPEG development files, else no -D WITH_PNG=value # yes or no - # default = yes if CMake finds PNG and ZLIB files, else no + # default = yes if CMake finds PNG and ZLIB development files, else no -D WITH_FFMPEG=value # yes or no # default = yes if CMake can find ffmpeg, else no @@ -446,12 +451,56 @@ during a run. available using a compression library instead, which is what the :ref:`COMPRESS package ` enables. +-------------------------------------------------- + +.. _libcurl: + +Support for downloading files +----------------------------- + +The :doc:`geturl command ` command uses the `the libcurl library +`_ to download files. This requires that +LAMMPS is compiled accordingly which needs the following settings: + +.. tabs:: + + .. tab:: CMake build + + .. code-block:: bash + + -D WITH_CURL=value # yes or no + # default = yes if CMake finds CURL development files, else no + + Usually these settings are all that is needed. If CMake cannot + find the graphics header, library, executable files, you can set + these variables: + + .. code-block:: bash + + -D CURL_INCLUDE_DIR=path # path to folder which contains curl.h header file + -D CURL_LIBRARY=path # path to libcurls.a (.so) file + + .. tab:: Traditional make + + .. code-block:: make + + LMP_INC = -DLAMMPS_CURL + + CURL_INC = -I/usr/local/include # path to curl folder with curl.h + CURL_PATH = -L/usr/lib # paths to libcurl.a(.so) if make cannot find it + CURL_LIB = -lcurl # library names + + As with CMake, you do not need to set ``CURL_INC`` or ``CURL_PATH``, + if make can find the libcurl header and library files in their + default system locations. You must specify ``CURL_LIB`` with a + paths or linker flags to link to libcurl. + ---------- .. _align: Memory allocation alignment ---------------------------------------- +--------------------------- This setting enables the use of the "posix_memalign()" call instead of "malloc()" when LAMMPS allocates large chunks of memory. Vector diff --git a/doc/src/Commands_all.rst b/doc/src/Commands_all.rst index 4a035f5b41..cb31369501 100644 --- a/doc/src/Commands_all.rst +++ b/doc/src/Commands_all.rst @@ -54,6 +54,7 @@ table above. * :doc:`echo ` * :doc:`fix ` * :doc:`fix_modify ` + * :doc:`geturl ` * :doc:`group ` * :doc:`if ` * :doc:`improper_coeff ` diff --git a/doc/src/commands_list.rst b/doc/src/commands_list.rst index cea237f14e..b297b6dbf5 100644 --- a/doc/src/commands_list.rst +++ b/doc/src/commands_list.rst @@ -45,6 +45,7 @@ Commands fix fix_modify fitpod_command + geturl group group2ndx hyper diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index 5406c3ac79..f6db58ecd9 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -1298,6 +1298,7 @@ Gershgorin getrusage getter gettimeofday +geturl gewald Gezelter Gflop @@ -1492,6 +1493,8 @@ hplanck Hs hstyle html +http +https hTST https hu @@ -3349,6 +3352,7 @@ Schunk Schuring Schwen Sci +scp screenshot screenshots Scripps @@ -3389,6 +3393,7 @@ setvel sevenbody sfftw sfree +sftp Sg sgcmc Shan @@ -3903,6 +3908,7 @@ upenn upto Urbakh Urbana +url UreyBradley Usabiaga usec From fe9c9cc77d2b76d0044dfb74db5206d4f1ba84cf Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 7 Aug 2024 09:38:10 -0400 Subject: [PATCH 186/499] fix highlighting bug and add geturl --- tools/lammps-gui/highlighter.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/tools/lammps-gui/highlighter.cpp b/tools/lammps-gui/highlighter.cpp index d6c1102285..3f79c7a73e 100644 --- a/tools/lammps-gui/highlighter.cpp +++ b/tools/lammps-gui/highlighter.cpp @@ -23,7 +23,7 @@ Highlighter::Highlighter(QTextDocument *parent) : "thermo|print|thermo_style|" "timer|pair_write|bond_write|angle_write|dihedral_write)\\s+(\\S+)")), isOutput2(QStringLiteral("^\\s*(write_dump|shell|thermo_modify)\\s+(\\S+)\\s+(\\S+)")), - isRead(QStringLiteral("^\\s*(include|read_restart|read_data|read_dump|molecule)")), + isRead(QStringLiteral("^\\s*(include|read_restart|read_data|read_dump|molecule|geturl)\\s+(\\S+)")), isStyle(QStringLiteral("^\\s*(fix|compute|dump)\\s+(\\S+)\\s+(\\S+)\\s+(\\S+)")), isForce(QStringLiteral( "^\\s*(pair_style|bond_style|angle_style|dihedral_style|improper_style|kspace_style|pair_" From 85f322e4f2d142b736823b436b0a782891a6ca1f Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 7 Aug 2024 10:27:19 -0400 Subject: [PATCH 187/499] add introspection support for -DLAMMPS_CURL --- src/info.cpp | 11 +++++++++++ src/info.h | 3 ++- 2 files changed, 13 insertions(+), 1 deletion(-) diff --git a/src/info.cpp b/src/info.cpp index 43409fca67..6c0607f0fb 100644 --- a/src/info.cpp +++ b/src/info.cpp @@ -296,6 +296,7 @@ void Info::command(int narg, char **arg) if (has_png_support()) fputs("-DLAMMPS_PNG\n",out); if (has_jpeg_support()) fputs("-DLAMMPS_JPEG\n",out); if (has_ffmpeg_support()) fputs("-DLAMMPS_FFMPEG\n",out); + if (has_curl_support()) fputs("-DLAMMPS_CURL\n",out); if (has_fft_single_support()) fputs("-DFFT_SINGLE\n",out); #if defined(LAMMPS_BIGBIG) @@ -857,6 +858,8 @@ bool Info::is_available(const char *category, const char *name) return has_jpeg_support(); } else if (strcmp(name,"ffmpeg") == 0) { return has_ffmpeg_support(); + } else if (strcmp(name,"curl") == 0) { + return has_curl_support(); } else if (strcmp(name,"fft_single") == 0) { return has_fft_single_support(); } else if (strcmp(name,"exceptions") == 0) { @@ -1077,6 +1080,14 @@ bool Info::has_ffmpeg_support() { #endif } +bool Info::has_curl_support() { +#ifdef LAMMPS_CURL + return true; +#else + return false; +#endif +} + bool Info::has_fft_single_support() { #ifdef FFT_SINGLE return true; diff --git a/src/info.h b/src/info.h index 8fd725abf6..12c19eb877 100644 --- a/src/info.h +++ b/src/info.h @@ -28,7 +28,7 @@ namespace LAMMPS_NS { class Info : public Command { public: - Info(class LAMMPS *lmp) : Command(lmp){}; + Info(class LAMMPS *lmp) : Command(lmp) {}; void command(int, char **) override; bool is_active(const char *, const char *); @@ -42,6 +42,7 @@ class Info : public Command { static bool has_png_support(); static bool has_jpeg_support(); static bool has_ffmpeg_support(); + static bool has_curl_support(); static bool has_fft_single_support(); static bool has_exceptions(); static bool has_package(const std::string &); From 937c17f3b88a775857cec269f8d3c9faf9e94227 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 7 Aug 2024 10:27:48 -0400 Subject: [PATCH 188/499] add tests for geturl command --- unittest/commands/test_simple_commands.cpp | 51 ++++++++++++++++++++-- 1 file changed, 48 insertions(+), 3 deletions(-) diff --git a/unittest/commands/test_simple_commands.cpp b/unittest/commands/test_simple_commands.cpp index 79ea1c71ce..d3fef447ac 100644 --- a/unittest/commands/test_simple_commands.cpp +++ b/unittest/commands/test_simple_commands.cpp @@ -19,6 +19,7 @@ #include "info.h" #include "input.h" #include "output.h" +#include "platform.h" #include "update.h" #include "utils.h" #include "variable.h" @@ -214,9 +215,9 @@ TEST_F(SimpleCommandsTest, Quit) TEST_FAILURE(".*ERROR: Expected integer .*", command("quit xxx");); // the following tests must be skipped with OpenMPI or MPICH 4.1 and later due to using threads - if (platform::mpi_vendor() == "Open MPI") GTEST_SKIP(); + if (platform::mpi_vendor() == "Open MPI") GTEST_SKIP() << "OpenMPI"; #if defined(MPICH_NUMVERSION) - if (MPICH_NUMVERSION >= 40100000) GTEST_SKIP(); + if (MPICH_NUMVERSION >= 40100000) GTEST_SKIP() << "MPICH with threads"; #endif ASSERT_EXIT(command("quit"), ExitedWithCode(0), ""); ASSERT_EXIT(command("quit 9"), ExitedWithCode(9), ""); @@ -412,7 +413,7 @@ TEST_F(SimpleCommandsTest, Plugin) { const char *bindir = getenv("LAMMPS_PLUGIN_BIN_DIR"); const char *config = getenv("CMAKE_CONFIG_TYPE"); - if (!bindir) GTEST_SKIP(); + if (!bindir) GTEST_SKIP() << "LAMMPS_PLUGIN_BIN_DIR not set"; std::string loadfmt = platform::path_join("plugin load ", bindir); if (config) loadfmt = platform::path_join(loadfmt, config); loadfmt = platform::path_join(loadfmt, "{}plugin.so"); @@ -556,6 +557,50 @@ TEST_F(SimpleCommandsTest, CiteMe) // no new citation. no CITE-CITE-CITE- lines ASSERT_THAT(text, Not(ContainsRegex(".*CITE-CITE-CITE-CITE.*"))); } + +TEST_F(SimpleCommandsTest, Geturl) +{ + if (!LAMMPS::is_installed_pkg("EXTRA-COMMAND")) GTEST_SKIP(); + platform::unlink("index.html"); + platform::unlink("myindex.html"); + if (Info::has_curl_support()) { + BEGIN_CAPTURE_OUTPUT(); + command("geturl https://www.lammps.org/index.html"); + command("geturl https://www.lammps.org/index.html output myindex.html"); + END_CAPTURE_OUTPUT(); + EXPECT_TRUE(platform::file_is_readable("index.html")); + EXPECT_TRUE(platform::file_is_readable("myindex.html")); + FILE *fp = fopen("index.html", "wb"); + fputs("just testing\n", fp); + fclose(fp); + BEGIN_CAPTURE_OUTPUT(); + command("geturl https://www.lammps.org/index.html overwrite no"); + END_CAPTURE_OUTPUT(); + char checkme[20]; + fp = fopen("index.html", "rb"); + fgets(checkme, 19, fp); + fclose(fp); + EXPECT_EQ(strcmp(checkme, "just testing\n"), 0); + BEGIN_CAPTURE_OUTPUT(); + command("geturl https://www.lammps.org/index.html overwrite yes"); + END_CAPTURE_OUTPUT(); + fp = fopen("index.html", "rb"); + fgets(checkme, 19, fp); + fclose(fp); + EXPECT_NE(strcmp(checkme, "just testing\n"), 0); + TEST_FAILURE(".*ERROR: Illegal geturl command: missing argument.*", command("geturl ");); + TEST_FAILURE(".*ERROR: URL 'dummy' is not a supported URL.*", command("geturl dummy");); + TEST_FAILURE(".*ERROR on proc 0: Download of xxx.txt failed with: " + "HTTP response code said error 404.*", + command("geturl https://www.lammps.org/xxx.txt");); + } else { + TEST_FAILURE(".*ERROR: LAMMPS has not been compiled with libcurl support*", + command("geturl https:://www.lammps.org/index.html");); + } + platform::unlink("index.html"); + platform::unlink("myindex.html"); +} + } // namespace LAMMPS_NS int main(int argc, char **argv) From f197ce31650f6b68098a967b6be0b37c510cb2d9 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 7 Aug 2024 10:37:20 -0400 Subject: [PATCH 189/499] expose new introspection to library interfaces for consistency --- examples/COUPLE/plugin/liblammpsplugin.c | 1 + examples/COUPLE/plugin/liblammpsplugin.h | 1 + fortran/lammps.f90 | 15 +++++++++++++++ python/lammps/core.py | 15 +++++++++++++++ src/library.cpp | 17 +++++++++++++++++ src/library.h | 1 + tools/swig/lammps.i | 2 ++ 7 files changed, 52 insertions(+) diff --git a/examples/COUPLE/plugin/liblammpsplugin.c b/examples/COUPLE/plugin/liblammpsplugin.c index 7df23c5b67..5d27a0a64b 100644 --- a/examples/COUPLE/plugin/liblammpsplugin.c +++ b/examples/COUPLE/plugin/liblammpsplugin.c @@ -150,6 +150,7 @@ liblammpsplugin_t *liblammpsplugin_load(const char *lib) ADDSYM(config_has_png_support); ADDSYM(config_has_jpeg_support); ADDSYM(config_has_ffmpeg_support); + ADDSYM(config_has_curl_support); ADDSYM(config_has_exceptions); ADDSYM(config_has_package); diff --git a/examples/COUPLE/plugin/liblammpsplugin.h b/examples/COUPLE/plugin/liblammpsplugin.h index 9f53e4749b..556718816c 100644 --- a/examples/COUPLE/plugin/liblammpsplugin.h +++ b/examples/COUPLE/plugin/liblammpsplugin.h @@ -203,6 +203,7 @@ struct _liblammpsplugin { int (*config_has_png_support)(); int (*config_has_jpeg_support)(); int (*config_has_ffmpeg_support)(); + int (*config_has_curl_support)(); int (*config_has_exceptions)(); int (*config_has_package)(const char *); diff --git a/fortran/lammps.f90 b/fortran/lammps.f90 index a70a7e8af4..1617891b92 100644 --- a/fortran/lammps.f90 +++ b/fortran/lammps.f90 @@ -196,6 +196,7 @@ MODULE LIBLAMMPS PROCEDURE, NOPASS :: config_has_jpeg_support => lmp_config_has_jpeg_support PROCEDURE, NOPASS :: config_has_ffmpeg_support & => lmp_config_has_ffmpeg_support + PROCEDURE, NOPASS :: config_has_curl_support => lmp_config_has_curl_support PROCEDURE, NOPASS :: config_has_exceptions => lmp_config_has_exceptions PROCEDURE, NOPASS :: config_has_package => lmp_config_has_package PROCEDURE, NOPASS :: config_package_count => lammps_config_package_count @@ -793,6 +794,12 @@ MODULE LIBLAMMPS INTEGER(c_int) :: lammps_config_has_ffmpeg_support END FUNCTION lammps_config_has_ffmpeg_support + FUNCTION lammps_config_has_curl_support() BIND(C) + IMPORT :: c_int + IMPLICIT NONE + INTEGER(c_int) :: lammps_config_has_curl_support + END FUNCTION lammps_config_has_curl_support + FUNCTION lammps_config_has_exceptions() BIND(C) IMPORT :: c_int IMPLICIT NONE @@ -2881,6 +2888,14 @@ CONTAINS lmp_config_has_ffmpeg_support = (has_ffmpeg_support /= 0_c_int) END FUNCTION lmp_config_has_ffmpeg_support + ! equivalent function to lammps_config_has_curl_support + LOGICAL FUNCTION lmp_config_has_curl_support() + INTEGER(c_int) :: has_curl_support + + has_curl_support = lammps_config_has_curl_support() + lmp_config_has_curl_support = (has_curl_support /= 0_c_int) + END FUNCTION lmp_config_has_curl_support + ! equivalent function to lammps_config_has_exceptions LOGICAL FUNCTION lmp_config_has_exceptions() INTEGER(c_int) :: has_exceptions diff --git a/python/lammps/core.py b/python/lammps/core.py index 42e8652fef..9080dd9c56 100644 --- a/python/lammps/core.py +++ b/python/lammps/core.py @@ -1969,6 +1969,21 @@ class lammps(object): # ------------------------------------------------------------------------- + @property + def has_curl_support(self): + """ Report whether the LAMMPS shared library was compiled with support + for downloading files through libcurl. + + This is a wrapper around the :cpp:func:`lammps_config_has_curl_support` + function of the library interface. + + :return: state of CURL support + :rtype: bool + """ + return self.lib.lammps_config_has_curl_support() != 0 + + # ------------------------------------------------------------------------- + def has_package(self, name): """ Report if the named package has been enabled in the LAMMPS shared library. diff --git a/src/library.cpp b/src/library.cpp index b7a2113de8..549a015767 100644 --- a/src/library.cpp +++ b/src/library.cpp @@ -5877,6 +5877,23 @@ int lammps_config_has_ffmpeg_support() { /* ---------------------------------------------------------------------- */ +/** Check if the LAMMPS library supports downloading files via libcurl + +\verbatim embed:rst +The LAMMPS :doc:`geturl command ` supports downloading files +through using `the libcurl library `_. +This function checks whether this feature was :ref:`enabled at compile +time ` and LAMMPS linked to the libcurl library. +\endverbatim + * + * \return 1 if yes, otherwise 0 + */ +int lammps_config_has_curl_support() { + return Info::has_curl_support() ? 1 : 0; +} + +/* ---------------------------------------------------------------------- */ + /** Check whether LAMMPS errors will throw C++ exceptions. * \verbatim embed:rst diff --git a/src/library.h b/src/library.h index 38ecffb772..ff16aaa088 100644 --- a/src/library.h +++ b/src/library.h @@ -243,6 +243,7 @@ int lammps_config_has_gzip_support(); int lammps_config_has_png_support(); int lammps_config_has_jpeg_support(); int lammps_config_has_ffmpeg_support(); +int lammps_config_has_curl_support(); int lammps_config_has_exceptions(); int lammps_config_has_package(const char *); diff --git a/tools/swig/lammps.i b/tools/swig/lammps.i index 2207a72e36..9bef047da4 100644 --- a/tools/swig/lammps.i +++ b/tools/swig/lammps.i @@ -171,6 +171,7 @@ extern int lammps_config_has_gzip_support(); extern int lammps_config_has_png_support(); extern int lammps_config_has_jpeg_support(); extern int lammps_config_has_ffmpeg_support(); +extern int lammps_config_has_curl_support(); extern int lammps_config_has_exceptions(); extern int lammps_config_has_package(const char *); extern int lammps_config_package_count(); @@ -359,6 +360,7 @@ extern int lammps_config_has_gzip_support(); extern int lammps_config_has_png_support(); extern int lammps_config_has_jpeg_support(); extern int lammps_config_has_ffmpeg_support(); +extern int lammps_config_has_curl_support(); extern int lammps_config_has_exceptions(); extern int lammps_config_has_package(const char *); extern int lammps_config_package_count(); From c47a32206ba7c01fca6a8e2b79631036515a0a5e Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 7 Aug 2024 10:47:58 -0400 Subject: [PATCH 190/499] add versionadded tags --- doc/src/Build_settings.rst | 2 ++ doc/src/geturl.rst | 2 ++ src/library.cpp | 3 +++ 3 files changed, 7 insertions(+) diff --git a/doc/src/Build_settings.rst b/doc/src/Build_settings.rst index cefadc183e..2abe6c4678 100644 --- a/doc/src/Build_settings.rst +++ b/doc/src/Build_settings.rst @@ -458,6 +458,8 @@ during a run. Support for downloading files ----------------------------- +.. versionadded:: TBD + The :doc:`geturl command ` command uses the `the libcurl library `_ to download files. This requires that LAMMPS is compiled accordingly which needs the following settings: diff --git a/doc/src/geturl.rst b/doc/src/geturl.rst index e75e5cd1bf..5d033c43a3 100644 --- a/doc/src/geturl.rst +++ b/doc/src/geturl.rst @@ -31,6 +31,8 @@ Examples Description """"""""""" +.. versionadded:: TBD + Download a file from an URL to the local disk. This is implemented with the `libcurl library `_ which supports a large variety of protocols including "http", "https", "ftp", "scp", diff --git a/src/library.cpp b/src/library.cpp index 549a015767..9f77dad1c2 100644 --- a/src/library.cpp +++ b/src/library.cpp @@ -5880,6 +5880,9 @@ int lammps_config_has_ffmpeg_support() { /** Check if the LAMMPS library supports downloading files via libcurl \verbatim embed:rst + +.. versionadded::TBD + The LAMMPS :doc:`geturl command ` supports downloading files through using `the libcurl library `_. This function checks whether this feature was :ref:`enabled at compile From a8bb296a17c71b9b68d2356d88ed2e6fc921c49a Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 7 Aug 2024 11:15:13 -0400 Subject: [PATCH 191/499] switch to verbose mode to debug GitHub runner. --- unittest/commands/test_simple_commands.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/unittest/commands/test_simple_commands.cpp b/unittest/commands/test_simple_commands.cpp index d3fef447ac..e8a1aab23f 100644 --- a/unittest/commands/test_simple_commands.cpp +++ b/unittest/commands/test_simple_commands.cpp @@ -36,7 +36,7 @@ #include // whether to print verbose output (i.e. not capturing LAMMPS screen output). -bool verbose = false; +bool verbose = true; namespace LAMMPS_NS { using ::testing::ContainsRegex; From cdab8d09ad85a85bec7e435261fff486002814c6 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 7 Aug 2024 12:12:45 -0400 Subject: [PATCH 192/499] need to update LAMMPS help message, too --- src/lammps.cpp | 1 + 1 file changed, 1 insertion(+) diff --git a/src/lammps.cpp b/src/lammps.cpp index 8e81f785de..7e73fd17f5 100644 --- a/src/lammps.cpp +++ b/src/lammps.cpp @@ -1454,6 +1454,7 @@ void LAMMPS::print_config(FILE *fp) if (Info::has_png_support()) fputs("-DLAMMPS_PNG\n",fp); if (Info::has_jpeg_support()) fputs("-DLAMMPS_JPEG\n",fp); if (Info::has_ffmpeg_support()) fputs("-DLAMMPS_FFMPEG\n",fp); + if (Info::has_curl_support()) fputs("-DLAMMPS_CURL\n",fp); if (Info::has_fft_single_support()) fputs("-DFFT_SINGLE\n",fp); #if defined(LAMMPS_BIGBIG) fputs("-DLAMMPS_BIGBIG\n",fp); From c8ba358f67183a7e6ad1c7bb72f306e642b658c4 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 7 Aug 2024 12:20:35 -0400 Subject: [PATCH 193/499] more debugging github runner for macos --- unittest/commands/test_simple_commands.cpp | 1 + 1 file changed, 1 insertion(+) diff --git a/unittest/commands/test_simple_commands.cpp b/unittest/commands/test_simple_commands.cpp index e8a1aab23f..017d7ee870 100644 --- a/unittest/commands/test_simple_commands.cpp +++ b/unittest/commands/test_simple_commands.cpp @@ -565,6 +565,7 @@ TEST_F(SimpleCommandsTest, Geturl) platform::unlink("myindex.html"); if (Info::has_curl_support()) { BEGIN_CAPTURE_OUTPUT(); + command("shell curl -v -o myindex.html https://www.lammps.org/index.html"); command("geturl https://www.lammps.org/index.html"); command("geturl https://www.lammps.org/index.html output myindex.html"); END_CAPTURE_OUTPUT(); From af6805198141e22fa792676d95d3ddf9c64ee4b0 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 7 Aug 2024 12:41:32 -0400 Subject: [PATCH 194/499] switch libcur to verbose output --- src/EXTRA-COMMAND/geturl.cpp | 1 + 1 file changed, 1 insertion(+) diff --git a/src/EXTRA-COMMAND/geturl.cpp b/src/EXTRA-COMMAND/geturl.cpp index df46d0b723..3350b18455 100644 --- a/src/EXTRA-COMMAND/geturl.cpp +++ b/src/EXTRA-COMMAND/geturl.cpp @@ -91,6 +91,7 @@ void GetURL::command(int narg, char **arg) curl_easy_setopt(curl, CURLOPT_WRITEDATA, (void *) out); curl_easy_setopt(curl, CURLOPT_FILETIME, 1L); curl_easy_setopt(curl, CURLOPT_FAILONERROR, 1L); + curl_easy_setopt(curl, CURLOPT_VERBOSE, 1L); if (!verify) { curl_easy_setopt(curl, CURLOPT_SSL_VERIFYPEER, 0L); From 69294ef3439774ea581a0c5028c610576f61da5b Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 7 Aug 2024 13:08:35 -0400 Subject: [PATCH 195/499] add "verbose" option for debugging which will divert libcurl logging to the screen --- src/EXTRA-COMMAND/geturl.cpp | 11 +++++++++-- unittest/commands/test_simple_commands.cpp | 3 +-- 2 files changed, 10 insertions(+), 4 deletions(-) diff --git a/src/EXTRA-COMMAND/geturl.cpp b/src/EXTRA-COMMAND/geturl.cpp index 3350b18455..106abb19d4 100644 --- a/src/EXTRA-COMMAND/geturl.cpp +++ b/src/EXTRA-COMMAND/geturl.cpp @@ -36,6 +36,7 @@ void GetURL::command(int narg, char **arg) if (narg < 1) utils::missing_cmd_args(FLERR, "geturl", error); int verify = 1; int overwrite = 1; + int verbose = 0; // process arguments @@ -63,6 +64,10 @@ void GetURL::command(int narg, char **arg) if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "geturl verify", error); verify = utils::logical(FLERR, arg[iarg + 1], false, lmp); ++iarg; + } else if (strcmp(arg[iarg], "verbose") == 0) { + if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "geturl verbose", error); + verbose = utils::logical(FLERR, arg[iarg + 1], false, lmp); + ++iarg; } else { error->all(FLERR, "Unknown geturl keyword: {}", arg[iarg]); } @@ -91,8 +96,10 @@ void GetURL::command(int narg, char **arg) curl_easy_setopt(curl, CURLOPT_WRITEDATA, (void *) out); curl_easy_setopt(curl, CURLOPT_FILETIME, 1L); curl_easy_setopt(curl, CURLOPT_FAILONERROR, 1L); - curl_easy_setopt(curl, CURLOPT_VERBOSE, 1L); - + if (verbose && screen) { + curl_easy_setopt(curl, CURLOPT_VERBOSE, 1L); + curl_easy_setopt(curl, CURLOPT_STDERR, (void *) screen); + } if (!verify) { curl_easy_setopt(curl, CURLOPT_SSL_VERIFYPEER, 0L); curl_easy_setopt(curl, CURLOPT_SSL_VERIFYHOST, 0L); diff --git a/unittest/commands/test_simple_commands.cpp b/unittest/commands/test_simple_commands.cpp index 017d7ee870..d3fef447ac 100644 --- a/unittest/commands/test_simple_commands.cpp +++ b/unittest/commands/test_simple_commands.cpp @@ -36,7 +36,7 @@ #include // whether to print verbose output (i.e. not capturing LAMMPS screen output). -bool verbose = true; +bool verbose = false; namespace LAMMPS_NS { using ::testing::ContainsRegex; @@ -565,7 +565,6 @@ TEST_F(SimpleCommandsTest, Geturl) platform::unlink("myindex.html"); if (Info::has_curl_support()) { BEGIN_CAPTURE_OUTPUT(); - command("shell curl -v -o myindex.html https://www.lammps.org/index.html"); command("geturl https://www.lammps.org/index.html"); command("geturl https://www.lammps.org/index.html output myindex.html"); END_CAPTURE_OUTPUT(); From 7f8bcbd93a98e7e43b33c3aade9d1a65ffc14474 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 7 Aug 2024 14:01:23 -0400 Subject: [PATCH 196/499] document "verbose" keyword to "geturl" --- doc/src/geturl.rst | 10 +++++++++- 1 file changed, 9 insertions(+), 1 deletion(-) diff --git a/doc/src/geturl.rst b/doc/src/geturl.rst index 5d033c43a3..4087bf5828 100644 --- a/doc/src/geturl.rst +++ b/doc/src/geturl.rst @@ -12,13 +12,14 @@ Syntax * url = URL of the file to download * zero or more keyword argument pairs may be provided -* keyword = *output* or *verify* or *overwrite* +* keyword = *output* or *verify* or *overwrite* or *verbose* .. parsed-literal:: *output* filename = write to *filename* instead of inferring the name from the URL *verify* yes/no = verify SSL certificate and hostname if *yes*, do not if *no* *overwrite* yes/no = if *yes* overwrite the output file in case it exists, do not if *no* + *verbose* yes/no = if *yes* write verbose debug output from libcurl to screen, do not if *no* Examples """""""" @@ -50,6 +51,13 @@ The *overwrite* keyword determines whether a file should be overwritten if it already exists. If the argument is *no*, then the download will be skipped if the file exists. +The *verbose* keyword determines whether a detailed protocol of the steps +performed by libcurl is written to the screen. Using the argument *yes* +can be used to debug connection issues when the *geturl* command does not +behave as expected. If the argument is *no*, geturl will operate silently +and only report the error status number provided by libcurl, in case of a +failure. + ---------- Restrictions From 323ecdd8919949c76d66461a0eec951585f3c491 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 7 Aug 2024 15:52:57 -0400 Subject: [PATCH 197/499] add confirmation dialog with warning when trying to inspect a large restart --- tools/lammps-gui/lammpsgui.cpp | 30 ++++++++++++++++++++++++++++-- 1 file changed, 28 insertions(+), 2 deletions(-) diff --git a/tools/lammps-gui/lammpsgui.cpp b/tools/lammps-gui/lammpsgui.cpp index 686af1315f..915796b1fe 100644 --- a/tools/lammps-gui/lammpsgui.cpp +++ b/tools/lammps-gui/lammpsgui.cpp @@ -679,6 +679,33 @@ void LammpsGui::view_file(const QString &fileName) void LammpsGui::inspect_file(const QString &fileName) { QFile file(fileName); + auto shortName = QFileInfo(fileName).fileName(); + + if (file.size() > 262144000L) { + QMessageBox msg; + msg.setWindowTitle(" Warning: Large Restart File "); + msg.setWindowIcon(windowIcon()); + msg.setText(QString("
The restart file ") + shortName + " is large
"); + QString details = "Inspecting the restart file %1 with LAMMPS-GUI may need an additional " + "%2 GB of free RAM (or more) to proceed"; + msg.setDetailedText(details.arg(shortName).arg(file.size() / 134217728.0)); + msg.setInformativeText("Do you want to continue?"); + msg.setIcon(QMessageBox::Question); + msg.setStandardButtons(QMessageBox::Yes | QMessageBox::No); + msg.setDefaultButton(QMessageBox::No); + msg.setEscapeButton(QMessageBox::No); + int rv = msg.exec(); + switch (rv) { + case QMessageBox::No: + return; + break; + case QMessageBox::Yes: // fallthrough + default: + // do nothing + break; + } + } + if (!file.open(QIODevice::ReadOnly)) { QMessageBox::warning(this, "Warning", "Cannot open file " + fileName + ": " + file.errorString() + ".\n"); @@ -707,8 +734,7 @@ void LammpsGui::inspect_file(const QString &fileName) auto infolog = QString("%1.info.log").arg(fileName); QFile dumpinfo(infolog); if (dumpinfo.open(QIODevice::WriteOnly)) { - auto shortName = QFileInfo(fileName).fileName(); - auto infodata = QString("%1.tmp.data").arg(fileName); + auto infodata = QString("%1.tmp.data").arg(fileName); dumpinfo.write(info.c_str(), info.size()); dumpinfo.close(); auto *infoviewer = From 6544861bd349c410020d3ef543601e3798531d9e Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 7 Aug 2024 16:01:02 -0400 Subject: [PATCH 198/499] document large restart file warning --- doc/src/Howto_lammps_gui.rst | 8 ++++++++ 1 file changed, 8 insertions(+) diff --git a/doc/src/Howto_lammps_gui.rst b/doc/src/Howto_lammps_gui.rst index b926fdb67f..dc7d02425e 100644 --- a/doc/src/Howto_lammps_gui.rst +++ b/doc/src/Howto_lammps_gui.rst @@ -561,6 +561,14 @@ generated with a :doc:`write_data command `. The third window is a :ref:`Snapshot Image Viewer ` containing a visualization of the system in the restart. +If the restart file is larger than 250 MBytes, a dialog will ask +for confirmation before continuing, since large restart files +may require large amounts of RAM since the entire system must +be read into RAM. Thus restart file for large simulations that +have been run on an HPC cluster may overload a laptop or local +workstation. The ``Show Details...`` button will display a rough +estimate of the additional memory required. + Menu ---- From 6bc0cae2d4d84f6d48198cb2e34b3dc1db3c5349 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 7 Aug 2024 16:04:26 -0400 Subject: [PATCH 199/499] fix up fix colvars docs --- doc/src/fix_colvars.rst | 20 ++++++++++++-------- doc/utils/sphinx-config/false_positives.txt | 1 + 2 files changed, 13 insertions(+), 8 deletions(-) diff --git a/doc/src/fix_colvars.rst b/doc/src/fix_colvars.rst index 936fdaa83b..f62ae0e85a 100644 --- a/doc/src/fix_colvars.rst +++ b/doc/src/fix_colvars.rst @@ -69,10 +69,11 @@ source tree. ---------- The only required argument to the fix is the name of the Colvars -configuration file. The contents of this file are independent from the MD -engine in which the Colvars library has been integrated, save for the units -that are specific to each engine. In LAMMPS, the units used by Colvars are -consistent with those specificed by the :doc:`units ` command. +configuration file. The contents of this file are independent from the +MD engine in which the Colvars library has been integrated, save for the +units that are specific to each engine. In LAMMPS, the units used by +Colvars are consistent with those specified by the :doc:`units ` +command. .. versionadded:: Colvars_2023-06-04 The special value "*none*" (lowercase) initializes an empty Colvars module, which @@ -153,6 +154,8 @@ For this reason, the "output" keyword is required for fix colvars. Controlling Colvars via `fix_modify` """""""""""""""""""""""""""""""""""" +.. versionadded:: Colvars_2023-06-04 + The :doc:`fix_modify ` command may be used on "fix colvars" in either one of two ways: @@ -177,10 +180,9 @@ either one of two ways: fix_modify Colvars output equil2 -(2) .. versionadded:: Colvars_2023-06-04 Call one of the scripting - functions provided by the Colvars module itself (a full list is available - in the Colvars doc). The arguments to these functions are provided as - strings and passed to Colvars. +(2) Call one of the scripting functions provided by the Colvars module + itself (a full list is available in the Colvars doc). The arguments + to these functions are provided as strings and passed to Colvars. LAMMPS variables referenced by their string representation "${variable}" will be expanded immediately. Note also that this @@ -229,7 +231,9 @@ Related commands ---------- .. _Fiorin: + **(Fiorin)** Fiorin, Klein, Henin, Mol. Phys. 111, 3345 (2013) https://doi.org/10.1080/00268976.2013.813594 .. _Colvars_LAMMPS_doc: + https://colvars.github.io/colvars-refman-lammps/colvars-refman-lammps.html diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index 5406c3ac79..7c43216a9a 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -2903,6 +2903,7 @@ plumedfile pmb pmcmoves pme +pmf Pmolrotate Pmoltrans pN From 03bc0768cd3187bbeaa804de2cb794f8beae9fac Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 7 Aug 2024 17:30:55 -0400 Subject: [PATCH 200/499] try to free resources allocated by inspecting restart files --- tools/lammps-gui/TODO.md | 1 - tools/lammps-gui/lammpsgui.cpp | 40 ++++++++++++++++++++++++++++++++++ tools/lammps-gui/lammpsgui.h | 9 ++++++++ 3 files changed, 49 insertions(+), 1 deletion(-) diff --git a/tools/lammps-gui/TODO.md b/tools/lammps-gui/TODO.md index 40788f0e8e..9485368374 100644 --- a/tools/lammps-gui/TODO.md +++ b/tools/lammps-gui/TODO.md @@ -6,7 +6,6 @@ LAMMPS-GUI TODO list: - figure out stacking order of frames and whether it can be more flexible - figure out how to avoid corrupted cached thermo data while reading it. - implement a timed "Auto-Save" feature that saves after some idle time. set timeout in Editor preferences. -- bundle or download? LAMMPS tutorial input files - add a "Colors" menu to the image viewer to adjust color settings for the current image (unlike the defaults in the perferences). Support color by property (e.g. scan computes or fixes with per-atom data), define colormaps etc. diff --git a/tools/lammps-gui/lammpsgui.cpp b/tools/lammps-gui/lammpsgui.cpp index 915796b1fe..0be49a58be 100644 --- a/tools/lammps-gui/lammpsgui.cpp +++ b/tools/lammps-gui/lammpsgui.cpp @@ -87,6 +87,7 @@ LammpsGui::LammpsGui(QWidget *parent, const char *filename) : current_dir = QDir(".").absolutePath(); // use $HOME if we get dropped to "/" like on macOS if (current_dir == "/") current_dir = QDir::homePath(); + inspectList.clear(); #define stringify(x) myxstr(x) #define myxstr(x) #x @@ -585,6 +586,7 @@ void LammpsGui::update_variables() // open file and switch CWD to path of file void LammpsGui::open_file(const QString &fileName) { + purge_inspect_list(); if (ui->textEdit->document()->isModified()) { QMessageBox msg; msg.setWindowTitle("Unsaved Changes"); @@ -675,12 +677,44 @@ void LammpsGui::view_file(const QString &fileName) } } +void LammpsGui::purge_inspect_list() +{ + for (auto item : inspectList) { + if (item->info) { + if (!item->info->isVisible()) { + delete item->info; + item->info = nullptr; + } + } + if (item->data) { + if (!item->data->isVisible()) { + delete item->data; + item->data = nullptr; + } + } + if (item->image) { + if (!item->image->isVisible()) { + delete item->image; + item->image = nullptr; + } + } + if (!item->image && !item->data && !item->info) inspectList.removeOne(item); + } +} + // read restart file into LAMMPS instance and launch image viewer void LammpsGui::inspect_file(const QString &fileName) { QFile file(fileName); auto shortName = QFileInfo(fileName).fileName(); + purge_inspect_list(); + auto ilist = new InspectData; + ilist->info = nullptr; + ilist->data = nullptr; + ilist->image = nullptr; + inspectList.append(ilist); + if (file.size() > 262144000L) { QMessageBox msg; msg.setWindowTitle(" Warning: Large Restart File "); @@ -724,6 +758,7 @@ void LammpsGui::inspect_file(const QString &fileName) // LAMMPS is not re-entrant, so we can only query LAMMPS when it is not running a simulation if (!lammps.is_running()) { + start_lammps(); lammps.command("clear"); lammps.command(QString("read_restart %1").arg(fileName).toLocal8Bit()); @@ -740,15 +775,18 @@ void LammpsGui::inspect_file(const QString &fileName) auto *infoviewer = new FileViewer(infolog, QString("LAMMPS-GUI: restart info for %1").arg(shortName)); infoviewer->show(); + ilist->info = infoviewer; dumpinfo.remove(); lammps.command(QString("write_data %1 pair ij noinit").arg(infodata).toLocal8Bit()); auto *dataviewer = new FileViewer(infodata, QString("LAMMPS-GUI: data file for %1").arg(shortName)); dataviewer->show(); + ilist->data = dataviewer; QFile(infodata).remove(); auto *inspect_image = new ImageViewer( fileName, &lammps, QString("LAMMPS-GUI: Image for %1").arg(shortName)); inspect_image->show(); + ilist->image = inspect_image; } } } @@ -782,6 +820,7 @@ void LammpsGui::write_file(const QString &fileName) void LammpsGui::save() { + purge_inspect_list(); QString fileName = current_file; // If we don't have a filename from before, get one. if (fileName.isEmpty()) fileName = QFileDialog::getSaveFileName(this, "Save"); @@ -1095,6 +1134,7 @@ void LammpsGui::do_run(bool use_buffer) return; } + purge_inspect_list(); autoSave(); if (!use_buffer && ui->textEdit->document()->isModified()) { QMessageBox msg; diff --git a/tools/lammps-gui/lammpsgui.h b/tools/lammps-gui/lammpsgui.h index 296ac89afe..b9f67d5609 100644 --- a/tools/lammps-gui/lammpsgui.h +++ b/tools/lammps-gui/lammpsgui.h @@ -48,6 +48,7 @@ class QLabel; class QPlainTextEdit; class QProgressBar; class QTimer; +class QWidget; class Highlighter; class StdCapture; @@ -78,6 +79,7 @@ protected: void run_done(); void setDocver(); void autoSave(); + void purge_inspect_list(); bool eventFilter(QObject *watched, QEvent *event) override; public slots: @@ -136,6 +138,13 @@ private: QLabel *lammpsstatus; QLabel *varwindow; + struct InspectData { + QWidget *info; + QWidget *data; + QWidget *image; + }; + QList inspectList; + QString current_file; QString current_dir; QList recent; From da26b69d8d8c1cc022358e67d0159c8ab75a94a4 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 7 Aug 2024 22:44:10 -0400 Subject: [PATCH 201/499] partial implementation of wizards to start tutorials --- tools/lammps-gui/icons/tutorial1-logo.png | Bin 0 -> 108009 bytes tools/lammps-gui/lammpsgui.cpp | 115 +++++++++++++++++++++- tools/lammps-gui/lammpsgui.h | 36 ++++--- tools/lammps-gui/lammpsgui.qrc | 1 + tools/lammps-gui/lammpsgui.ui | 31 +++++- 5 files changed, 163 insertions(+), 20 deletions(-) create mode 100644 tools/lammps-gui/icons/tutorial1-logo.png diff --git a/tools/lammps-gui/icons/tutorial1-logo.png b/tools/lammps-gui/icons/tutorial1-logo.png new file mode 100644 index 0000000000000000000000000000000000000000..20500fdbe397b45b8c32c399f1d4a8e2882cfb26 GIT binary patch literal 108009 zcmV)hK%>8jP)+&zK0004fX+uL$Nkc;* zaB^>EX>4Tx04R}tkvT{MQ4~ebOk9E_SeQb@Vv1;G8WpjOQ3!%Uh!GOCa2B&bW(+eE 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logupdater(nullptr), dirstatus(nullptr), progress(nullptr), - prefdialog(nullptr), lammpsstatus(nullptr), varwindow(nullptr), runner(nullptr), - is_running(false), run_counter(0) + prefdialog(nullptr), lammpsstatus(nullptr), varwindow(nullptr), wizard(nullptr), + runner(nullptr), is_running(false), run_counter(0) { // enforce using the plain ASCII C locale within the GUI. QLocale::setDefault(QLocale("C")); @@ -213,11 +216,13 @@ LammpsGui::LammpsGui(QWidget *parent, const char *filename) : connect(ui->actionStop_LAMMPS, &QAction::triggered, this, &LammpsGui::stop_run); connect(ui->actionSet_Variables, &QAction::triggered, this, &LammpsGui::edit_variables); connect(ui->actionImage, &QAction::triggered, this, &LammpsGui::render_image); + connect(ui->actionLAMMPS_Tutorial, &QAction::triggered, this, &LammpsGui::tutorial_web); + connect(ui->actionTutorial1, &QAction::triggered, this, &LammpsGui::start_tutorial1); + connect(ui->actionTutorial2, &QAction::triggered, this, &LammpsGui::start_tutorial2); connect(ui->actionAbout_LAMMPS_GUI, &QAction::triggered, this, &LammpsGui::about); connect(ui->action_Help, &QAction::triggered, this, &LammpsGui::help); connect(ui->actionLAMMPS_GUI_Howto, &QAction::triggered, this, &LammpsGui::howto); connect(ui->actionLAMMPS_Manual, &QAction::triggered, this, &LammpsGui::manual); - connect(ui->actionLAMMPS_Tutorial, &QAction::triggered, this, &LammpsGui::tutorial); connect(ui->actionPreferences, &QAction::triggered, this, &LammpsGui::preferences); connect(ui->actionDefaults, &QAction::triggered, this, &LammpsGui::defaults); connect(ui->actionView_in_OVITO, &QAction::triggered, this, &LammpsGui::start_exe); @@ -1495,11 +1500,113 @@ void LammpsGui::manual() QDesktopServices::openUrl(QUrl(QString("https://docs.lammps.org%1").arg(docver))); } -void LammpsGui::tutorial() +void LammpsGui::tutorial_web() { QDesktopServices::openUrl(QUrl("https://lammpstutorials.github.io/")); } +void LammpsGui::start_tutorial1() +{ + if (wizard) delete wizard; + wizard = new QWizard; + wizard->addPage(tutorial1_intro()); + wizard->addPage(tutorial1_directory()); + wizard->setWindowTitle("Tutorial 1 Setup Wizard"); + wizard->show(); +} + +QWizardPage *LammpsGui::tutorial1_intro() +{ + auto *page = new QWizardPage; + page->setTitle("Getting Started With Tutorial 1"); + auto *logo = new QLabel; + logo->setPixmap(QPixmap(":/icons/tutorial1-logo.png")); + logo->setFrameStyle(QFrame::Panel); + logo->setLineWidth(2); + auto *label = new QLabel("

This wizard will help you to select and populate a folder " + "with the materials to work through Tutorial 1 from the LAMMPS " + "tutorials by Simon Gravelle at lammpstutorials.github.io.

" + "Please click on \"Next\" to begin."); + label->setWordWrap(true); + label->setMargin(10); + label->setFrameStyle(QFrame::Panel | QFrame::Sunken); + label->setLineWidth(2); + auto *main = new QHBoxLayout; + main->addWidget(logo); + main->addWidget(label); + main->setStretch(0, 0); + main->setStretch(1, 100); + + auto *layout = new QVBoxLayout; + layout->addLayout(main); + page->setLayout(layout); + return page; +} + +QWizardPage *LammpsGui::tutorial1_directory() +{ + auto *page = new QWizardPage; + page->setTitle("Select Directory for Tutorial 1"); + auto *logo = new QLabel; + logo->setPixmap(QPixmap(":/icons/tutorial1-logo.png")); + logo->setFrameStyle(QFrame::Panel); + logo->setLineWidth(2); + auto *label = new QLabel("Please select a directory to store the files for Tutorial 1"); + label->setWordWrap(true); + label->setMargin(10); + label->setFrameStyle(QFrame::Panel | QFrame::Sunken); + label->setLineWidth(2); + auto *main = new QHBoxLayout; + main->addWidget(logo); + main->addWidget(label); + main->setStretch(0, 0); + main->setStretch(1, 100); + + auto *directory = new QLineEdit(current_dir + "/" + "my-first-input"); + auto *layout = new QVBoxLayout; + layout->addLayout(main); + layout->addWidget(directory); + page->setLayout(layout); + return page; +} + +void LammpsGui::start_tutorial2() +{ + if (wizard) delete wizard; + wizard = new QWizard; + wizard->addPage(tutorial2_intro()); + wizard->addPage(tutorial2_directory()); + wizard->setWindowTitle("Tutorial 2 Setup Wizard"); + wizard->show(); +} + +QWizardPage *LammpsGui::tutorial2_intro() +{ + auto *page = new QWizardPage; + page->setTitle("Starting Tutorial 2"); + auto *label = new QLabel("This wizard will guide you to get set up for working " + "through the Tutorial 2 from lammpstutorials.github.io."); + label->setWordWrap(true); + + auto *layout = new QVBoxLayout; + layout->addWidget(label); + page->setLayout(layout); + return page; +} + +QWizardPage *LammpsGui::tutorial2_directory() +{ + auto *page = new QWizardPage; + page->setTitle("Select Directory for Tutorial 2"); + auto *label = new QLabel("Please select a directory to store the files for tutorial 2"); + label->setWordWrap(true); + + auto *layout = new QVBoxLayout; + layout->addWidget(label); + page->setLayout(layout); + return page; +} + void LammpsGui::howto() { if (docver.isEmpty()) setDocver(); diff --git a/tools/lammps-gui/lammpsgui.h b/tools/lammps-gui/lammpsgui.h index b9f67d5609..03f15eb550 100644 --- a/tools/lammps-gui/lammpsgui.h +++ b/tools/lammps-gui/lammpsgui.h @@ -34,9 +34,13 @@ // forward declarations -class GeneralTab; -class LammpsRunner; -class LogWindow; +class QLabel; +class QPlainTextEdit; +class QProgressBar; +class QTimer; +class QWidget; +class QWizard; +class QWizardPage; QT_BEGIN_NAMESPACE namespace Ui { @@ -44,18 +48,15 @@ class LammpsGui; } QT_END_NAMESPACE -class QLabel; -class QPlainTextEdit; -class QProgressBar; -class QTimer; -class QWidget; - -class Highlighter; -class StdCapture; -class Preferences; -class ImageViewer; class ChartWindow; +class GeneralTab; +class Highlighter; +class ImageViewer; +class LammpsRunner; +class LogWindow; +class Preferences; class SlideShow; +class StdCapture; class LammpsGui : public QMainWindow { Q_OBJECT @@ -79,6 +80,10 @@ protected: void run_done(); void setDocver(); void autoSave(); + QWizardPage *tutorial1_intro(); + QWizardPage *tutorial1_directory(); + QWizardPage *tutorial2_intro(); + QWizardPage *tutorial2_directory(); void purge_inspect_list(); bool eventFilter(QObject *watched, QEvent *event) override; @@ -113,7 +118,9 @@ private slots: void about(); void help(); void manual(); - void tutorial(); + void tutorial_web(); + void start_tutorial1(); + void start_tutorial2(); void howto(); void logupdate(); void modified(); @@ -137,6 +144,7 @@ private: Preferences *prefdialog; QLabel *lammpsstatus; QLabel *varwindow; + QWizard *wizard; struct InspectData { QWidget *info; diff --git a/tools/lammps-gui/lammpsgui.qrc b/tools/lammps-gui/lammpsgui.qrc index 510d86689f..02da934b5c 100644 --- a/tools/lammps-gui/lammpsgui.qrc +++ b/tools/lammps-gui/lammpsgui.qrc @@ -2,6 +2,7 @@ icons/lammps-icon-128x128.png + icons/tutorial1-logo.png help_index.table lammps_internal_commands.txt diff --git a/tools/lammps-gui/lammpsgui.ui b/tools/lammps-gui/lammpsgui.ui index e9edb12c69..64a9d85061 100644 --- a/tools/lammps-gui/lammpsgui.ui +++ b/tools/lammps-gui/lammpsgui.ui @@ -79,6 +79,16 @@ + + + &Tutorials + + + + + + + &About @@ -103,6 +113,7 @@ + @@ -320,7 +331,7 @@ - LAMMPS &Manual + LAMMPS Online &Manual Ctrl+Shift+M @@ -331,7 +342,7 @@ - LAMMPS &Tutorial + LAMMPS &Tutorial Website Ctrl+Shift+T @@ -473,6 +484,22 @@ Ctrl+Shift+W + + + + + + Start LAMMPS Tutorial &1 + + + + + + + + Start LAMMPS Tutorial &2 + + From b9e7c9534b16cb05b5e36712d0ea1c8713d1412d Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 7 Aug 2024 22:47:25 -0400 Subject: [PATCH 202/499] switch branch --- tools/lammps-gui/org.lammps.lammps-gui.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/tools/lammps-gui/org.lammps.lammps-gui.yml b/tools/lammps-gui/org.lammps.lammps-gui.yml index e72a7714cf..2ad746a2a0 100644 --- a/tools/lammps-gui/org.lammps.lammps-gui.yml +++ b/tools/lammps-gui/org.lammps.lammps-gui.yml @@ -108,4 +108,4 @@ modules: sources: - type: git url: https://github.com/akohlmey/lammps.git - branch: collected-small-changes + branch: collected-small-fixes From 6203738dcb561e2eaa6a4b91785f7ed02a83d7b8 Mon Sep 17 00:00:00 2001 From: Jacob Gissinger Date: Thu, 8 Aug 2024 00:05:20 -0400 Subject: [PATCH 203/499] proposed solution bit of trickery to allow type labels to be used before they are defined --- src/KSPACE/pair_lj_cut_tip4p_long.cpp | 24 ++++++++++++++++++++---- src/KSPACE/pair_lj_cut_tip4p_long.h | 2 ++ 2 files changed, 22 insertions(+), 4 deletions(-) diff --git a/src/KSPACE/pair_lj_cut_tip4p_long.cpp b/src/KSPACE/pair_lj_cut_tip4p_long.cpp index dd86c767c5..ce8468aeaf 100644 --- a/src/KSPACE/pair_lj_cut_tip4p_long.cpp +++ b/src/KSPACE/pair_lj_cut_tip4p_long.cpp @@ -425,10 +425,10 @@ void PairLJCutTIP4PLong::settings(int narg, char **arg) { if (narg < 6 || narg > 7) error->all(FLERR,"Illegal pair_style command"); - typeO = utils::expand_type_int(FLERR, arg[0], Atom::ATOM, lmp); - typeH = utils::expand_type_int(FLERR, arg[1], Atom::ATOM, lmp); - typeB = utils::expand_type_int(FLERR, arg[2], Atom::BOND, lmp); - typeA = utils::expand_type_int(FLERR, arg[3], Atom::ANGLE, lmp); + typeO_str = arg[0]; + typeH_str = arg[1]; + typeB_str = arg[2]; + typeA_str = arg[3]; qdist = utils::numeric(FLERR, arg[4], false, lmp); cut_lj_global = utils::numeric(FLERR, arg[5], false, lmp); @@ -445,6 +445,22 @@ void PairLJCutTIP4PLong::settings(int narg, char **arg) } } +/* ---------------------------------------------------------------------- + set coeffs for one or more type pairs +------------------------------------------------------------------------- */ + +void PairLJCutTIP4PLong::coeff(int narg, char **arg) +{ + // set atom types from pair_style command + + typeO = utils::expand_type_int(FLERR, typeO_str, Atom::ATOM, lmp); + typeH = utils::expand_type_int(FLERR, typeH_str, Atom::ATOM, lmp); + typeB = utils::expand_type_int(FLERR, typeB_str, Atom::BOND, lmp); + typeA = utils::expand_type_int(FLERR, typeA_str, Atom::ANGLE, lmp); + + PairLJCutCoulLong::coeff(narg, arg); +} + /* ---------------------------------------------------------------------- init specific to this pair style ------------------------------------------------------------------------- */ diff --git a/src/KSPACE/pair_lj_cut_tip4p_long.h b/src/KSPACE/pair_lj_cut_tip4p_long.h index 3a07ce31d3..4624375b64 100644 --- a/src/KSPACE/pair_lj_cut_tip4p_long.h +++ b/src/KSPACE/pair_lj_cut_tip4p_long.h @@ -30,6 +30,7 @@ class PairLJCutTIP4PLong : public PairLJCutCoulLong { ~PairLJCutTIP4PLong() override; void compute(int, int) override; void settings(int, char **) override; + void coeff(int, char **) override; void init_style() override; double init_one(int, int) override; void write_restart_settings(FILE *fp) override; @@ -38,6 +39,7 @@ class PairLJCutTIP4PLong : public PairLJCutCoulLong { double memory_usage() override; protected: + std::string typeH_str, typeO_str, typeA_str, typeB_str; int typeH, typeO; // atom types of TIP4P water H and O atoms int typeA, typeB; // angle and bond types of TIP4P water double alpha; // geometric constraint parameter for TIP4P From 1b29dc492070db73832aa7ae84e9fb3bcee2200d Mon Sep 17 00:00:00 2001 From: Jacob Gissinger Date: Thu, 8 Aug 2024 00:19:12 -0400 Subject: [PATCH 204/499] refactor lj/long/tip4p/long --- src/KSPACE/pair_lj_long_tip4p_long.cpp | 24 ++++++++++++++++++++---- src/KSPACE/pair_lj_long_tip4p_long.h | 2 ++ 2 files changed, 22 insertions(+), 4 deletions(-) diff --git a/src/KSPACE/pair_lj_long_tip4p_long.cpp b/src/KSPACE/pair_lj_long_tip4p_long.cpp index 879a43b5dd..7df8a448cb 100644 --- a/src/KSPACE/pair_lj_long_tip4p_long.cpp +++ b/src/KSPACE/pair_lj_long_tip4p_long.cpp @@ -1440,10 +1440,10 @@ void PairLJLongTIP4PLong::settings(int narg, char **arg) if (!((ewald_order^ewald_off)&(1<<1))) error->all(FLERR, "Coulomb cut not supported in pair_style lj/long/tip4p/long"); - typeO = utils::expand_type_int(FLERR, arg[1], Atom::ATOM, lmp); - typeH = utils::expand_type_int(FLERR, arg[2], Atom::ATOM, lmp); - typeB = utils::expand_type_int(FLERR, arg[3], Atom::BOND, lmp); - typeA = utils::expand_type_int(FLERR, arg[4], Atom::ANGLE, lmp); + typeO_str = arg[1]; + typeH_str = arg[2]; + typeB_str = arg[3]; + typeA_str = arg[4]; qdist = utils::numeric(FLERR, arg[5], false, lmp); @@ -1462,6 +1462,22 @@ void PairLJLongTIP4PLong::settings(int narg, char **arg) } } +/* ---------------------------------------------------------------------- + set coeffs for one or more type pairs +------------------------------------------------------------------------- */ + +void PairLJLongTIP4PLong::coeff(int narg, char **arg) +{ + // set atom types from pair_style command + + typeO = utils::expand_type_int(FLERR, typeO_str, Atom::ATOM, lmp); + typeH = utils::expand_type_int(FLERR, typeH_str, Atom::ATOM, lmp); + typeB = utils::expand_type_int(FLERR, typeB_str, Atom::BOND, lmp); + typeA = utils::expand_type_int(FLERR, typeA_str, Atom::ANGLE, lmp); + + PairLJLongCoulLong::coeff(narg, arg); +} + /* ---------------------------------------------------------------------- init specific to this pair style ------------------------------------------------------------------------- */ diff --git a/src/KSPACE/pair_lj_long_tip4p_long.h b/src/KSPACE/pair_lj_long_tip4p_long.h index ba87117302..549580bc62 100644 --- a/src/KSPACE/pair_lj_long_tip4p_long.h +++ b/src/KSPACE/pair_lj_long_tip4p_long.h @@ -33,6 +33,7 @@ class PairLJLongTIP4PLong : public PairLJLongCoulLong { void compute_middle() override; void compute_outer(int, int) override; void settings(int, char **) override; + void coeff(int, char **) override; void init_style() override; double init_one(int, int) override; void write_restart_settings(FILE *fp) override; @@ -41,6 +42,7 @@ class PairLJLongTIP4PLong : public PairLJLongCoulLong { double memory_usage() override; protected: + std::string typeH_str, typeO_str, typeA_str, typeB_str; int typeH, typeO; // atom types of TIP4P water H and O atoms int typeA, typeB; // angle and bond types of TIP4P water double alpha; // geometric constraint parameter for TIP4P From 4f0e99793fd0ca82806e310f1a509d0241c9a572 Mon Sep 17 00:00:00 2001 From: Jacob Gissinger Date: Thu, 8 Aug 2024 00:23:33 -0400 Subject: [PATCH 205/499] refactor tip4p/long --- src/KSPACE/pair_tip4p_long.cpp | 24 ++++++++++++++++++++---- src/KSPACE/pair_tip4p_long.h | 2 ++ 2 files changed, 22 insertions(+), 4 deletions(-) diff --git a/src/KSPACE/pair_tip4p_long.cpp b/src/KSPACE/pair_tip4p_long.cpp index 2d93ba1937..43470b6bb4 100644 --- a/src/KSPACE/pair_tip4p_long.cpp +++ b/src/KSPACE/pair_tip4p_long.cpp @@ -392,15 +392,31 @@ void PairTIP4PLong::settings(int narg, char **arg) { if (narg != 6) error->all(FLERR,"Illegal pair_style command"); - typeO = utils::expand_type_int(FLERR, arg[0], Atom::ATOM, lmp); - typeH = utils::expand_type_int(FLERR, arg[1], Atom::ATOM, lmp); - typeB = utils::expand_type_int(FLERR, arg[2], Atom::BOND, lmp); - typeA = utils::expand_type_int(FLERR, arg[3], Atom::ANGLE, lmp); + typeO_str = arg[0]; + typeH_str = arg[1]; + typeB_str = arg[2]; + typeA_str = arg[3]; qdist = utils::numeric(FLERR, arg[4], false, lmp); cut_coul = utils::numeric(FLERR, arg[5], false, lmp); } +/* ---------------------------------------------------------------------- + set coeffs for one or more type pairs +------------------------------------------------------------------------- */ + +void PairTIP4PLong::coeff(int narg, char **arg) +{ + // set atom types from pair_style command + + typeO = utils::expand_type_int(FLERR, typeO_str, Atom::ATOM, lmp); + typeH = utils::expand_type_int(FLERR, typeH_str, Atom::ATOM, lmp); + typeB = utils::expand_type_int(FLERR, typeB_str, Atom::BOND, lmp); + typeA = utils::expand_type_int(FLERR, typeA_str, Atom::ANGLE, lmp); + + PairCoulLong::coeff(narg, arg); +} + /* ---------------------------------------------------------------------- init specific to this pair style ------------------------------------------------------------------------- */ diff --git a/src/KSPACE/pair_tip4p_long.h b/src/KSPACE/pair_tip4p_long.h index a0f2915743..890c70c8a6 100644 --- a/src/KSPACE/pair_tip4p_long.h +++ b/src/KSPACE/pair_tip4p_long.h @@ -30,6 +30,7 @@ class PairTIP4PLong : public PairCoulLong { ~PairTIP4PLong() override; void compute(int, int) override; void settings(int, char **) override; + void coeff(int, char **) override; void init_style() override; double init_one(int, int) override; void write_restart_settings(FILE *fp) override; @@ -38,6 +39,7 @@ class PairTIP4PLong : public PairCoulLong { double memory_usage() override; protected: + std::string typeH_str, typeO_str, typeA_str, typeB_str; int typeH, typeO; // atom types of TIP4P water H and O atoms int typeA, typeB; // angle and bond types of TIP4P water double alpha; // geometric constraint parameter for TIP4P From 45e90ac2f86ae083a8582676bbc0f8af84b879e0 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 8 Aug 2024 04:37:59 -0400 Subject: [PATCH 206/499] must not access thermo class, if not yet created --- src/input.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/input.cpp b/src/input.cpp index 826b1821d5..c3409f13ff 100644 --- a/src/input.cpp +++ b/src/input.cpp @@ -884,7 +884,7 @@ int Input::execute_command() void Input::clear() { if (narg > 0) error->all(FLERR,"Illegal clear command: unexpected arguments but found {}", narg); - output->thermo->set_line(-1); + if (output->thermo) output->thermo->set_line(-1); lmp->destroy(); lmp->create(); lmp->post_create(); From 6f3056511bfda14aed9c2ffc2baebf7a4153871f Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 8 Aug 2024 05:00:01 -0400 Subject: [PATCH 207/499] follow common convention for manual pages documenting multiple styles --- doc/src/fix_bond_create.rst | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/doc/src/fix_bond_create.rst b/doc/src/fix_bond_create.rst index 0d818b2eae..a0a8160fb3 100644 --- a/doc/src/fix_bond_create.rst +++ b/doc/src/fix_bond_create.rst @@ -12,10 +12,10 @@ Syntax .. code-block:: LAMMPS - fix ID group-ID bond/create Nevery itype jtype Rmin bondtype keyword values ... + fix ID group-ID style Nevery itype jtype Rmin bondtype keyword values ... * ID, group-ID are documented in :doc:`fix ` command -* bond/create = style name of this fix command +* style = *bond/create* or *bond/create/angle* * Nevery = attempt bond creation every this many steps * itype,jtype = atoms of itype can bond to atoms of jtype (1-Ntypes or type label) * Rmin = 2 atoms separated by less than Rmin can bond (distance units) From eac7c6a8ed8b843d82234a0a444af7e89b19c477 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 8 Aug 2024 11:12:30 -0400 Subject: [PATCH 208/499] rephrase --- doc/src/geturl.rst | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/doc/src/geturl.rst b/doc/src/geturl.rst index 4087bf5828..0ca0ce0cd3 100644 --- a/doc/src/geturl.rst +++ b/doc/src/geturl.rst @@ -42,10 +42,10 @@ large variety of protocols including "http", "https", "ftp", "scp", The *output* keyword can be used to set the filename. By default, the last part of the URL is used. -The *verify* keyword allows to turn on or off whether ``libcurl`` will validate -the SSL certificate and hostname for encrypted connections. Turning this off -may be required when using a proxy or connecting to a server with a self-signed -SSL certificate. +The *verify* keyword determines whether ``libcurl`` will validate the +SSL certificate and hostname for encrypted connections. Turning this +off may be required when using a proxy or connecting to a server with a +self-signed SSL certificate. The *overwrite* keyword determines whether a file should be overwritten if it already exists. If the argument is *no*, then the download will be skipped From dbf9c75509b4daafadb1014ee2a923a0da0696c3 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 8 Aug 2024 11:22:02 -0400 Subject: [PATCH 209/499] some more atom info in "info system" --- src/info.cpp | 6 ++++++ 1 file changed, 6 insertions(+) diff --git a/src/info.cpp b/src/info.cpp index 0959d53e64..29d69fb823 100644 --- a/src/info.cpp +++ b/src/info.cpp @@ -417,6 +417,12 @@ void Info::command(int narg, char **arg) fmt::print(out,"Atoms = {:12}, types = {:8d}, style = {}\n", atom->natoms, atom->ntypes, force->pair_style); + if (atom->tag_enable) fmt::print(out,"Atoms with atom IDs\n"); + if (atom->molecule) fmt::print(out,"Atoms with molecule IDs\n"); + if (atom->mass) fmt::print(out,"Atoms with per-type masses\n"); + if (atom->rmass) fmt::print(out,"Atoms with per-atom masses\n"); + if (atom->q) fmt::print(out,"Atoms with per-atom charges\n"); + if (force->pair && utils::strmatch(force->pair_style,"^hybrid")) { auto hybrid = dynamic_cast(force->pair); fmt::print(out,"Hybrid sub-styles:"); From 4ad7740676e830786ae8cb5bc46fea179ebf10d4 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 8 Aug 2024 11:41:54 -0400 Subject: [PATCH 210/499] fix up cut-n-paste error --- doc/lammps.1 | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/doc/lammps.1 b/doc/lammps.1 index eef23dd52f..cd68ef14aa 100644 --- a/doc/lammps.1 +++ b/doc/lammps.1 @@ -237,7 +237,7 @@ argument, additional keywords for the written. By default "system" "group" "fix" "compute" are already set. See the .B LAMMPS -manual for details on either of the two commands. +manual for details on the "info" command. .TP .TP \fB\-sc \fR or \fB\-screen \fR From 23fb11736a12b1346f2bb80faa1e55c05995d7ec Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 8 Aug 2024 15:30:20 -0400 Subject: [PATCH 211/499] rewrite --- doc/src/Run_options.rst | 15 ++++++++------- 1 file changed, 8 insertions(+), 7 deletions(-) diff --git a/doc/src/Run_options.rst b/doc/src/Run_options.rst index fba030e3b1..471f1e9282 100644 --- a/doc/src/Run_options.rst +++ b/doc/src/Run_options.rst @@ -510,14 +510,14 @@ e.g. the *nfile* and *fileper* keywords. See the .. versionadded:: TBD -Write out some info about the restart file and and immediately exit. This -is the same operation as if the following 2-line input script were +Write out some info about the restart file and and immediately exit. +This is the same operation as if the following 2-line input script were run: .. code-block:: LAMMPS read_restart restartfile - info system group compute fix keyword ... + info system group compute fix The specified restartfile name may contain the wild-card character "\*". The restartfile name may also contain the wild-card character "%". The @@ -527,10 +527,11 @@ restart file can be read. Note that a filename such as file.\* may need to be enclosed in quotes or the "\*" character prefixed with a backslash ("\") to avoid shell expansion of the "\*" character. -The :doc:`info command ` is already followed by the most useful -keywords, but additional keywords like *coeffs* or *comm* may be -appended to write out more details about the information stored in the -restart file. +Optional keywords may follow the restartfile. Those would have to be +valid keywords for the :doc:`info command `. The most useful +ones - system, group, compute, and fix - are already applied. Appending +keywords like *coeffs* or *comm* may provide additional useful +information stored in the restart file. ---------- From 7f2267041e0f0f24700a9d48324fa328c7dbdaf0 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 8 Aug 2024 15:30:28 -0400 Subject: [PATCH 212/499] make smaller --- tools/lammps-gui/icons/tutorial1-logo.png | Bin 108009 -> 64553 bytes 1 file changed, 0 insertions(+), 0 deletions(-) diff --git a/tools/lammps-gui/icons/tutorial1-logo.png b/tools/lammps-gui/icons/tutorial1-logo.png index 20500fdbe397b45b8c32c399f1d4a8e2882cfb26..4a299904875333896b5145202245fc4cf07027e5 100644 GIT binary patch literal 64553 zcmV)eK&HQmP)V>IH7+nNFfB4LGBhwUFgBe925@w_h!DemhP&q-llr?Avv37C~>&Bs?7mSSP)@Bfamn5BmfJsi_Sx_K_HWxTtaFz2 zy5HMN`}=8cFRj

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zhu?xZ9j+Hu$lx;cT;qJ;4g2!Nopxlg>&vi#X06h*mFdQ7p9H$^B~dV=(40-+1!^iqhWM?IfJZjdYhxnt t!+pRjs|!5a7aj6375d$r&PK%Z{vVZsHXM)LCN=;7002ovPDHLkV1kylo~{4@ From c12974f0061038c86424d47addc5b85bddce52fd Mon Sep 17 00:00:00 2001 From: Jacob Gissinger Date: Thu, 8 Aug 2024 18:13:19 -0400 Subject: [PATCH 213/499] convert rest of tip4p --- doc/src/pair_coul.rst | 14 ++++++++++---- doc/src/pair_fep_soft.rst | 9 ++++++++- doc/src/pair_lj_cut_tip4p.rst | 9 ++++++++- doc/src/pair_lj_long.rst | 9 ++++++++- src/FEP/pair_lj_cut_tip4p_long_soft.cpp | 24 ++++++++++++++++++++---- src/FEP/pair_lj_cut_tip4p_long_soft.h | 2 ++ src/FEP/pair_tip4p_long_soft.cpp | 24 ++++++++++++++++++++---- src/FEP/pair_tip4p_long_soft.h | 2 ++ src/MOLECULE/pair_lj_cut_tip4p_cut.cpp | 15 +++++++++++---- src/MOLECULE/pair_lj_cut_tip4p_cut.h | 1 + src/MOLECULE/pair_tip4p_cut.cpp | 15 +++++++++++---- src/MOLECULE/pair_tip4p_cut.h | 1 + 12 files changed, 102 insertions(+), 23 deletions(-) diff --git a/doc/src/pair_coul.rst b/doc/src/pair_coul.rst index 6372838620..7ae7809fd7 100644 --- a/doc/src/pair_coul.rst +++ b/doc/src/pair_coul.rst @@ -145,10 +145,10 @@ Examples pair_style tip4p/long 1 2 7 8 0.15 10.0 pair_coeff * * + pair_style tip4p/cut OW HW HW-OW HW-OW-HW 0.15 12.0 labelmap atom 1 OW 2 HW labelmap bond 1 HW-OW labelmap angle 1 HW-OW-HW - pair_style tip4p/cut OW HW HW-OW HW-OW-HW 0.15 12.0 pair_coeff * * Description @@ -320,6 +320,11 @@ Coulombic solver (Ewald or PPPM). atom. For example, if the atom ID of an O atom in a TIP4P water molecule is 500, then its 2 H atoms must have IDs 501 and 502. +.. note:: + + If using type labels, the type labels must be defined before calling + the :doc:`pair_coeff ` command. + See the :doc:`Howto tip4p ` page for more information on how to use the TIP4P pair styles and lists of parameters to set. Note that the neighbor list cutoff for Coulomb interactions is @@ -394,9 +399,10 @@ Restrictions """""""""""" The *coul/long*, *coul/msm*, *coul/streitz*, and *tip4p/long* styles are -part of the KSPACE package. The *coul/cut/global* and *coul/exclude* are -part of the EXTRA-PAIR package. A pair style is only enabled if LAMMPS was -built with its corresponding package. See the :doc:`Build package ` +part of the KSPACE package. The *coul/cut/global*, *coul/exclude* styles are +part of the EXTRA-PAIR package. The *tip4p/cut* style is part of the MOLECULE +package. A pair style is only enabled if LAMMPS was built with its +corresponding package. See the :doc:`Build package ` doc page for more info. Related commands diff --git a/doc/src/pair_fep_soft.rst b/doc/src/pair_fep_soft.rst index a3659499bd..9fbf2d49d4 100644 --- a/doc/src/pair_fep_soft.rst +++ b/doc/src/pair_fep_soft.rst @@ -161,10 +161,12 @@ Examples pair_coeff * * 0.155 3.1536 1.0 pair_coeff 1 1 0.155 3.1536 1.0 9.5 + pair_style lj/cut/tip4p/long/soft OW HW HW-OW HW-OW-HW 0.15 2.0 0.5 10.0 9.8 labelmap atom 1 OW 2 HW labelmap bond 1 HW-OW labelmap angle 1 HW-OW-HW - pair_style lj/cut/tip4p/long/soft OW HW HW-OW HW-OW-HW 0.15 2.0 0.5 10.0 9.8 + pair_coeff * * 0.155 3.1536 1.0 + pair_coeff OW OW 0.155 3.1536 1.0 9.5 pair_style lj/charmm/coul/long 2.0 0.5 10.0 8.0 10.0 pair_style lj/charmm/coul/long 2.0 0.5 10.0 8.0 10.0 9.0 @@ -280,6 +282,11 @@ TIP4P water model and before the cutoffs. The activation parameter lambda is supplied as an argument of the :doc:`pair_coeff ` command, after epsilon and sigma and before the optional cutoffs. +.. note:: + + If using type labels, the type labels must be defined before calling + the :doc:`pair_coeff ` command. + Style *lj/charmm/coul/long/soft* implements a soft-core version of the modified 12-6 LJ potential used in CHARMM and documented in the :doc:`pair_style lj/charmm/coul/long ` style. In the soft version the parameters diff --git a/doc/src/pair_lj_cut_tip4p.rst b/doc/src/pair_lj_cut_tip4p.rst index 90fd3f8fd8..cc9b328021 100644 --- a/doc/src/pair_lj_cut_tip4p.rst +++ b/doc/src/pair_lj_cut_tip4p.rst @@ -55,10 +55,12 @@ Examples pair_coeff * * 100.0 3.0 pair_coeff 1 1 100.0 3.5 9.0 + pair_style lj/cut/tip4p/long OW HW HW-OW HW-OW-HW 0.15 12.0 labelmap atom 1 OW 2 HW labelmap bond 1 HW-OW labelmap angle 1 HW-OW-HW - pair_style lj/cut/tip4p/long OW HW HW-OW HW-OW-HW 0.15 12.0 + pair_coeff * * 100.0 3.0 + pair_coeff OW OW 100.0 3.5 9.0 Description """"""""""" @@ -86,6 +88,11 @@ with a long-range Coulombic solver (Ewald or PPPM). atom. For example, if the atom ID of an O atom in a TIP4P water molecule is 500, then its 2 H atoms must have IDs 501 and 502. +.. note:: + + If using type labels, the type labels must be defined before calling + the :doc:`pair_coeff ` command. + See the :doc:`Howto tip4p ` page for more information on how to use the TIP4P pair styles and lists of parameters to set. Note that the neighbor list cutoff for Coulomb interactions is diff --git a/doc/src/pair_lj_long.rst b/doc/src/pair_lj_long.rst index 8ed927f932..61336e79a1 100644 --- a/doc/src/pair_lj_long.rst +++ b/doc/src/pair_lj_long.rst @@ -66,10 +66,12 @@ Examples pair_coeff * * 100.0 3.0 pair_coeff 1 1 100.0 3.5 9.0 + pair_style lj/long/tip4p/long long long OW HW HW-OW HW-OW-HW 0.15 12.0 labelmap atom 1 OW 2 HW labelmap bond 1 HW-OW labelmap angle 1 HW-OW-HW - pair_style lj/long/tip4p/long long long OW HW HW-OW HW-OW-HW 0.15 12.0 + pair_coeff * * 100.0 3.0 + pair_coeff OW OW 100.0 3.5 9.0 Description """"""""""" @@ -118,6 +120,11 @@ massless charge site are specified as pair_style arguments. atom. For example, if the atom ID of an O atom in a TIP4P water molecule is 500, then its 2 H atoms must have IDs 501 and 502. +.. note:: + + If using type labels, the type labels must be defined before calling + the :doc:`pair_coeff ` command. + See the :doc:`Howto tip4p ` page for more information on how to use the TIP4P pair style. Note that the neighbor list cutoff for Coulomb interactions is effectively extended diff --git a/src/FEP/pair_lj_cut_tip4p_long_soft.cpp b/src/FEP/pair_lj_cut_tip4p_long_soft.cpp index 62ee64f1bd..8a5618fc58 100644 --- a/src/FEP/pair_lj_cut_tip4p_long_soft.cpp +++ b/src/FEP/pair_lj_cut_tip4p_long_soft.cpp @@ -408,10 +408,10 @@ void PairLJCutTIP4PLongSoft::settings(int narg, char **arg) { if (narg < 9 || narg > 10) error->all(FLERR,"Illegal pair_style command"); - typeO = utils::expand_type_int(FLERR, arg[0], Atom::ATOM, lmp); - typeH = utils::expand_type_int(FLERR, arg[1], Atom::ATOM, lmp); - typeB = utils::expand_type_int(FLERR, arg[2], Atom::BOND, lmp); - typeA = utils::expand_type_int(FLERR, arg[3], Atom::ANGLE, lmp); + typeO_str = arg[0]; + typeH_str = arg[1]; + typeB_str = arg[2]; + typeA_str = arg[3]; qdist = utils::numeric(FLERR, arg[4], false, lmp); nlambda = utils::numeric(FLERR, arg[5], false, lmp); alphalj = utils::numeric(FLERR, arg[6], false, lmp); @@ -431,6 +431,22 @@ void PairLJCutTIP4PLongSoft::settings(int narg, char **arg) } } +/* ---------------------------------------------------------------------- + set coeffs for one or more type pairs +------------------------------------------------------------------------- */ + +void PairLJCutTIP4PLongSoft::coeff(int narg, char **arg) +{ + // set atom types from pair_style command + + typeO = utils::expand_type_int(FLERR, typeO_str, Atom::ATOM, lmp); + typeH = utils::expand_type_int(FLERR, typeH_str, Atom::ATOM, lmp); + typeB = utils::expand_type_int(FLERR, typeB_str, Atom::BOND, lmp); + typeA = utils::expand_type_int(FLERR, typeA_str, Atom::ANGLE, lmp); + + PairLJCutCoulLongSoft::coeff(narg, arg); +} + /* ---------------------------------------------------------------------- init specific to this pair style ------------------------------------------------------------------------- */ diff --git a/src/FEP/pair_lj_cut_tip4p_long_soft.h b/src/FEP/pair_lj_cut_tip4p_long_soft.h index 3d54376a20..7bbf2e36d3 100644 --- a/src/FEP/pair_lj_cut_tip4p_long_soft.h +++ b/src/FEP/pair_lj_cut_tip4p_long_soft.h @@ -30,6 +30,7 @@ class PairLJCutTIP4PLongSoft : public PairLJCutCoulLongSoft { ~PairLJCutTIP4PLongSoft() override; void compute(int, int) override; void settings(int, char **) override; + void coeff(int, char **) override; void init_style() override; double init_one(int, int) override; void write_restart_settings(FILE *fp) override; @@ -38,6 +39,7 @@ class PairLJCutTIP4PLongSoft : public PairLJCutCoulLongSoft { double memory_usage() override; protected: + std::string typeH_str, typeO_str, typeA_str, typeB_str; int typeH, typeO; // atom types of TIP4P water H and O atoms int typeA, typeB; // angle and bond types of TIP4P water double alpha; // geometric constraint parameter for TIP4P diff --git a/src/FEP/pair_tip4p_long_soft.cpp b/src/FEP/pair_tip4p_long_soft.cpp index 44dd9552d2..19ff545ba8 100644 --- a/src/FEP/pair_tip4p_long_soft.cpp +++ b/src/FEP/pair_tip4p_long_soft.cpp @@ -376,10 +376,10 @@ void PairTIP4PLongSoft::settings(int narg, char **arg) { if (narg != 8) error->all(FLERR,"Illegal pair_style command"); - typeO = utils::expand_type_int(FLERR, arg[0], Atom::ATOM, lmp); - typeH = utils::expand_type_int(FLERR, arg[1], Atom::ATOM, lmp); - typeB = utils::expand_type_int(FLERR, arg[2], Atom::BOND, lmp); - typeA = utils::expand_type_int(FLERR, arg[3], Atom::ANGLE, lmp); + typeO_str = arg[0]; + typeH_str = arg[1]; + typeB_str = arg[2]; + typeA_str = arg[3]; qdist = utils::numeric(FLERR, arg[4], false, lmp); nlambda = utils::numeric(FLERR, arg[5], false, lmp); @@ -388,6 +388,22 @@ void PairTIP4PLongSoft::settings(int narg, char **arg) cut_coul = utils::numeric(FLERR, arg[7], false, lmp); } +/* ---------------------------------------------------------------------- + set coeffs for one or more type pairs +------------------------------------------------------------------------- */ + +void PairTIP4PLongSoft::coeff(int narg, char **arg) +{ + // set atom types from pair_style command + + typeO = utils::expand_type_int(FLERR, typeO_str, Atom::ATOM, lmp); + typeH = utils::expand_type_int(FLERR, typeH_str, Atom::ATOM, lmp); + typeB = utils::expand_type_int(FLERR, typeB_str, Atom::BOND, lmp); + typeA = utils::expand_type_int(FLERR, typeA_str, Atom::ANGLE, lmp); + + PairCoulLongSoft::coeff(narg, arg); +} + /* ---------------------------------------------------------------------- init specific to this pair style ------------------------------------------------------------------------- */ diff --git a/src/FEP/pair_tip4p_long_soft.h b/src/FEP/pair_tip4p_long_soft.h index af30d77b05..b503f610fb 100644 --- a/src/FEP/pair_tip4p_long_soft.h +++ b/src/FEP/pair_tip4p_long_soft.h @@ -30,6 +30,7 @@ class PairTIP4PLongSoft : public PairCoulLongSoft { ~PairTIP4PLongSoft() override; void compute(int, int) override; void settings(int, char **) override; + void coeff(int, char **) override; void init_style() override; double init_one(int, int) override; void write_restart_settings(FILE *fp) override; @@ -38,6 +39,7 @@ class PairTIP4PLongSoft : public PairCoulLongSoft { double memory_usage() override; protected: + std::string typeH_str, typeO_str, typeA_str, typeB_str; int typeH, typeO; // atom types of TIP4P water H and O atoms int typeA, typeB; // angle and bond types of TIP4P water double alpha; // geometric constraint parameter for TIP4P diff --git a/src/MOLECULE/pair_lj_cut_tip4p_cut.cpp b/src/MOLECULE/pair_lj_cut_tip4p_cut.cpp index 899768082b..2119cfeb4e 100644 --- a/src/MOLECULE/pair_lj_cut_tip4p_cut.cpp +++ b/src/MOLECULE/pair_lj_cut_tip4p_cut.cpp @@ -426,10 +426,10 @@ void PairLJCutTIP4PCut::settings(int narg, char **arg) { if (narg < 6 || narg > 7) error->all(FLERR,"Illegal pair_style command"); - typeO = utils::expand_type_int(FLERR, arg[0], Atom::ATOM, lmp); - typeH = utils::expand_type_int(FLERR, arg[1], Atom::ATOM, lmp); - typeB = utils::expand_type_int(FLERR, arg[2], Atom::BOND, lmp); - typeA = utils::expand_type_int(FLERR, arg[3], Atom::ANGLE, lmp); + typeO_str = arg[0]; + typeH_str = arg[1]; + typeB_str = arg[2]; + typeA_str = arg[3]; qdist = utils::numeric(FLERR, arg[4], false, lmp); cut_lj_global = utils::numeric(FLERR, arg[5], false, lmp); @@ -457,6 +457,13 @@ void PairLJCutTIP4PCut::coeff(int narg, char **arg) error->all(FLERR,"Incorrect args for pair coefficients"); if (!allocated) allocate(); + // set atom types from pair_style command + + typeO = utils::expand_type_int(FLERR, typeO_str, Atom::ATOM, lmp); + typeH = utils::expand_type_int(FLERR, typeH_str, Atom::ATOM, lmp); + typeB = utils::expand_type_int(FLERR, typeB_str, Atom::BOND, lmp); + typeA = utils::expand_type_int(FLERR, typeA_str, Atom::ANGLE, lmp); + int ilo,ihi,jlo,jhi; utils::bounds(FLERR,arg[0],1,atom->ntypes,ilo,ihi,error); utils::bounds(FLERR,arg[1],1,atom->ntypes,jlo,jhi,error); diff --git a/src/MOLECULE/pair_lj_cut_tip4p_cut.h b/src/MOLECULE/pair_lj_cut_tip4p_cut.h index 75769274a8..a30845274a 100644 --- a/src/MOLECULE/pair_lj_cut_tip4p_cut.h +++ b/src/MOLECULE/pair_lj_cut_tip4p_cut.h @@ -50,6 +50,7 @@ class PairLJCutTIP4PCut : public Pair { double **epsilon, **sigma; double **lj1, **lj2, **lj3, **lj4, **offset; + std::string typeH_str, typeO_str, typeA_str, typeB_str; int typeH, typeO; // atom types of TIP4P water H and O atoms int typeA, typeB; // angle and bond types of TIP4P water double alpha; // geometric constraint parameter for TIP4P diff --git a/src/MOLECULE/pair_tip4p_cut.cpp b/src/MOLECULE/pair_tip4p_cut.cpp index d8d657850a..a2031074f6 100644 --- a/src/MOLECULE/pair_tip4p_cut.cpp +++ b/src/MOLECULE/pair_tip4p_cut.cpp @@ -375,10 +375,10 @@ void PairTIP4PCut::settings(int narg, char **arg) { if (narg != 6) error->all(FLERR,"Illegal pair_style command"); - typeO = utils::expand_type_int(FLERR, arg[0], Atom::ATOM, lmp); - typeH = utils::expand_type_int(FLERR, arg[1], Atom::ATOM, lmp); - typeB = utils::expand_type_int(FLERR, arg[2], Atom::BOND, lmp); - typeA = utils::expand_type_int(FLERR, arg[3], Atom::ANGLE, lmp); + typeO_str = arg[0]; + typeH_str = arg[1]; + typeB_str = arg[2]; + typeA_str = arg[3]; qdist = utils::numeric(FLERR, arg[4], false, lmp); cut_coul = utils::numeric(FLERR, arg[5], false, lmp); @@ -396,6 +396,13 @@ void PairTIP4PCut::coeff(int narg, char **arg) error->all(FLERR,"Incorrect args for pair coefficients"); if (!allocated) allocate(); + // set atom types from pair_style command + + typeO = utils::expand_type_int(FLERR, typeO_str, Atom::ATOM, lmp); + typeH = utils::expand_type_int(FLERR, typeH_str, Atom::ATOM, lmp); + typeB = utils::expand_type_int(FLERR, typeB_str, Atom::BOND, lmp); + typeA = utils::expand_type_int(FLERR, typeA_str, Atom::ANGLE, lmp); + int ilo,ihi,jlo,jhi; utils::bounds(FLERR,arg[0],1,atom->ntypes,ilo,ihi,error); utils::bounds(FLERR,arg[1],1,atom->ntypes,jlo,jhi,error); diff --git a/src/MOLECULE/pair_tip4p_cut.h b/src/MOLECULE/pair_tip4p_cut.h index 73dced7432..e7baeeaa2f 100644 --- a/src/MOLECULE/pair_tip4p_cut.h +++ b/src/MOLECULE/pair_tip4p_cut.h @@ -45,6 +45,7 @@ class PairTIP4PCut : public Pair { double cut_coul, cut_coulsq; double cut_coulsqplus; // extended value for cut_coulsq + std::string typeH_str, typeO_str, typeA_str, typeB_str; int typeH, typeO; // atom types of TIP4P water H and O atoms int typeA, typeB; // angle and bond types of TIP4P water double alpha; // geometric constraint parameter for TIP4P From 444e85d46c19bed637aad26b57e44f7f2b1e27ec Mon Sep 17 00:00:00 2001 From: Jacob Gissinger Date: Thu, 8 Aug 2024 18:57:53 -0400 Subject: [PATCH 214/499] convert e3b and srp --- doc/src/pair_e3b.rst | 8 +++++++- doc/src/pair_srp.rst | 7 ++++++- src/EXTRA-PAIR/pair_e3b.cpp | 4 +++- src/EXTRA-PAIR/pair_e3b.h | 1 + src/MISC/pair_srp.cpp | 32 ++++++++++++++++++-------------- src/MISC/pair_srp.h | 1 + 6 files changed, 36 insertions(+), 17 deletions(-) diff --git a/doc/src/pair_e3b.rst b/doc/src/pair_e3b.rst index 87b052eb3d..f88a5331b9 100644 --- a/doc/src/pair_e3b.rst +++ b/doc/src/pair_e3b.rst @@ -50,8 +50,9 @@ Examples pair_style hybrid/overlay e3b 1 lj/cut/tip4p/long 1 2 1 1 0.15 8.5 pair_coeff * * e3b preset 2011 - labelmap atom 1 C 2 H 3 O 4 N 5 OW 6 HW pair_style e3b OW + labelmap atom 1 C 2 H 3 O 4 N 5 OW 6 HW + pair_coeff * * Ea 35.85 Eb -240.2 Ec 449.3 E2 108269.9 K3 1.907 K2 4.872 Rc3 5.2 Rc2 5.2 Rs 5.0 bondL 0.9572 Used in example input script: @@ -105,6 +106,11 @@ atom type is inferred from the ordering of the atoms. Each water molecule must have consecutive IDs with the oxygen first. This pair style does not test that this criteria is met. +.. note:: + + If using type labels, the type labels must be defined before calling + the :doc:`pair_coeff ` command. + The *pair_coeff* command must have at least one keyword/value pair, as described above. The *preset* keyword sets the potential parameters to the values used in :ref:`(Tainter 2011) ` or diff --git a/doc/src/pair_srp.rst b/doc/src/pair_srp.rst index d2b50185ee..b1c3c140d3 100644 --- a/doc/src/pair_srp.rst +++ b/doc/src/pair_srp.rst @@ -23,7 +23,7 @@ Syntax .. parsed-literal:: - *bptype* value = atom type for bond particles + *bptype* value = atom type (numeric or type label) for bond particles *exclude* value = *yes* or *no* Examples @@ -121,6 +121,11 @@ is used. between atom type *bptype* and all other types of atoms. An error will be flagged if :doc:`pair_style hybrid ` is not used. +.. note:: + + If using type labels, the type labels must be defined before calling + the :doc:`pair_coeff ` command. + The optional *exclude* keyword determines if forces are computed between first neighbor (directly connected) bonds. For a setting of *no*, first neighbor forces are computed; for *yes* they are not diff --git a/src/EXTRA-PAIR/pair_e3b.cpp b/src/EXTRA-PAIR/pair_e3b.cpp index 227bc4cd52..e62249025a 100644 --- a/src/EXTRA-PAIR/pair_e3b.cpp +++ b/src/EXTRA-PAIR/pair_e3b.cpp @@ -373,7 +373,7 @@ void PairE3B::allocateE3B() void PairE3B::settings(int narg, char **arg) { if (narg != 1) error->all(FLERR, "Illegal pair_style command"); - typeO = utils::expand_type_int(FLERR, arg[0], Atom::ATOM, lmp); + typeO_str = arg[0]; } /* ---------------------------------------------------------------------- @@ -387,6 +387,8 @@ void PairE3B::coeff(int narg, char **arg) //1=* 2=* 3/4=1st keyword/value if (narg < 4) error->all(FLERR, "There must be at least one keyword given to pair_coeff"); + typeO = utils::expand_type_int(FLERR, typeO_str, Atom::ATOM, lmp); + // clear setflag since coeff() called once with I,J = * * int n = atom->ntypes; for (int i = 1; i <= n; i++) diff --git a/src/EXTRA-PAIR/pair_e3b.h b/src/EXTRA-PAIR/pair_e3b.h index c61bb10798..e5a3293dbb 100644 --- a/src/EXTRA-PAIR/pair_e3b.h +++ b/src/EXTRA-PAIR/pair_e3b.h @@ -36,6 +36,7 @@ class PairE3B : public Pair { protected: //potential parameters + std::string typeO_str; int typeO; double ea, eb, ec; //three body energies double k3; //three body exponential decay (units inverse length) diff --git a/src/MISC/pair_srp.cpp b/src/MISC/pair_srp.cpp index 14237fd711..c75613b08a 100644 --- a/src/MISC/pair_srp.cpp +++ b/src/MISC/pair_srp.cpp @@ -353,9 +353,7 @@ void PairSRP::settings(int narg, char **arg) if (strcmp(arg[1],"*") == 0) { btype = 0; } else { - btype = utils::expand_type_int(FLERR, arg[1], Atom::BOND, lmp); - if ((btype > atom->nbondtypes) || (btype <= 0)) - error->all(FLERR,"Illegal pair_style command"); + btype_str = arg[1]; } // settings @@ -383,20 +381,10 @@ void PairSRP::settings(int narg, char **arg) iarg += 2; } else if (strcmp(arg[iarg],"bptype") == 0) { if (iarg+2 > narg) error->all(FLERR,"Illegal pair srp command"); - bptype = utils::inumeric(FLERR, arg[iarg+1], false, lmp); - if ((bptype < 1) || (bptype > atom->ntypes)) - error->all(FLERR,"Illegal bond particle type for srp"); + bptype_str = arg[iarg+1]; iarg += 2; } else error->all(FLERR,"Illegal pair srp command"); } - - // reset cutoffs if explicitly set - if (allocated) { - int i,j; - for (i = 1; i <= bptype; i++) - for (j = i; j <= bptype; j++) - if (setflag[i][j]) cut[i][j] = cut_global; - } } /* ---------------------------------------------------------------------- @@ -409,6 +397,22 @@ void PairSRP::coeff(int narg, char **arg) error->all(FLERR,"PairSRP: Incorrect args for pair coeff"); if (!allocated) allocate(); + btype = utils::expand_type_int(FLERR, btype_str, Atom::BOND, lmp); + if ((btype > atom->nbondtypes) || (btype <= 0)) + error->all(FLERR,"Illegal pair_style command"); + + bptype = utils::expand_type_int(FLERR, bptype_str, Atom::ATOM, lmp); + if ((bptype < 1) || (bptype > atom->ntypes)) + error->all(FLERR,"Illegal bond particle type for srp"); + + // reset cutoffs if explicitly set + if (allocated) { + int i,j; + for (i = 1; i <= bptype; i++) + for (j = i; j <= bptype; j++) + if (setflag[i][j]) cut[i][j] = cut_global; + } + // set ij bond-bond cutoffs int ilo, ihi, jlo, jhi; utils::bounds(FLERR,arg[0], 1, bptype, ilo, ihi, error); diff --git a/src/MISC/pair_srp.h b/src/MISC/pair_srp.h index 3fb1563728..159e3fbbfe 100644 --- a/src/MISC/pair_srp.h +++ b/src/MISC/pair_srp.h @@ -51,6 +51,7 @@ class PairSRP : public Pair { double **a0; double **srp; double cut_global; + std::string bptype_str, btype_str; int bptype; int btype; class Fix *f_srp; From 54dc7776f2a79908c8663a17238f54362728f979 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 8 Aug 2024 21:27:06 -0400 Subject: [PATCH 215/499] small grammar tweak --- doc/src/pair_meam.rst | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/doc/src/pair_meam.rst b/doc/src/pair_meam.rst index bafa9fb3c9..669ad86753 100644 --- a/doc/src/pair_meam.rst +++ b/doc/src/pair_meam.rst @@ -426,8 +426,8 @@ The *meam* and *meam/ms* pair styles are provided in the MEAM package. They are only enabled if LAMMPS was built with that package. See the :doc:`Build package ` page for more info. -The maximum number of elements, that can be read from the MEAM library -file, is determined at compile time. The default is 8. If you need +The maximum number of elements that can be read from the MEAM library +file is determined at compile time. The default is 8. If you need support for more elements, you have to change the the constant 'MAXELT' at the beginning of the file ``src/MEAM/meam.h`` and update/recompile LAMMPS. There is no limit on the number of atoms types. From 751d7f01970af4f591a4f9e438d1e32403ed9196 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 8 Aug 2024 21:27:44 -0400 Subject: [PATCH 216/499] improve error handling and reporting for MEAM user parameter file --- src/MEAM/pair_meam.cpp | 34 ++++++++++++++++++++++++---------- 1 file changed, 24 insertions(+), 10 deletions(-) diff --git a/src/MEAM/pair_meam.cpp b/src/MEAM/pair_meam.cpp index d9d2b53885..2acda76ccb 100644 --- a/src/MEAM/pair_meam.cpp +++ b/src/MEAM/pair_meam.cpp @@ -549,14 +549,14 @@ void PairMEAM::read_user_meam_file(const std::string &userfile) std::shared_ptr reader; - if (comm->me == 0) { reader = std::make_shared(lmp, userfile, "MEAM"); } + if (comm->me == 0) reader = std::make_shared(lmp, userfile, "MEAM"); // read settings // pass them one at a time to MEAM package // match strings to list of corresponding ints char *line = nullptr; char buffer[MAXLINE]; - + int lineno = 0; while (true) { int which; int nindex, index[3]; @@ -564,6 +564,7 @@ void PairMEAM::read_user_meam_file(const std::string &userfile) int nline; if (comm->me == 0) { line = reader->next_line(); + ++lineno; if (line == nullptr) { nline = -1; } else @@ -583,20 +584,32 @@ void PairMEAM::read_user_meam_file(const std::string &userfile) for (which = 0; which < nkeywords; which++) if (keyword == keywords[which]) break; if (which == nkeywords) - error->all(FLERR, "Keyword {} in MEAM parameter file not recognized", keyword); - - nindex = nparams - 2; - for (int i = 0; i < nindex; i++) index[i] = values.next_int() - 1; + error->all(FLERR, "Keyword {} in MEAM parameter file {}:{} not recognized", keyword, + userfile, lineno); + try { + nindex = nparams - 2; + for (int i = 0; i < nindex; i++) index[i] = values.next_int() - 1; + } catch (std::exception &e) { + error->all(FLERR, "Error parsing MEAM parameter file {}:{}: {}", userfile, lineno, e.what()); + } + // map lattce_meam value to an integer if (which == 4) { std::string lattice_type = values.next_string(); lattice_t latt; if (!MEAM::str_to_lat(lattice_type, false, latt)) - error->all(FLERR, "Unrecognized lattice type in MEAM parameter file: {}", lattice_type); + error->all(FLERR, "Unrecognized lattice type {} in MEAM parameter file {}:{}", + lattice_type, userfile, lineno); value = latt; - } else - value = values.next_double(); + } else { + try { + value = values.next_double(); + } catch (std::exception &e) { + error->all(FLERR, "Error parsing MEAM parameter file {}:{}: {}", userfile, lineno, + e.what()); + } + } // pass single setting to MEAM package @@ -606,7 +619,8 @@ void PairMEAM::read_user_meam_file(const std::string &userfile) const char *descr[] = {"has an unknown error", "is out of range (please report a bug)", "expected more indices", "has out of range element index"}; if ((errorflag < 0) || (errorflag > 3)) errorflag = 0; - error->all(FLERR, "Error in MEAM parameter file: keyword {} {}", keyword, descr[errorflag]); + error->all(FLERR, "Error in MEAM parameter file {}:{}: keyword {} {}", userfile, lineno, + keyword, descr[errorflag]); } } } From 2edc8dc1ac19f5a8215ed9ed2d947dc265c5c119 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 8 Aug 2024 21:40:20 -0400 Subject: [PATCH 217/499] do not copy internal "noinit" keyword to clipboard --- tools/lammps-gui/imageviewer.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/tools/lammps-gui/imageviewer.cpp b/tools/lammps-gui/imageviewer.cpp index 056881e502..67f6dd0e48 100644 --- a/tools/lammps-gui/imageviewer.cpp +++ b/tools/lammps-gui/imageviewer.cpp @@ -491,7 +491,7 @@ void ImageViewer::cmd_to_clipboard() QString dumpcmd = "dump viz "; dumpcmd += words[1] + " image 100 myimage-*.ppm"; for (int i = 4; i < modidx; ++i) - dumpcmd += blank + words[i]; + if (words[i] != "noinit") dumpcmd += blank + words[i]; dumpcmd += '\n'; dumpcmd += "dump_modify viz pad 9"; From 9ce75ac45a916f2705ffb3612ba32857239393c6 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 8 Aug 2024 21:40:39 -0400 Subject: [PATCH 218/499] remove menu entry to open web tutorial --- tools/lammps-gui/lammpsgui.ui | 3 --- 1 file changed, 3 deletions(-) diff --git a/tools/lammps-gui/lammpsgui.ui b/tools/lammps-gui/lammpsgui.ui index 64a9d85061..6f68bbcfb1 100644 --- a/tools/lammps-gui/lammpsgui.ui +++ b/tools/lammps-gui/lammpsgui.ui @@ -83,11 +83,8 @@ &Tutorials - - - From 800335fe2f0eb9f3074605723fd298e0b9d5dd40 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 8 Aug 2024 21:47:47 -0400 Subject: [PATCH 219/499] whitespace --- src/MEAM/pair_meam.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/MEAM/pair_meam.cpp b/src/MEAM/pair_meam.cpp index 2acda76ccb..8f5b415cd2 100644 --- a/src/MEAM/pair_meam.cpp +++ b/src/MEAM/pair_meam.cpp @@ -593,7 +593,7 @@ void PairMEAM::read_user_meam_file(const std::string &userfile) } catch (std::exception &e) { error->all(FLERR, "Error parsing MEAM parameter file {}:{}: {}", userfile, lineno, e.what()); } - + // map lattce_meam value to an integer if (which == 4) { std::string lattice_type = values.next_string(); From 28dc58a3896c9998d593646da35a663d1d5cc8d2 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 8 Aug 2024 21:56:58 -0400 Subject: [PATCH 220/499] add 2NN MEAM potential files for High-Entropy Alloys --- potentials/MoCoNiVFeAlCr_2nn.meam | 918 ++++++++++++++++++++++++++++++ potentials/library.meam | 2 +- potentials/library_2nn.meam | 25 + 3 files changed, 944 insertions(+), 1 deletion(-) create mode 100644 potentials/MoCoNiVFeAlCr_2nn.meam create mode 100644 potentials/library_2nn.meam diff --git a/potentials/MoCoNiVFeAlCr_2nn.meam b/potentials/MoCoNiVFeAlCr_2nn.meam new file mode 100644 index 0000000000..14d49404f9 --- /dev/null +++ b/potentials/MoCoNiVFeAlCr_2nn.meam @@ -0,0 +1,918 @@ +# DATE: 2024-08-08 UNITS: metal CONTRIBUTOR: Axel Kohlmeyer, akohlmey@gmail.com CITATION: Wang, J., Kwon, H., Kim, H.S. et al. A neural network model for high entropy alloy design. npj Comput Mater 9, 60 (2023). https://doi.org/10.1038/s41524-023-01010-x +rc = 4.8 +delr = 0.1 +augt1 = 0 +erose_form = 2 +ialloy = 2 +zbl(1,1) = 0 +nn2(1,1) = 1 +rho0(1) = 1.000 +Ec(1,1) = 6.810 +re(1,1) = 2.7250 +alpha(1,1) = 5.83817808 +repuls(1,1) = 0.00 +attrac(1,1) = 0.00 +Cmin(1,1,1) = 0.82 +Cmax(1,1,1) = 2.50 +zbl(2,2) = 0 +nn2(2,2) = 1 +rho0(2) = 1.000 +Ec(2,2) = 4.410 +re(2,2) = 2.5000 +alpha(2,2) = 5.23561475 +repuls(2,2) = 0.00 +attrac(2,2) = 0.00 +Cmin(2,2,2) = 0.49 +Cmax(2,2,2) = 2.00 +zbl(3,3) = 0 +nn2(3,3) = 1 +rho0(3) = 1.000 +Ec(3,3) = 4.450 +re(3,3) = 2.4900 +alpha(3,3) = 5.08421758 +repuls(3,3) = 0.05 +attrac(3,3) = 0.05 +Cmin(3,3,3) = 0.81 +Cmax(3,3,3) = 2.80 +zbl(4,4) = 0 +nn2(4,4) = 1 +rho0(4) = 1.000 +Ec(4,4) = 5.300 +re(4,4) = 2.6250 +alpha(4,4) = 4.81370392 +repuls(4,4) = 0.00 +attrac(4,4) = 0.00 +Cmin(4,4,4) = 0.49 +Cmax(4,4,4) = 2.80 +zbl(5,5) = 0 +nn2(5,5) = 1 +rho0(5) = 1.000 +Ec(5,5) = 4.290 +re(5,5) = 2.4800 +alpha(5,5) = 5.15716154 +repuls(5,5) = 0.05 +attrac(5,5) = 0.05 +Cmin(5,5,5) = 0.36 +Cmax(5,5,5) = 2.80 +zbl(6,6) = 0 +nn2(6,6) = 1 +rho0(6) = 1.000 +Ec(6,6) = 3.360 +re(6,6) = 2.8600 +alpha(6,6) = 4.68559768 +repuls(6,6) = 0.05 +attrac(6,6) = 0.05 +Cmin(6,6,6) = 0.49 +Cmax(6,6,6) = 2.80 +zbl(7,7) = 0 +nn2(7,7) = 1 +rho0(7) = 1.000 +Ec(7,7) = 4.100 +re(7,7) = 2.4950 +alpha(7,7) = 5.58007164 +repuls(7,7) = 0.10 +attrac(7,7) = 0.02 +Cmin(7,7,7) = 0.71 +Cmax(7,7,7) = 2.80 +zbl(1,2) = 0 +nn2(1,2) = 1 +lattce(1,2) = 'b2' +Ec(1,2) = 5.6550 +re(1,2) = 2.52000 +alpha(1,2) = 5.60086116 +repuls(1,2) = 0.0000 +attrac(1,2) = 0.0000 +Cmin(1,1,2) = 0.90 +Cmin(2,2,1) = 0.49 +Cmin(1,2,1) = 0.64 +Cmin(2,1,1) = 0.64 +Cmin(1,2,2) = 0.64 +Cmin(2,1,2) = 0.64 +Cmax(1,1,2) = 2.80 +Cmax(2,2,1) = 2.40 +Cmax(1,2,1) = 1.80 +Cmax(2,1,1) = 1.80 +Cmax(1,2,2) = 1.00 +Cmax(2,1,2) = 1.00 +zbl(1,3) = 0 +nn2(1,3) = 1 +lattce(1,3) = 'b2' +Ec(1,3) = 5.6320 +re(1,3) = 2.55000 +alpha(1,3) = 5.58643786 +repuls(1,3) = 0.0250 +attrac(1,3) = 0.0250 +Cmin(1,1,3) = 0.32 +Cmin(3,3,1) = 1.01 +Cmin(1,3,1) = 1.76 +Cmin(3,1,1) = 1.76 +Cmin(1,3,3) = 0.81 +Cmin(3,1,3) = 0.81 +Cmax(1,1,3) = 2.70 +Cmax(3,3,1) = 1.85 +Cmax(1,3,1) = 2.65 +Cmax(3,1,1) = 2.65 +Cmax(1,3,3) = 2.65 +Cmax(3,1,3) = 2.65 +zbl(1,4) = 0 +nn2(1,4) = 1 +lattce(1,4) = 'b2' +Ec(1,4) = 5.9850 +re(1,4) = 2.65480 +alpha(1,4) = 5.34338663 +repuls(1,4) = 0.0000 +attrac(1,4) = 0.0000 +Cmin(1,1,4) = 0.93 +Cmin(4,4,1) = 0.39 +Cmin(1,4,1) = 0.04 +Cmin(4,1,1) = 0.04 +Cmin(1,4,4) = 0.16 +Cmin(4,1,4) = 0.16 +Cmax(1,1,4) = 2.80 +Cmax(4,4,1) = 2.80 +Cmax(1,4,1) = 2.50 +Cmax(4,1,1) = 2.50 +Cmax(1,4,4) = 2.50 +Cmax(4,1,4) = 2.50 +zbl(1,5) = 0 +nn2(1,5) = 1 +lattce(1,5) = 'l12' +Ec(1,5) = 6.0675 +re(1,5) = 2.74000 +alpha(1,5) = 5.87549822 +repuls(1,5) = 0.0125 +attrac(1,5) = 0.0125 +Cmin(1,1,5) = 0.64 +Cmin(5,5,1) = 0.36 +Cmin(1,5,1) = 0.57 +Cmin(5,1,1) = 0.57 +Cmin(1,5,5) = 0.57 +Cmin(5,1,5) = 0.57 +Cmax(1,1,5) = 2.80 +Cmax(5,5,1) = 2.80 +Cmax(1,5,1) = 2.80 +Cmax(5,1,1) = 2.80 +Cmax(1,5,5) = 2.80 +Cmax(5,1,5) = 2.80 +zbl(1,6) = 0 +nn2(1,6) = 1 +lattce(1,6) = 'b2' +Ec(1,6) = 5.4800 +re(1,6) = 2.71450 +alpha(1,6) = 5.70174422 +repuls(1,6) = 0.0250 +attrac(1,6) = 0.0250 +Cmin(1,1,6) = 0.82 +Cmin(6,6,1) = 0.49 +Cmin(1,6,1) = 0.64 +Cmin(6,1,1) = 0.64 +Cmin(1,6,6) = 0.64 +Cmin(6,1,6) = 0.64 +Cmax(1,1,6) = 2.50 +Cmax(6,6,1) = 2.80 +Cmax(1,6,1) = 2.80 +Cmax(6,1,1) = 2.80 +Cmax(1,6,6) = 2.80 +Cmax(6,1,6) = 2.80 +zbl(1,7) = 0 +nn2(1,7) = 1 +lattce(1,7) = 'b2' +Ec(1,7) = 5.4100 +re(1,7) = 2.61000 +alpha(1,7) = 5.68832966 +repuls(1,7) = 0.05 +attrac(1,7) = 0.01 +Cmin(1,1,7) = 0.82 +Cmin(7,7,1) = 0.71 +Cmin(1,7,1) = 0.76 +Cmin(7,1,1) = 0.76 +Cmin(1,7,7) = 0.76 +Cmin(7,1,7) = 0.76 +Cmax(1,1,7) = 2.50 +Cmax(7,7,1) = 2.80 +Cmax(1,7,1) = 2.65 +Cmax(7,1,1) = 2.65 +Cmax(1,7,7) = 2.65 +Cmax(7,1,7) = 2.65 +zbl(2,3) = 0 +nn2(2,3) = 1 +lattce(2,3) = 'b2' +Ec(2,3) = 4.3100 +re(2,3) = 2.43000 +alpha(2,3) = 5.19486200 +repuls(2,3) = 0.0250 +attrac(2,3) = 0.0250 +Cmin(2,2,3) = 0.49 +Cmin(3,3,2) = 0.81 +Cmin(2,3,2) = 0.64 +Cmin(3,2,2) = 0.64 +Cmin(2,3,3) = 0.64 +Cmin(3,2,3) = 0.64 +Cmax(2,2,3) = 2.80 +Cmax(3,3,2) = 2.80 +Cmax(2,3,2) = 2.80 +Cmax(3,2,2) = 2.80 +Cmax(2,3,3) = 2.80 +Cmax(3,2,3) = 2.80 + +zbl(2,4) = 0 +nn2(2,4) = 1 +lattce(2,4) = 'l12' +Ec(2,4) = 4.7725 +re(2,4) = 2.51100 +alpha(2,4) = 4.94121413 +repuls(2,4) = 0.0000 +attrac(2,4) = 0.0000 +Cmin(2,2,4) = 0.14 +Cmin(4,4,2) = 1.20 +Cmin(2,4,2) = 0.20 +Cmin(4,2,2) = 0.20 +Cmin(2,4,4) = 0.49 +Cmin(4,2,4) = 0.49 +Cmax(2,2,4) = 2.80 +Cmax(4,4,2) = 2.80 +Cmax(2,4,2) = 1.96 +Cmax(4,2,2) = 1.96 +Cmax(2,4,4) = 2.80 +Cmax(4,2,4) = 2.80 +zbl(2,5) = 0 +nn2(2,5) = 1 +lattce(2,5) = 'b2' +Ec(2,5) = 4.4400 +re(2,5) = 2.47270 +alpha(2,5) = 5.65470181 +repuls(2,5) = 0.0250 +attrac(2,5) = 0.0250 +Cmin(2,2,5) = 0.49 +Cmin(5,5,2) = 0.81 +Cmin(2,5,2) = 0.422500 +Cmin(5,2,2) = 0.422500 +Cmin(2,5,5) = 0.422500 +Cmin(5,2,5) = 0.422500 +Cmax(2,2,5) = 1.44 +Cmax(5,5,2) = 2.00 +Cmax(2,5,2) = 2.00 +Cmax(5,2,2) = 2.00 +Cmax(2,5,5) = 2.00 +Cmax(5,2,5) = 2.00 +zbl(2,6) = 0 +nn2(2,6) = 1 +lattce(2,6) = 'b2' +Ec(2,6) = 4.4500 +re(2,6) = 2.47680 +alpha(2,6) = 4.89086013 +repuls(2,6) = 0.0250 +attrac(2,6) = 0.0250 +Cmin(2,2,6) = 0.49 +Cmin(6,6,2) = 1.10 +Cmin(2,6,2) = 0.490000 +Cmin(6,2,2) = 0.490000 +Cmin(2,6,6) = 0.490000 +Cmin(6,2,6) = 0.490000 +Cmax(2,2,6) = 2.00 +Cmax(6,6,2) = 2.80 +Cmax(2,6,2) = 2.80 +Cmax(6,2,2) = 2.80 +Cmax(2,6,6) = 2.80 +Cmax(6,2,6) = 2.80 +zbl(2,7) = 0 +nn2(2,7) = 1 +lattce(2,7) = 'b2' +Ec(2,7) = 4.1750 +re(2,7) = 2.44000 +alpha(2,7) = 5.38091823 +repuls(2,7) = 0.0500 +attrac(2,7) = 0.0100 +Cmin(2,2,7) = 0.49 +Cmin(7,7,2) = 0.73 +Cmin(2,7,2) = 2.00 +Cmin(7,2,2) = 2.00 +Cmin(2,7,7) = 2.00 +Cmin(7,2,7) = 2.00 +Cmax(2,2,7) = 2.80 +Cmax(7,7,2) = 2.80 +Cmax(2,7,2) = 2.80 +Cmax(7,2,2) = 2.80 +Cmax(2,7,7) = 2.80 +Cmax(7,2,7) = 2.80 +zbl(3,4) = 0 +nn2(3,4) = 1 +lattce(3,4) = 'l12' +Ec(3,4) = 4.7575 +re(3,4) = 2.54800 +alpha(3,4) = 5.32204421 +repuls(3,4) = 0.0375 +attrac(3,4) = 0.0375 +Cmin(3,3,4) = 0.81 +Cmin(4,4,3) = 1.00 +Cmin(3,4,3) = 1.00 +Cmin(4,3,3) = 1.00 +Cmin(3,4,4) = 1.00 +Cmin(4,3,4) = 1.00 +Cmax(3,3,4) = 2.80 +Cmax(4,4,3) = 1.44 +Cmax(3,4,3) = 1.44 +Cmax(4,3,3) = 1.44 +Cmax(3,4,4) = 1.44 +Cmax(4,3,4) = 1.44 +zbl(3,5) = 0 +nn2(3,5) = 1 +lattce(3,5) = 'l12' +Ec(3,5) = 4.4960 +re(3,5) = 2.51300 +alpha(3,5) = 5.07820562 +repuls(3,5) = 0.0500 +attrac(3,5) = 0.0500 +Cmin(3,3,5) = 0.63 +Cmin(5,5,3) = 0.36 +Cmin(3,5,3) = 0.56 +Cmin(5,3,3) = 0.56 +Cmin(3,5,5) = 0.56 +Cmin(5,3,5) = 0.56 +Cmax(3,3,5) = 1.44 +Cmax(5,5,3) = 1.44 +Cmax(3,5,3) = 2.80 +Cmax(5,3,3) = 2.80 +Cmax(3,5,5) = 2.80 +Cmax(5,3,5) = 2.80 +zbl(3,6) = 0 +nn2(3,6) = 1 +lattce(3,6) = 'b2' +Ec(3,6) = 4.5307 +re(3,6) = 2.49160 +alpha(3,6) = 4.82953835 +repuls(3,6) = 0.0500 +attrac(3,6) = 0.0500 +Cmin(3,3,6) = 1.60 +Cmin(6,6,3) = 0.49 +Cmin(3,6,3) = 0.640000 +Cmin(6,3,3) = 0.640000 +Cmin(3,6,6) = 0.640000 +Cmin(6,3,6) = 0.640000 +Cmax(3,3,6) = 2.80 +Cmax(6,6,3) = 2.80 +Cmax(3,6,3) = 1.44 +Cmax(6,3,3) = 1.44 +Cmax(3,6,6) = 2.80 +Cmax(6,3,6) = 2.80 +zbl(3,7) = 0 +nn2(3,7) = 1 +lattce(3,7) = 'l12' +Ec(3,7) = 4.3425 +re(3,7) = 2.50500 +alpha(3,7) = 5.20198292 +repuls(3,7) = 0.0625 +attrac(3,7) = 0.0425 +Cmin(3,3,7) = 0.81 +Cmin(7,7,3) = 1.00 +Cmin(3,7,3) = 0.76 +Cmin(7,3,3) = 0.76 +Cmin(3,7,7) = 0.76 +Cmin(7,3,7) = 0.76 +Cmax(3,3,7) = 2.80 +Cmax(7,7,3) = 2.80 +Cmax(3,7,3) = 2.80 +Cmax(7,3,3) = 2.80 +Cmax(3,7,7) = 2.80 +Cmax(7,3,7) = 2.80 +zbl(4,5) = 0 +nn2(4,5) = 1 +lattce(4,5) = 'b2' +Ec(4,5) = 4.9130 +re(4,5) = 2.52000 +alpha(4,5) = 4.82086228 +repuls(4,5) = 0.0250 +attrac(4,5) = 0.0250 +Cmin(4,4,5) = 0.36 +Cmin(5,5,4) = 0.81 +Cmin(4,5,4) = 0.36 +Cmin(5,4,4) = 0.36 +Cmin(4,5,5) = 0.80 +Cmin(5,4,5) = 0.80 +Cmax(4,4,5) = 2.80 +Cmax(5,5,4) = 2.80 +Cmax(4,5,4) = 2.80 +Cmax(5,4,4) = 2.80 +Cmax(4,5,5) = 2.80 +Cmax(5,4,5) = 2.80 +zbl(4,6) = 0 +nn2(4,6) = 1 +lattce(4,6) = 'b1' +Ec(4,6) = 3.9600 +re(4,6) = 2.67800 +alpha(4,6) = 5.67183077 +repuls(4,6) = 0.0250 +attrac(4,6) = 0.0250 +Cmin(4,4,6) = 0.49 +Cmin(6,6,4) = 0.36 +Cmin(4,6,4) = 0.25 +Cmin(6,4,4) = 0.25 +Cmin(4,6,6) = 0.49 +Cmin(6,4,6) = 0.49 +Cmax(4,4,6) = 2.80 +Cmax(6,6,4) = 2.80 +Cmax(4,6,4) = 2.80 +Cmax(6,4,4) = 2.80 +Cmax(4,6,6) = 2.80 +Cmax(6,4,6) = 2.80 +zbl(4,7) = 0 +nn2(4,7) = 1 +lattce(4,7) = 'b2' +Ec(4,7) = 4.7300 +re(4,7) = 2.56000 +alpha(4,7) = 5.15933838 +repuls(4,7) = 0.05 +attrac(4,7) = 0.01 +Cmin(4,4,7) = 0.50 +Cmin(7,7,4) = 0.40 +Cmin(4,7,4) = 0.59 +Cmin(7,4,4) = 0.59 +Cmin(4,7,7) = 0.59 +Cmin(7,4,7) = 0.59 +Cmax(4,4,7) = 2.80 +Cmax(7,7,4) = 2.80 +Cmax(4,7,4) = 2.80 +Cmax(7,4,4) = 2.80 +Cmax(4,7,7) = 2.80 +Cmax(7,4,7) = 2.80 +zbl(5,6) = 0 +nn2(5,6) = 1 +lattce(5,6) = 'l12' +Ec(5,6) = 4.2375 +re(5,6) = 2.59000 +alpha(5,6) = 4.93572094 +repuls(5,6) = 0.0500 +attrac(5,6) = 0.0500 +Cmin(5,5,6) = 0.36 +Cmin(6,6,5) = 1.21 +Cmin(5,6,5) = 1.00 +Cmin(6,5,5) = 1.00 +Cmin(5,6,6) = 0.422500 +Cmin(6,5,6) = 0.422500 +Cmax(5,5,6) = 2.80 +Cmax(6,6,5) = 2.80 +Cmax(5,6,5) = 2.80 +Cmax(6,5,5) = 2.80 +Cmax(5,6,6) = 2.80 +Cmax(6,5,6) = 2.80 +zbl(5,7) = 0 +nn2(5,7) = 1 +lattce(5,7) = 'b2' +Ec(5,7) = 4.0980 +re(5,7) = 2.48750 +alpha(5,7) = 5.43004072 +repuls(5,7) = 0.0750 +attrac(5,7) = 0.0350 +Cmin(5,5,7) = 0.36 +Cmin(7,7,5) = 0.71 +Cmin(5,7,5) = 0.52 +Cmin(7,5,5) = 0.52 +Cmin(5,7,7) = 0.52 +Cmin(7,5,7) = 0.52 +Cmax(5,5,7) = 2.80 +Cmax(7,7,5) = 2.80 +Cmax(5,7,5) = 2.80 +Cmax(7,5,5) = 2.80 +Cmax(5,7,7) = 2.80 +Cmax(7,5,7) = 2.80 +zbl(6,7) = 0 +nn2(6,7) = 1 +lattce(6,7) = 'l12' +Ec(6,7) = 3.6090 +re(6,7) = 2.72300 +alpha(6,7) = 5.02063218 +repuls(6,7) = 0.0625 +attrac(6,7) = 0.0425 +Cmin(6,6,7) = 2.18 +Cmin(7,7,6) = 1.60 +Cmin(6,7,6) = 0.77 +Cmin(7,6,6) = 0.77 +Cmin(6,7,7) = 2.70 +Cmin(7,6,7) = 2.70 +Cmax(6,6,7) = 3.73 +Cmax(7,7,6) = 2.94 +Cmax(6,7,6) = 2.40 +Cmax(7,6,6) = 2.40 +Cmax(6,7,7) = 3.19 +Cmax(7,6,7) = 3.19 +Cmin(1,2,3) = 0.72 +Cmin(2,1,3) = 0.72 +Cmin(1,3,2) = 0.72 +Cmin(3,1,2) = 0.72 +Cmin(2,3,1) = 0.73 +Cmin(3,2,1) = 0.73 +Cmax(1,2,3) = 1.73 +Cmax(2,1,3) = 1.73 +Cmax(1,3,2) = 1.73 +Cmax(3,1,2) = 1.73 +Cmax(2,3,1) = 2.12 +Cmax(3,2,1) = 2.12 +Cmin(1,2,4) = 0.36 +Cmin(2,1,4) = 0.36 +Cmin(1,4,2) = 0.36 +Cmin(4,1,2) = 0.36 +Cmin(2,4,1) = 0.44 +Cmin(4,2,1) = 0.44 +Cmax(1,2,4) = 1.67 +Cmax(2,1,4) = 1.67 +Cmax(1,4,2) = 1.67 +Cmax(4,1,2) = 1.67 +Cmax(2,4,1) = 2.60 +Cmax(4,2,1) = 2.60 +Cmin(1,2,5) = 0.60 +Cmin(2,1,5) = 0.60 +Cmin(1,5,2) = 0.60 +Cmin(5,1,2) = 0.60 +Cmin(2,5,1) = 0.42 +Cmin(5,2,1) = 0.42 +Cmax(1,2,5) = 1.79 +Cmax(2,1,5) = 1.79 +Cmax(1,5,2) = 1.79 +Cmax(5,1,2) = 1.79 +Cmax(2,5,1) = 2.60 +Cmax(5,2,1) = 2.60 +Cmin(1,2,6) = 0.64 +Cmin(2,1,6) = 0.64 +Cmin(1,6,2) = 0.56 +Cmin(6,1,2) = 0.56 +Cmin(2,6,1) = 0.56 +Cmin(6,2,1) = 0.56 +Cmax(1,2,6) = 2.24 +Cmax(2,1,6) = 2.24 +Cmax(1,6,2) = 2.80 +Cmax(6,1,2) = 2.80 +Cmax(2,6,1) = 2.80 +Cmax(6,2,1) = 2.80 +Cmin(1,2,7) = 1.23 +Cmin(2,1,7) = 1.23 +Cmin(1,7,2) = 0.81 +Cmin(7,1,2) = 0.81 +Cmin(2,7,1) = 1.23 +Cmin(7,2,1) = 1.23 +Cmax(1,2,7) = 2.27 +Cmax(2,1,7) = 2.27 +Cmax(1,7,2) = 2.80 +Cmax(7,1,2) = 2.80 +Cmax(2,7,1) = 2.27 +Cmax(7,2,1) = 2.27 +Cmin(1,3,4) = 0.42 +Cmin(3,1,4) = 0.42 +Cmin(1,4,3) = 0.42 +Cmin(4,1,3) = 0.42 +Cmin(3,4,1) = 0.66 +Cmin(4,3,1) = 0.66 +Cmax(1,3,4) = 2.57 +Cmax(3,1,4) = 2.57 +Cmax(1,4,3) = 2.57 +Cmax(4,1,3) = 2.57 +Cmax(3,4,1) = 2.30 +Cmax(4,3,1) = 2.30 +Cmin(1,3,5) = 0.68 +Cmin(3,1,5) = 0.68 +Cmin(1,5,3) = 0.68 +Cmin(5,1,3) = 0.68 +Cmin(3,5,1) = 0.64 +Cmin(5,3,1) = 0.64 +Cmax(1,3,5) = 2.72 +Cmax(3,1,5) = 2.72 +Cmax(1,5,3) = 2.72 +Cmax(5,1,3) = 2.72 +Cmax(3,5,1) = 2.30 +Cmax(5,3,1) = 2.30 +Cmin(1,3,6) = 1.18 +Cmin(3,1,6) = 1.18 +Cmin(1,6,3) = 0.64 +Cmin(6,1,3) = 0.64 +Cmin(3,6,1) = 0.64 +Cmin(6,3,1) = 0.64 +Cmax(1,3,6) = 2.65 +Cmax(3,1,6) = 2.65 +Cmax(1,6,3) = 2.06 +Cmax(6,1,3) = 2.06 +Cmax(3,6,1) = 2.06 +Cmax(6,3,1) = 2.06 +Cmin(1,3,7) = 1.21 +Cmin(3,1,7) = 1.21 +Cmin(1,7,3) = 0.61 +Cmin(7,1,3) = 0.61 +Cmin(3,7,1) = 1.21 +Cmin(7,3,1) = 1.21 +Cmax(1,3,7) = 2.72 +Cmax(3,1,7) = 2.72 +Cmax(1,7,3) = 2.75 +Cmax(7,1,3) = 2.75 +Cmax(3,7,1) = 2.72 +Cmax(7,3,1) = 2.72 +Cmin(1,4,5) = 0.33 +Cmin(4,1,5) = 0.33 +Cmin(1,5,4) = 0.33 +Cmin(5,1,4) = 0.33 +Cmin(4,5,1) = 0.37 +Cmin(5,4,1) = 0.37 +Cmax(1,4,5) = 2.65 +Cmax(4,1,5) = 2.65 +Cmax(1,5,4) = 2.65 +Cmax(5,1,4) = 2.65 +Cmax(4,5,1) = 2.80 +Cmax(5,4,1) = 2.80 +Cmin(1,4,6) = 0.64 +Cmin(4,1,6) = 0.64 +Cmin(1,6,4) = 0.42 +Cmin(6,1,4) = 0.42 +Cmin(4,6,1) = 0.42 +Cmin(6,4,1) = 0.42 +Cmax(1,4,6) = 2.65 +Cmax(4,1,6) = 2.65 +Cmax(1,6,4) = 2.80 +Cmax(6,1,4) = 2.80 +Cmax(4,6,1) = 2.80 +Cmax(6,4,1) = 2.80 +Cmin(1,4,7) = 0.23 +Cmin(4,1,7) = 0.23 +Cmin(1,7,4) = 0.64 +Cmin(7,1,4) = 0.64 +Cmin(4,7,1) = 0.23 +Cmin(7,4,1) = 0.23 +Cmax(1,4,7) = 2.65 +Cmax(4,1,7) = 2.65 +Cmax(1,7,4) = 2.80 +Cmax(7,1,4) = 2.80 +Cmax(4,7,1) = 2.65 +Cmax(7,4,1) = 2.65 +Cmin(1,5,6) = 0.57 +Cmin(5,1,6) = 0.57 +Cmin(1,6,5) = 0.81 +Cmin(6,1,5) = 0.81 +Cmin(5,6,1) = 0.81 +Cmin(6,5,1) = 0.81 +Cmax(1,5,6) = 2.65 +Cmax(5,1,6) = 2.65 +Cmax(1,6,5) = 2.80 +Cmax(6,1,5) = 2.80 +Cmax(5,6,1) = 2.80 +Cmax(6,5,1) = 2.80 +Cmin(1,5,7) = 0.54 +Cmin(5,1,7) = 0.54 +Cmin(1,7,5) = 0.67 +Cmin(7,1,5) = 0.67 +Cmin(5,7,1) = 0.54 +Cmin(7,5,1) = 0.54 +Cmax(1,5,7) = 2.80 +Cmax(5,1,7) = 2.80 +Cmax(1,7,5) = 2.80 +Cmax(7,1,5) = 2.80 +Cmax(5,7,1) = 2.80 +Cmax(7,5,1) = 2.80 +Cmin(1,6,7) = 1.49 +Cmin(6,1,7) = 1.49 +Cmin(1,7,6) = 1.18 +Cmin(7,1,6) = 1.18 +Cmin(6,7,1) = 1.49 +Cmin(7,6,1) = 1.49 +Cmax(1,6,7) = 2.99 +Cmax(6,1,7) = 2.99 +Cmax(1,7,6) = 2.72 +Cmax(7,1,6) = 2.72 +Cmax(6,7,1) = 2.99 +Cmax(7,6,1) = 2.99 +Cmin(2,3,4) = 0.41 +Cmin(3,2,4) = 0.41 +Cmin(2,4,3) = 0.52 +Cmin(4,2,3) = 0.52 +Cmin(3,4,2) = 0.52 +Cmin(4,3,2) = 0.52 +Cmax(2,3,4) = 2.80 +Cmax(3,2,4) = 2.80 +Cmax(2,4,3) = 1.69 +Cmax(4,2,3) = 1.69 +Cmax(3,4,2) = 1.69 +Cmax(4,3,2) = 1.69 +Cmin(2,3,5) = 0.56 +Cmin(3,2,5) = 0.56 +Cmin(2,5,3) = 0.49 +Cmin(5,2,3) = 0.49 +Cmin(3,5,2) = 0.49 +Cmin(5,3,2) = 0.49 +Cmax(2,3,5) = 1.44 +Cmax(3,2,5) = 1.44 +Cmax(2,5,3) = 2.38 +Cmax(5,2,3) = 2.38 +Cmax(3,5,2) = 2.38 +Cmax(5,3,2) = 2.38 +Cmin(2,3,6) = 0.97 +Cmin(3,2,6) = 0.97 +Cmin(2,6,3) = 0.56 +Cmin(6,2,3) = 0.56 +Cmin(3,6,2) = 0.56 +Cmin(6,3,2) = 0.56 +Cmax(2,3,6) = 2.38 +Cmax(3,2,6) = 2.38 +Cmax(2,6,3) = 2.06 +Cmax(6,2,3) = 2.06 +Cmax(3,6,2) = 2.06 +Cmax(6,3,2) = 2.06 +Cmin(2,3,7) = 0.64 +Cmin(3,2,7) = 0.64 +Cmin(2,7,3) = 1.31 +Cmin(7,2,3) = 1.31 +Cmin(3,7,2) = 1.31 +Cmin(7,3,2) = 1.31 +Cmax(2,3,7) = 2.80 +Cmax(3,2,7) = 2.80 +Cmax(2,7,3) = 2.80 +Cmax(7,2,3) = 2.80 +Cmax(3,7,2) = 2.80 +Cmax(7,3,2) = 2.80 +Cmin(2,4,5) = 0.46 +Cmin(4,2,5) = 0.46 +Cmin(2,5,4) = 0.46 +Cmin(5,2,4) = 0.46 +Cmin(4,5,2) = 1.00 +Cmin(5,4,2) = 1.00 +Cmax(2,4,5) = 2.38 +Cmax(4,2,5) = 2.38 +Cmax(2,5,4) = 2.38 +Cmax(5,2,4) = 2.38 +Cmax(4,5,2) = 2.38 +Cmax(5,4,2) = 2.38 +Cmin(2,4,6) = 0.49 +Cmin(4,2,6) = 0.49 +Cmin(2,6,4) = 0.36 +Cmin(6,2,4) = 0.36 +Cmin(4,6,2) = 0.36 +Cmin(6,4,2) = 0.36 +Cmax(2,4,6) = 2.38 +Cmax(4,2,6) = 2.38 +Cmax(2,6,4) = 2.80 +Cmax(6,2,4) = 2.80 +Cmax(4,6,2) = 2.80 +Cmax(6,4,2) = 2.80 +Cmin(2,4,7) = 1.12 +Cmin(4,2,7) = 1.12 +Cmin(2,7,4) = 1.12 +Cmin(7,2,4) = 1.12 +Cmin(4,7,2) = 0.95 +Cmin(7,4,2) = 0.95 +Cmax(2,4,7) = 2.80 +Cmax(4,2,7) = 2.80 +Cmax(2,7,4) = 2.80 +Cmax(7,2,4) = 2.80 +Cmax(4,7,2) = 2.80 +Cmax(7,4,2) = 2.80 +Cmin(2,5,6) = 0.42 +Cmin(5,2,6) = 0.42 +Cmin(2,6,5) = 0.72 +Cmin(6,2,5) = 0.72 +Cmin(5,6,2) = 0.72 +Cmin(6,5,2) = 0.72 +Cmax(2,5,6) = 2.38 +Cmax(5,2,6) = 2.38 +Cmax(2,6,5) = 2.80 +Cmax(6,2,5) = 2.80 +Cmax(5,6,2) = 2.80 +Cmax(6,5,2) = 2.80 +Cmin(2,5,7) = 1.07 +Cmin(5,2,7) = 1.07 +Cmin(2,7,5) = 1.07 +Cmin(7,2,5) = 1.07 +Cmin(5,7,2) = 0.77 +Cmin(7,5,2) = 0.77 +Cmax(2,5,7) = 2.38 +Cmax(5,2,7) = 2.38 +Cmax(2,7,5) = 2.38 +Cmax(7,2,5) = 2.38 +Cmax(5,7,2) = 2.38 +Cmax(7,5,2) = 2.38 +Cmin(2,6,7) = 1.37 +Cmin(6,2,7) = 1.37 +Cmin(2,7,6) = 0.97 +Cmin(7,2,6) = 0.97 +Cmin(6,7,2) = 1.37 +Cmin(7,6,2) = 1.37 +Cmax(2,6,7) = 2.99 +Cmax(6,2,7) = 2.99 +Cmax(2,7,6) = 2.45 +Cmax(7,2,6) = 2.45 +Cmax(6,7,2) = 2.99 +Cmax(7,6,2) = 2.99 +Cmin(3,4,5) = 0.76 +Cmin(4,3,5) = 0.76 +Cmin(3,5,4) = 0.76 +Cmin(5,3,4) = 0.76 +Cmin(4,5,3) = 0.64 +Cmin(5,4,3) = 0.64 +Cmax(3,4,5) = 2.06 +Cmax(4,3,5) = 2.06 +Cmax(3,5,4) = 2.06 +Cmax(5,3,4) = 2.06 +Cmax(4,5,3) = 1.44 +Cmax(5,4,3) = 1.44 +Cmin(3,4,6) = 0.97 +Cmin(4,3,6) = 0.97 +Cmin(3,6,4) = 0.42 +Cmin(6,3,4) = 0.42 +Cmin(4,6,3) = 0.42 +Cmin(6,4,3) = 0.42 +Cmax(3,4,6) = 2.80 +Cmax(4,3,6) = 2.80 +Cmax(3,6,4) = 2.06 +Cmax(6,3,4) = 2.06 +Cmax(4,6,3) = 2.06 +Cmax(6,4,3) = 2.06 +Cmin(3,4,7) = 0.88 +Cmin(4,3,7) = 0.88 +Cmin(3,7,4) = 0.88 +Cmin(7,3,4) = 0.88 +Cmin(4,7,3) = 1.00 +Cmin(7,4,3) = 1.00 +Cmax(3,4,7) = 2.06 +Cmax(4,3,7) = 2.06 +Cmax(3,7,4) = 2.06 +Cmax(7,3,4) = 2.06 +Cmax(4,7,3) = 2.06 +Cmax(7,4,3) = 2.06 +Cmin(3,5,6) = 0.87 +Cmin(5,3,6) = 0.87 +Cmin(3,6,5) = 0.81 +Cmin(6,3,5) = 0.81 +Cmin(5,6,3) = 0.81 +Cmin(6,5,3) = 0.81 +Cmax(3,5,6) = 2.80 +Cmax(5,3,6) = 2.80 +Cmax(3,6,5) = 2.06 +Cmax(6,3,5) = 2.06 +Cmax(5,6,3) = 2.06 +Cmax(6,5,3) = 2.06 +Cmin(3,5,7) = 0.66 +Cmin(5,3,7) = 0.66 +Cmin(3,7,5) = 0.66 +Cmin(7,3,5) = 0.66 +Cmin(5,7,3) = 0.64 +Cmin(7,5,3) = 0.64 +Cmax(3,5,7) = 2.80 +Cmax(5,3,7) = 2.80 +Cmax(3,7,5) = 2.80 +Cmax(7,3,5) = 2.80 +Cmax(5,7,3) = 2.06 +Cmax(7,5,3) = 2.06 +Cmin(3,6,7) = 1.49 +Cmin(6,3,7) = 1.49 +Cmin(3,7,6) = 1.60 +Cmin(7,3,6) = 1.60 +Cmin(6,7,3) = 1.49 +Cmin(7,6,3) = 1.49 +Cmax(3,6,7) = 2.23 +Cmax(6,3,7) = 2.23 +Cmax(3,7,6) = 2.87 +Cmax(7,3,6) = 2.87 +Cmax(6,7,3) = 2.23 +Cmax(7,6,3) = 2.23 +Cmin(4,5,6) = 0.42 +Cmin(5,4,6) = 0.42 +Cmin(4,6,5) = 0.56 +Cmin(6,4,5) = 0.56 +Cmin(5,6,4) = 0.56 +Cmin(6,5,4) = 0.56 +Cmax(4,5,6) = 2.80 +Cmax(5,4,6) = 2.80 +Cmax(4,6,5) = 2.80 +Cmax(6,4,5) = 2.80 +Cmax(5,6,4) = 2.80 +Cmax(6,5,4) = 2.80 +Cmin(4,5,7) = 0.69 +Cmin(5,4,7) = 0.69 +Cmin(4,7,5) = 0.69 +Cmin(7,4,5) = 0.69 +Cmin(5,7,4) = 0.59 +Cmin(7,5,4) = 0.59 +Cmax(4,5,7) = 2.80 +Cmax(5,4,7) = 2.80 +Cmax(4,7,5) = 2.80 +Cmax(7,4,5) = 2.80 +Cmax(5,7,4) = 2.80 +Cmax(7,5,4) = 2.80 +Cmin(4,6,7) = 1.15 +Cmin(6,4,7) = 1.15 +Cmin(4,7,6) = 0.97 +Cmin(7,4,6) = 0.97 +Cmin(6,7,4) = 1.15 +Cmin(7,6,4) = 1.15 +Cmax(4,6,7) = 2.99 +Cmax(6,4,7) = 2.99 +Cmax(4,7,6) = 2.87 +Cmax(7,4,6) = 2.87 +Cmax(6,7,4) = 2.99 +Cmax(7,6,4) = 2.99 +Cmin(5,6,7) = 1.75 +Cmin(6,5,7) = 1.75 +Cmin(5,7,6) = 0.87 +Cmin(7,5,6) = 0.87 +Cmin(6,7,5) = 1.75 +Cmin(7,6,5) = 1.75 +Cmax(5,6,7) = 2.99 +Cmax(6,5,7) = 2.99 +Cmax(5,7,6) = 2.87 +Cmax(7,5,6) = 2.87 +Cmax(6,7,5) = 2.99 +Cmax(7,6,5) = 2.99 + diff --git a/potentials/library.meam b/potentials/library.meam index 0a0bbe0408..a3ee1ad141 100644 --- a/potentials/library.meam +++ b/potentials/library.meam @@ -1,4 +1,4 @@ -# DATE: 2012-06-29 UNITS: metal DATE: 2007-06-11 CONTRIBUTOR: Greg Wagner, gjwagne@sandia.gov CITATION: Baskes, Phys Rev B, 46, 2727-2742 (1992) +# DATE: 2012-06-29 UNITS: metal CONTRIBUTOR: Greg Wagner, gjwagne@sandia.gov CITATION: Baskes, Phys Rev B, 46, 2727-2742 (1992) # meam data from vax files fcc,bcc,dia 11/4/92 # elt lat z ielement atwt # alpha b0 b1 b2 b3 alat esub asub diff --git a/potentials/library_2nn.meam b/potentials/library_2nn.meam new file mode 100644 index 0000000000..a120a2f4ca --- /dev/null +++ b/potentials/library_2nn.meam @@ -0,0 +1,25 @@ +# DATE: 2024-08-08 UNITS: metal CONTRIBUTOR: Axel Kohlmeyer, akohlmey@gmail.com CITATION: Wang, J., Kwon, H., Kim, H.S. et al. A neural network model for high entropy alloy design. npj Comput Mater 9, 60 (2023). https://doi.org/10.1038/s41524-023-01010-x +# elt lat z ielement atwt +# alpha b0 b1 b2 b3 alat esub asub +# t0 t1 t2 t3 rozero ibar +'Mo' 'bcc' 8 1 89.9600 +5.8381780760 5.950 9.000 3.000 1.000 3.1465589671 6.810 0.610 +1.00 2.000 7.750 -7.000 1.000 3 +'Co' 'hcp' 12 1 58.9330 +5.2356147485 3.500 0.000 0.000 4.000 2.5000000000 4.410 0.900 +1.00 3.000 5.000 -1.000 1.000 3 +'Ni' 'fcc' 12 1 58.6900 +5.0842175782 2.560 1.500 6.000 1.500 3.5213917703 4.450 0.940 +1.00 3.100 1.800 4.360 1.000 3 +'V' 'bcc' 8 1 50.9420 +4.8137039168 4.740 1.000 2.500 1.000 3.0310889132 5.300 0.730 +1.00 3.300 3.200 -2.000 1.000 3 +'Fe' 'bcc' 8 1 55.8470 +5.1571615396 4.150 1.000 1.000 1.000 2.8636573352 4.290 0.560 +1.00 2.600 1.800 -7.200 1.000 3 +'Al' 'fcc' 12 1 26.9820 +4.6855976824 3.200 2.600 6.000 2.600 4.0446507884 3.360 1.160 +1.00 3.050 0.510 7.750 1.000 3 +'Cr' 'bcc' 8 1 51.9600 +5.5800716432 6.490 1.000 6.000 1.000 2.8809778433 4.100 0.520 +1.00 2.000 6.800 -8.000 1.000 3 From 76fbece9eed7393aa55f5b3a58e4cced81d6af9c Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 9 Aug 2024 09:14:54 -0400 Subject: [PATCH 221/499] clarification --- potentials/MoCoNiVFeAlCr_2nn.meam | 1 + potentials/library_2nn.meam | 1 + 2 files changed, 2 insertions(+) diff --git a/potentials/MoCoNiVFeAlCr_2nn.meam b/potentials/MoCoNiVFeAlCr_2nn.meam index 14d49404f9..708b7a07f0 100644 --- a/potentials/MoCoNiVFeAlCr_2nn.meam +++ b/potentials/MoCoNiVFeAlCr_2nn.meam @@ -1,4 +1,5 @@ # DATE: 2024-08-08 UNITS: metal CONTRIBUTOR: Axel Kohlmeyer, akohlmey@gmail.com CITATION: Wang, J., Kwon, H., Kim, H.S. et al. A neural network model for high entropy alloy design. npj Comput Mater 9, 60 (2023). https://doi.org/10.1038/s41524-023-01010-x +# Use with library_2nn.meam like this: pair_coeff * * library_2nn Mo Co Ni V Fe Al Cr MoCoNiVFeAlCr_2nn.meam ... rc = 4.8 delr = 0.1 augt1 = 0 diff --git a/potentials/library_2nn.meam b/potentials/library_2nn.meam index a120a2f4ca..4923362953 100644 --- a/potentials/library_2nn.meam +++ b/potentials/library_2nn.meam @@ -1,4 +1,5 @@ # DATE: 2024-08-08 UNITS: metal CONTRIBUTOR: Axel Kohlmeyer, akohlmey@gmail.com CITATION: Wang, J., Kwon, H., Kim, H.S. et al. A neural network model for high entropy alloy design. npj Comput Mater 9, 60 (2023). https://doi.org/10.1038/s41524-023-01010-x +# Use with MoCoNiVFeAlCr_2nn.meam like this: pair_coeff * * library_2nn Mo Co Ni V Fe Al Cr MoCoNiVFeAlCr_2nn.meam ... # elt lat z ielement atwt # alpha b0 b1 b2 b3 alat esub asub # t0 t1 t2 t3 rozero ibar From d4b6bce4af990fe2f121a36f4c9663939a9b5a5f Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 9 Aug 2024 12:22:18 -0400 Subject: [PATCH 222/499] grow a bit again --- tools/lammps-gui/icons/tutorial1-logo.png | Bin 64553 -> 83887 bytes 1 file changed, 0 insertions(+), 0 deletions(-) diff --git a/tools/lammps-gui/icons/tutorial1-logo.png b/tools/lammps-gui/icons/tutorial1-logo.png index 4a299904875333896b5145202245fc4cf07027e5..ae535b8b89acb805e183241c2fe668eff1704a76 100644 GIT binary patch literal 83887 zcmV)=K!m@EP)gpr>F62$nLf4KkM$A9;Od{op;ry~lc<=V-3Oi5>!lmZn~m!MPgCVrIxrC8t3S0ZOigwHDU%wh8h$5H?K906AS}LvTf~SuE>~ 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zDsr~X2J5x;Jq?2v_g@}??bF6)A`-sc^4ID@(6vCdinF6;yLjiqe!6EJ-E<@+6Iu2B z8dx(Q0Bm-h`DMph04L0%IOvfkWwNHKE!?j1$z=vS%)lGWP%Sw(%mqj>`nIDrTMt7h z1*JGG!j&clGt?FH9j}+ppBEx0A_iuy-fn|x7HKLW$tr!pC7q(5b-*>yBJ;>zQVpsb zk)XOQa)w#E4y#q#+M>k*Ub3j>VZbn?5b}C$HSw?rS3%B?J&*tMbba;{#UcWVYun}8 zPC)_g2Lw;NOfY-wyJJ~1)W1Q~1dqmlzPZFJ3p}z0n{}!Jw5q=KD;2v!s+)>4{0}ME6_MKXgZGfY|3TS6&&uMwTkHcd-!2-TYbO5xacz;GBIp<{v z!7Pge)vlCv_1By#OBaFq{{ce@QF Date: Fri, 9 Aug 2024 14:01:41 -0600 Subject: [PATCH 223/499] ensure restart with global data resets the vector/array sizes --- src/fix_store_global.cpp | 10 +++++++--- 1 file changed, 7 insertions(+), 3 deletions(-) diff --git a/src/fix_store_global.cpp b/src/fix_store_global.cpp index 028d35810e..da0a5e0ad9 100644 --- a/src/fix_store_global.cpp +++ b/src/fix_store_global.cpp @@ -17,6 +17,9 @@ #include "error.h" #include "memory.h" +// DEBUG +#include "update.h" + #include using namespace LAMMPS_NS; @@ -152,7 +155,8 @@ void FixStoreGlobal::restart(char *buf) // means the restart file is setting size of vec or array and doing init // because caller did not know size at time this fix was instantiated // reallocate vstore or astore accordingly - + // also reset nrow,ncol to values from restart file + if (n1 != n1_restart || n2 != n2_restart) { memory->destroy(vstore); memory->destroy(astore); @@ -165,8 +169,8 @@ void FixStoreGlobal::restart(char *buf) vecflag = 1; else arrayflag = 1; - n1 = n1_restart; - n2 = n2_restart; + nrow = n1 = n1_restart; + ncol = n2 = n2_restart; if (vecflag) memory->create(vstore, n1, "fix/store:vstore"); else if (arrayflag) From 7ce2919092299e4f8461467fe526876911f35d6e Mon Sep 17 00:00:00 2001 From: Steve Plimpton Date: Fri, 9 Aug 2024 14:10:15 -0600 Subject: [PATCH 224/499] removed debug info --- src/fix_store_global.cpp | 3 --- 1 file changed, 3 deletions(-) diff --git a/src/fix_store_global.cpp b/src/fix_store_global.cpp index da0a5e0ad9..a97fca1676 100644 --- a/src/fix_store_global.cpp +++ b/src/fix_store_global.cpp @@ -17,9 +17,6 @@ #include "error.h" #include "memory.h" -// DEBUG -#include "update.h" - #include using namespace LAMMPS_NS; From 07ac930733cdeb7f38c42f9b3aa674b00983bb83 Mon Sep 17 00:00:00 2001 From: jtclemm Date: Fri, 9 Aug 2024 15:32:14 -0600 Subject: [PATCH 225/499] Typo --- src/BPM/bond_bpm_rotational.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/BPM/bond_bpm_rotational.cpp b/src/BPM/bond_bpm_rotational.cpp index aba3709dc9..71b1165f39 100644 --- a/src/BPM/bond_bpm_rotational.cpp +++ b/src/BPM/bond_bpm_rotational.cpp @@ -296,7 +296,7 @@ double BondBPMRotational::elastic_forces(int i1, int i2, int type, double r_mag, c = q21[0] * q21[0] - q21[1] * q21[1] - q21[2] * q21[2] + q21[3] * q21[3]; theta = acos_limit(c); - // Separately calculte magnitude of quaternion in x-y and out of x-y planes + // Separately calculate magnitude of quaternion in x-y and out of x-y planes // to avoid dividing by zero mag_out_plane = (q21[0] * q21[0] + q21[3] * q21[3]); mag_in_plane = (q21[1] * q21[1] + q21[2] * q21[2]); From a7c6b0ee4263556866fb0c32349c723838b0c223 Mon Sep 17 00:00:00 2001 From: jtclemm Date: Fri, 9 Aug 2024 15:32:52 -0600 Subject: [PATCH 226/499] Fixing errors in add heat --- doc/src/fix_add_heat.rst | 17 +++++++++-------- src/GRANULAR/fix_add_heat.cpp | 10 ++++------ 2 files changed, 13 insertions(+), 14 deletions(-) diff --git a/doc/src/fix_add_heat.rst b/doc/src/fix_add_heat.rst index 5b67bd4e15..6d192fd0b6 100644 --- a/doc/src/fix_add_heat.rst +++ b/doc/src/fix_add_heat.rst @@ -18,11 +18,11 @@ Syntax *constant* args = *rate* *rate* = rate of heat flow (energy/time units) - *linear* args = :math:`T_{target}` *k* - :math:`T_{target}` = target temperature (temperature units) + *linear* args = *Ttarget* *k* + *Ttarget* = target temperature (temperature units) *k* = prefactor (energy/(time*temperature) units) - *quartic* args = :math:`T_{target}` *k* - :math:`T_{target}` = target temperature (temperature units) + *quartic* args = *Ttarget* *k* + *Ttarget* = target temperature (temperature units) *k* = prefactor (energy/(time*temperature^4) units) * zero or more keyword/value pairs may be appended to args @@ -45,9 +45,9 @@ Examples Description """"""""""" -This fix adds heat to particles with the temperature attribute every timestep. -Note that this is an internal temperature of a particle intended for use with -non-atomistic models like the discrete element method. +This fix adds heat to particles with the temperature attribute every timestep +at a given rate. Note that this is an internal temperature of a particle intended +for use with non-atomistic models like the discrete element method. For the *constant* style, heat is added at the specified rate. For the *linear* style, heat is added at a rate of :math:`k (T_{target} - T)` where :math:`k` is the @@ -96,7 +96,8 @@ only enabled if LAMMPS was built with that package. See the :doc:`Build package ` page for more info. This fix requires that atoms store temperature and heat flow -as defined by the :doc:`fix property/atom ` command. +as defined by the :doc:`fix property/atom ` command or +included in certain atom styles, such as atom_style rheo/thermal. Related commands """""""""""""""" diff --git a/src/GRANULAR/fix_add_heat.cpp b/src/GRANULAR/fix_add_heat.cpp index 01bc22cdf4..8d6bfcdc36 100644 --- a/src/GRANULAR/fix_add_heat.cpp +++ b/src/GRANULAR/fix_add_heat.cpp @@ -21,7 +21,6 @@ #include "error.h" #include "input.h" #include "memory.h" -#include "update.h" #include "variable.h" using namespace LAMMPS_NS; @@ -125,7 +124,6 @@ void FixAddHeat::post_force(int /*vflag*/) int *mask = atom->mask; double *heatflow = atom->heatflow; double *temperature = atom->temperature; - double dtinv = 1.0 / update->dt; if (vstyle == ATOM) { if (atom->nmax > maxatom) { @@ -142,7 +140,7 @@ void FixAddHeat::post_force(int /*vflag*/) if (mask[i] & groupbit) heatflow[i] = 0.0; - double vtmp, dt; + double vtmp; if (vstyle == CONSTANT) vtmp = value; if (vstyle == EQUAL) vtmp = input->variable->compute_equal(var); for (int i = 0; i < atom->nlocal; i++) { @@ -150,11 +148,11 @@ void FixAddHeat::post_force(int /*vflag*/) if (vstyle == ATOM) vtmp = vatom[i]; if (style == ADD) { - heatflow[i] += dtinv * vtmp; + heatflow[i] += vtmp; } else if (style == LINEAR) { - heatflow[i] += dtinv * prefactor * (vtmp - temperature[i]); + heatflow[i] += prefactor * (vtmp - temperature[i]); } else if (style == QUARTIC) { - heatflow[i] += dtinv * prefactor * (pow(vtmp, 4.0) - pow(temperature[i], 4.0)); + heatflow[i] += prefactor * (pow(vtmp, 4.0) - pow(temperature[i], 4.0)); } } } From 8f8ff6f636e11d41c034a091ef2dabf16707fd16 Mon Sep 17 00:00:00 2001 From: jtclemm Date: Fri, 9 Aug 2024 15:33:20 -0600 Subject: [PATCH 227/499] updating fix add/heat in example --- examples/rheo/oxidation/in.rheo.oxidation | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/examples/rheo/oxidation/in.rheo.oxidation b/examples/rheo/oxidation/in.rheo.oxidation index 57bd71b917..37a34bae9d 100644 --- a/examples/rheo/oxidation/in.rheo.oxidation +++ b/examples/rheo/oxidation/in.rheo.oxidation @@ -80,7 +80,7 @@ fix 5 rbar rheo/oxidation 1.5 2 1.0 fix 6 all wall/harmonic ylo EDGE 2.0 1.0 1.0 fix 7 all gravity 5e-5 vector 0 -1 0 fix 8 floor setforce 0.0 0.0 0.0 -fix 9 surf add/heat linear 1.1 0.05 +fix 9 surf add/heat linear 1.1 0.5 fix 10 floor add/heat constant 0 overwrite yes # fix the temperature of the floor fix 11 all enforce2d From f4fa78cf03383813d30fc2e92a0192d7a9e6bbff Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Fri, 9 Aug 2024 17:17:37 -0500 Subject: [PATCH 228/499] Fixed issues with detecting the basename of input (e.g. in.min.box) and the log file --- tools/regression-tests/run_tests.py | 12 +++++++----- 1 file changed, 7 insertions(+), 5 deletions(-) diff --git a/tools/regression-tests/run_tests.py b/tools/regression-tests/run_tests.py index 8505458087..cd41908cc1 100644 --- a/tools/regression-tests/run_tests.py +++ b/tools/regression-tests/run_tests.py @@ -224,8 +224,10 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file logger.info(str_t) print(str_t) - # check if a reference log file exists in the current folder: log.DDMMMYY.basename.[nprocs] - basename = input_test.replace('in.','') + # check if a reference log file exists in the current folder: log.DDMMMYY.basename.g++.[nprocs] + #basename = input_test.replace('in.','') + # assuming that input file names start with "in." + basename = input_test[3:] logfile_exist = False # if there are multiple log files for different number of procs, pick the maximum number @@ -236,10 +238,10 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file max_np = 1 for file in logfile_list: - # looks for pattern log.{date}.{basename}.g++.{nprocs} + # looks for pattern log.{date}.{basename}.g++.{nprocs}: log.[date].min.box.g++.* vs log.[date].min.g++.* # get the date from the log files date = file.split('.',2)[1] - pattern = f'log.{date}.{basename}.*' + pattern = f'log.{date}.{basename}.g++.*' if fnmatch.fnmatch(file, pattern): p = file.rsplit('.', 1) if p[1].isnumeric(): @@ -395,7 +397,7 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file # check if the number of runs matches with that in the reference log file if num_runs != num_runs_ref: logger.info(f" ERROR: Number of runs in log.lammps ({num_runs}) is different from that in the reference log ({num_runs_ref})." - "Check README in the folder, possibly due to the mpirun command.") + " Check README in the folder, possibly due to using mpirun with partitions or parsing the wrong reference log file.") result.status = "error, incomplete runs" results.append(result) progress.write(f"{input}: {{ folder: {input_folder}, status: \"{result.status}\" }}\n") From 658cadceeaa540be2a517902ce0233d21546fb25 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 9 Aug 2024 18:29:38 -0400 Subject: [PATCH 229/499] add helper to purge directories recursively --- tools/lammps-gui/helpers.cpp | 18 ++++++++++++++++++ tools/lammps-gui/helpers.h | 3 +++ 2 files changed, 21 insertions(+) diff --git a/tools/lammps-gui/helpers.cpp b/tools/lammps-gui/helpers.cpp index bc158f3bb5..47d09f4515 100644 --- a/tools/lammps-gui/helpers.cpp +++ b/tools/lammps-gui/helpers.cpp @@ -13,6 +13,7 @@ #include "helpers.h" +#include #include #include #include @@ -66,6 +67,23 @@ bool has_exe(const QString &exe) return false; // Not found! } +// recursively remove all contents from a directory + +void purge_directory(const QString &dir) +{ + QDir directory(dir); + + directory.setFilter(QDir::AllEntries | QDir::NoDotAndDotDot); + const auto &entries = directory.entryList(); + for (auto &entry : entries) { + if (!directory.remove(entry)) { + directory.cd(entry); + directory.removeRecursively(); + directory.cdUp(); + } + } +} + // Local Variables: // c-basic-offset: 4 // End: diff --git a/tools/lammps-gui/helpers.h b/tools/lammps-gui/helpers.h index a88233b0f3..b22b6e72c4 100644 --- a/tools/lammps-gui/helpers.h +++ b/tools/lammps-gui/helpers.h @@ -25,6 +25,9 @@ extern char *mystrdup(const QString &text); // find if executable is in path extern bool has_exe(const QString &exe); +// recursively purge a directory +extern void purge_directory(const QString &dir); + #endif // Local Variables: // c-basic-offset: 4 From 423cf977fa9621c949c54ec9dc2512dd91ffd631 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 9 Aug 2024 18:30:24 -0400 Subject: [PATCH 230/499] wizard for tutorial 1 is almost complete --- tools/lammps-gui/lammpsgui.cpp | 192 ++++++++++++++++++++++++++------- tools/lammps-gui/lammpsgui.h | 15 ++- 2 files changed, 170 insertions(+), 37 deletions(-) diff --git a/tools/lammps-gui/lammpsgui.cpp b/tools/lammps-gui/lammpsgui.cpp index dadd3756c1..8d928a232e 100644 --- a/tools/lammps-gui/lammpsgui.cpp +++ b/tools/lammps-gui/lammpsgui.cpp @@ -27,6 +27,7 @@ #include "ui_lammpsgui.h" #include +#include #include #include #include @@ -35,6 +36,7 @@ #include #include #include +#include #include #include #include @@ -427,6 +429,23 @@ void LammpsGui::open_recent() if (act) open_file(act->data().toString()); } +void LammpsGui::get_directory() +{ + if (wizard) { + // figure out which wizard we are following + auto *line = wizard->findChild("t1_directory"); + if (!line) line = wizard->findChild("t2_directory"); + if (line) { + auto curdir = line->text(); + QFileDialog dialog(this, "Choose Directory for Tutorial Files", curdir); + dialog.setFileMode(QFileDialog::Directory); + dialog.setOption(QFileDialog::ShowDirsOnly, false); + dialog.exec(); + line->setText(dialog.directory().path()); + } + } +} + void LammpsGui::start_exe() { if (!lammps.extract_setting("box_exists")) return; @@ -1508,9 +1527,10 @@ void LammpsGui::tutorial_web() void LammpsGui::start_tutorial1() { if (wizard) delete wizard; - wizard = new QWizard; + wizard = new Tutorial1Wizard; wizard->addPage(tutorial1_intro()); wizard->addPage(tutorial1_directory()); + wizard->addPage(tutorial1_finish()); wizard->setWindowTitle("Tutorial 1 Setup Wizard"); wizard->show(); } @@ -1519,26 +1539,23 @@ QWizardPage *LammpsGui::tutorial1_intro() { auto *page = new QWizardPage; page->setTitle("Getting Started With Tutorial 1"); - auto *logo = new QLabel; - logo->setPixmap(QPixmap(":/icons/tutorial1-logo.png")); - logo->setFrameStyle(QFrame::Panel); - logo->setLineWidth(2); - auto *label = new QLabel("

This wizard will help you to select and populate a folder " - "with the materials to work through Tutorial 1 from the LAMMPS " - "tutorials by Simon Gravelle at lammpstutorials.github.io.

" - "Please click on \"Next\" to begin."); + page->setPixmap(QWizard::WatermarkPixmap, QPixmap(":/icons/tutorial1-logo.png")); + + // XXX TODO: update URL to published tutorial DOI + auto *label = + new QLabel("

This wizard will help you to select and populate a folder with " + "materials required to work through tutorial 1 from a fourthcoming " + "LAMMPS tutorial using LAMMPS-GUI by Simon Gravelle, Jake Gissinger, " + "and Axel Kohlmeyer.

\n" + "The work-in-progress materials for this tutorial are available at: " + "github.com/lammpstutorials/lammpstutorials-article


\n" + "
\n" + "

Click on the \"Next\" button to begin.

"); label->setWordWrap(true); - label->setMargin(10); - label->setFrameStyle(QFrame::Panel | QFrame::Sunken); - label->setLineWidth(2); - auto *main = new QHBoxLayout; - main->addWidget(logo); - main->addWidget(label); - main->setStretch(0, 0); - main->setStretch(1, 100); auto *layout = new QVBoxLayout; - layout->addLayout(main); + layout->addWidget(label); page->setLayout(layout); return page; } @@ -1547,25 +1564,73 @@ QWizardPage *LammpsGui::tutorial1_directory() { auto *page = new QWizardPage; page->setTitle("Select Directory for Tutorial 1"); - auto *logo = new QLabel; - logo->setPixmap(QPixmap(":/icons/tutorial1-logo.png")); - logo->setFrameStyle(QFrame::Panel); - logo->setLineWidth(2); - auto *label = new QLabel("Please select a directory to store the files for Tutorial 1"); - label->setWordWrap(true); - label->setMargin(10); - label->setFrameStyle(QFrame::Panel | QFrame::Sunken); - label->setLineWidth(2); - auto *main = new QHBoxLayout; - main->addWidget(logo); - main->addWidget(label); - main->setStretch(0, 0); - main->setStretch(1, 100); + page->setPixmap(QWizard::WatermarkPixmap, QPixmap(":/icons/tutorial1-logo.png")); + + auto *frame = new QFrame; + auto *label = new QLabel( + "

Select a directory to store the files for tutorial 1. The directory will be " + "created if necessary and LAMMPS-GUI will download the files required for the " + "tutorial.

\n" + "

If selected, an existing directory may be cleared.

\n" + "

Also, available files of the tutorial solution may be downloaded to a " + "folder \"solution\", if requested.

\n" + "
\n"); + label->setWordWrap(true); + + auto *dirlayout = new QHBoxLayout; + + auto *directory = new QLineEdit; + if (current_dir.endsWith("my-first-input")) + directory->setText(current_dir); + else + directory->setText(current_dir + "/" + "my-first-input"); + auto *dirbutton = new QPushButton("&Choose"); + dirlayout->addWidget(directory); + dirlayout->addWidget(dirbutton); + directory->setObjectName("t1_directory"); + connect(dirbutton, &QPushButton::released, this, &LammpsGui::get_directory); + + auto *grid = new QGridLayout; + auto *purgeval = new QCheckBox; + auto *solval = new QCheckBox; + auto *purgelabel = new QLabel("Remove existing files from directory"); + auto *sollabel = new QLabel("Download solutions"); + purgeval->setCheckState(Qt::Unchecked); + purgeval->setObjectName("t1_dirpurge"); + solval->setCheckState(Qt::Unchecked); + solval->setObjectName("t1_getsolution"); + grid->addWidget(purgeval, 0, 0, Qt::AlignVCenter); + grid->addWidget(purgelabel, 0, 1, Qt::AlignVCenter); + grid->addWidget(solval, 1, 0, Qt::AlignVCenter); + grid->addWidget(sollabel, 1, 1, Qt::AlignVCenter); + grid->setColumnStretch(0, 0); + grid->setColumnStretch(1, 100); + + auto *layout = new QVBoxLayout(frame); + layout->addWidget(label); + layout->addLayout(dirlayout); + layout->addLayout(grid); + + page->setLayout(layout); + return page; +} + +QWizardPage *LammpsGui::tutorial1_finish() +{ + auto *page = new QWizardPage; + page->setTitle("Start Tutorial 1"); + page->setPixmap(QWizard::WatermarkPixmap, QPixmap(":/icons/tutorial1-logo.png")); + + auto *label = new QLabel("

You are now ready to start tutorial 1.

\n" + "
\n" + "

Click on the \"Finish\" button to " + "complete the setup.

"); + label->setWordWrap(true); + + auto *layout = new QVBoxLayout; + layout->addWidget(label); + layout->setStretch(0, 100); - auto *directory = new QLineEdit(current_dir + "/" + "my-first-input"); - auto *layout = new QVBoxLayout; - layout->addLayout(main); - layout->addWidget(directory); page->setLayout(layout); return page; } @@ -1768,6 +1833,61 @@ bool LammpsGui::eventFilter(QObject *watched, QEvent *event) } return QWidget::eventFilter(watched, event); } + +// actions to perform when the wizard for tutorial 1 is complete +// and the user has clicked on "Finish" + +void Tutorial1Wizard::accept() +{ + // get pointers to the widgets with the information we need + auto *dirname = findChild("t1_directory"); + auto *dirpurge = findChild("t1_dirpurge"); + auto *getsol = findChild("t1_getsolution"); + + // create and populate directory. + if (dirname) { + QDir directory; + auto curdir = dirname->text(); + if (!directory.mkpath(curdir)) { + QMessageBox::warning(this, "Warning", + "Cannot create tutorial 1 working directory " + curdir + + ".\n\nGoing back to directory selection."); + + back(); + return; + } + directory.setPath(curdir); + + // purge files and folders from directory, if requested. + if (dirpurge && (dirpurge->checkState() == Qt::Checked)) purge_directory(curdir); + + // download solution in local folder + if (getsol && (getsol->checkState() == Qt::Checked)) { + directory.mkpath(curdir + "/solution"); + fprintf(stderr, "TODO: Download solution\n"); + } + + // create initial input + QFile input(curdir + "/initial.lmp"); + input.open(QIODevice::WriteOnly | QIODevice::Text); + QTextStream inp(&input); + inp << "# PART A - ENERGY MINIMIZATION\n"; + inp << "# 1) Initialization\n"; + inp << "# 2) System definition\n"; + inp << "# 3) Settings\n"; + inp << "# 4) Visualization\n"; + inp << "# 5) Run\n"; + input.close(); + + // load input template into editor window + LammpsGui *main = nullptr; + for (QWidget *widget : QApplication::topLevelWidgets()) + if (widget->objectName() == "LammpsGui") main = dynamic_cast(widget); + if (main) main->open_file(input.fileName()); + } + QDialog::accept(); +} + // Local Variables: // c-basic-offset: 4 // End: diff --git a/tools/lammps-gui/lammpsgui.h b/tools/lammps-gui/lammpsgui.h index 03f15eb550..937cd0c7c1 100644 --- a/tools/lammps-gui/lammpsgui.h +++ b/tools/lammps-gui/lammpsgui.h @@ -22,6 +22,7 @@ #include #include #include +#include #include #include @@ -39,7 +40,6 @@ class QPlainTextEdit; class QProgressBar; class QTimer; class QWidget; -class QWizard; class QWizardPage; QT_BEGIN_NAMESPACE @@ -63,6 +63,7 @@ class LammpsGui : public QMainWindow { friend class CodeEditor; friend class GeneralTab; + friend class Tutorial1Wizard; public: LammpsGui(QWidget *parent = nullptr, const char *filename = nullptr); @@ -82,6 +83,7 @@ protected: void autoSave(); QWizardPage *tutorial1_intro(); QWizardPage *tutorial1_directory(); + QWizardPage *tutorial1_finish(); QWizardPage *tutorial2_intro(); QWizardPage *tutorial2_directory(); void purge_inspect_list(); @@ -97,6 +99,7 @@ private slots: void view(); void inspect(); void open_recent(); + void get_directory(); void start_exe(); void save(); void save_as(); @@ -166,6 +169,16 @@ private: int run_counter; std::vector lammps_args; }; + +class Tutorial1Wizard : public QWizard { + Q_OBJECT + +public: + Tutorial1Wizard(QWidget *parent = nullptr) : QWizard(parent) {} + + void accept() override; +}; + #endif // LAMMPSGUI_H // Local Variables: From f5b1ec668e904529e109777c0ec525529adaf880 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 9 Aug 2024 22:41:24 -0400 Subject: [PATCH 231/499] enforce using the same style wizard dialogs on all platforms --- src/write_dump.cpp | 1 + tools/lammps-gui/lammpsgui.cpp | 1 + 2 files changed, 2 insertions(+) diff --git a/src/write_dump.cpp b/src/write_dump.cpp index 9e9150d10a..1932f08186 100644 --- a/src/write_dump.cpp +++ b/src/write_dump.cpp @@ -58,6 +58,7 @@ void WriteDump::command(int narg, char **arg) dumpargs[3] = utils::strdup(std::to_string(dumpfreq)); // dump frequency // copy arguments up to modify, but skip over "noinit" if present + int noinitwarn = 0; for (int i = 2; i < modindex; ++i) { if (strcmp(arg[i], "noinit") == 0) { diff --git a/tools/lammps-gui/lammpsgui.cpp b/tools/lammps-gui/lammpsgui.cpp index 8d928a232e..54e218cbed 100644 --- a/tools/lammps-gui/lammpsgui.cpp +++ b/tools/lammps-gui/lammpsgui.cpp @@ -1532,6 +1532,7 @@ void LammpsGui::start_tutorial1() wizard->addPage(tutorial1_directory()); wizard->addPage(tutorial1_finish()); wizard->setWindowTitle("Tutorial 1 Setup Wizard"); + wizard->setWizardStyle(QWizard::ModernStyle); wizard->show(); } From 1617870fc34083599cbf8a6e7d633fa095968958 Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Fri, 9 Aug 2024 23:43:28 -0500 Subject: [PATCH 232/499] Extracted the compiler name from log file names (g++, or intel) --- tools/regression-tests/run_tests.py | 5 +++-- 1 file changed, 3 insertions(+), 2 deletions(-) diff --git a/tools/regression-tests/run_tests.py b/tools/regression-tests/run_tests.py index cd41908cc1..388c33c746 100644 --- a/tools/regression-tests/run_tests.py +++ b/tools/regression-tests/run_tests.py @@ -238,10 +238,11 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file max_np = 1 for file in logfile_list: - # looks for pattern log.{date}.{basename}.g++.{nprocs}: log.[date].min.box.g++.* vs log.[date].min.g++.* + # looks for pattern log.{date}.{basename}.{compiler}.{nprocs}: log.[date].min.box.[compiler]].* vs log.[date].min.[compiler].* # get the date from the log files date = file.split('.',2)[1] - pattern = f'log.{date}.{basename}.g++.*' + compiler = file.rsplit('.',2)[1] + pattern = f'log.{date}.{basename}.{compiler}.*' if fnmatch.fnmatch(file, pattern): p = file.rsplit('.', 1) if p[1].isnumeric(): From 22f25f0c00c8f53c7b5a9854a6a48dbbfbb505e0 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 10 Aug 2024 10:13:36 -0400 Subject: [PATCH 233/499] whitespace --- src/fix_store_global.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/fix_store_global.cpp b/src/fix_store_global.cpp index a97fca1676..5baef27029 100644 --- a/src/fix_store_global.cpp +++ b/src/fix_store_global.cpp @@ -153,7 +153,7 @@ void FixStoreGlobal::restart(char *buf) // because caller did not know size at time this fix was instantiated // reallocate vstore or astore accordingly // also reset nrow,ncol to values from restart file - + if (n1 != n1_restart || n2 != n2_restart) { memory->destroy(vstore); memory->destroy(astore); From 6b0f529c0bfec5b17e43f79d1191cd2f687cf0cb Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Sat, 10 Aug 2024 17:52:10 -0500 Subject: [PATCH 234/499] Added more detailed output --- tools/regression-tests/run_tests.py | 16 ++++++++++------ 1 file changed, 10 insertions(+), 6 deletions(-) diff --git a/tools/regression-tests/run_tests.py b/tools/regression-tests/run_tests.py index 388c33c746..b89668c574 100644 --- a/tools/regression-tests/run_tests.py +++ b/tools/regression-tests/run_tests.py @@ -283,9 +283,10 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file config['nprocs'] = saved_nprocs if "Step" not in output or "Loop" not in output: - logger.info(f" ERROR: no Step nor Loop in the output failed. Check the {log_file} for the run output.\n") + logger.info(f" ERROR: no Step nor Loop in the output.\n") logger.info(f"\n{input_test}:") - logger.info(f"\n{error}") + logger.info(f"\n Output:\n{output}") + logger.info(f"\n Error:\n{error}") progress.write(f"{input}: {{ folder: {input_folder}, status: \"error, no Step nor Loop in the output.\" }}\n") progress.close() num_error = num_error + 1 @@ -306,6 +307,7 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file else: result.status = f"error, see output." + logger.info(f" Output:") logger.info(f" {output}") logger.info(f" Failed with {input_test}.\n") num_error = num_error + 1 @@ -319,9 +321,10 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file # check if a log.lammps file exists in the current folder if os.path.isfile("log.lammps") == False: - logger.info(f" ERROR: No log.lammps generated with {input_test} with return code {returncode}. Check the {log_file} for the run output.\n") - logger.info(f"\n{input_test}:") - logger.info(f"\n{error}") + logger.info(f" ERROR: No log.lammps generated with {input_test} with return code {returncode}.\n") + logger.info(f" Output:") + logger.info(f" {output}") + logger.info(f" Error:\n{error}") progress.write(f"{input}: {{ folder: {input_folder}, status: \"error, no log.lammps\" }}\n") progress.close() num_error = num_error + 1 @@ -446,7 +449,8 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file num_fields = len(thermo[irun]['keywords']) num_fields_ref = len(thermo_ref[irun]['keywords']) if num_fields != num_fields_ref: - logger.info(f" ERROR: Number of thermo columns in log.lammps ({num_fields}) is different from that in the reference log ({num_fields_ref}) in run {irun}.") + logger.info(f" ERROR: Number of thermo columns in log.lammps ({num_fields})") + logger.info(f" is different from that in the reference log ({num_fields_ref}) in run {irun}.") mismatched_columns = True continue From fedeeaef24979477ee8bc4a885f3aff29f20d9a4 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 11 Aug 2024 00:18:11 -0400 Subject: [PATCH 235/499] rework wizard for tutorial 1 to load manifest --- tools/lammps-gui/icons/tutorial1-logo.png | Bin 83887 -> 79369 bytes tools/lammps-gui/lammpsgui.cpp | 79 ++++++++++++++-------- tools/lammps-gui/lammpsgui.h | 1 + 3 files changed, 53 insertions(+), 27 deletions(-) diff --git a/tools/lammps-gui/icons/tutorial1-logo.png b/tools/lammps-gui/icons/tutorial1-logo.png index ae535b8b89acb805e183241c2fe668eff1704a76..ec7facc23815531aea7c416ebf90e14f8b2b446c 100644 GIT binary patch literal 79369 zcmeFZWl)?=w>BC`a3{EXa2Ond1b27OFu1!*2r$^-?!n#N-QC?GXpo>m56|<;es`U( z>eQ|}-@iS7rtj5jUES;I)oZ%%?wU{~1xXY{0>pRk-l0fKiK)DO550Q_^#vaGt@LM% zJ?ri3m#3PRvkK6S%-+$?)WX_?%-O@by?t{(D?m4EWs zjotl|pwuFfKK%}HO1DDa*A@yjjV8?b1*H@I)baC<%-HV};+Nmy66?c$IOX_QC)GYONz(vQ{sqcO<`+9QXdio+sR6oM`By6OaN 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zwRMHkA%m;BtJGdtv$JpfXSaJnV0*{Iz}<(VHeT4z|KR4L1CxMTS~i`TGtDjgib-__ z%jNS-6?+)te(>CoW@KlZanEs^khW*Sf(1Xj5<{{tFJYR?q_X*@#@1-Ao~R#M*F+fl zMOm+%csxgtJE&>0eZg884Ffd4#xJHyX=jZ08=9Mrw z7o{eaq^2m8XO?6rxO@5rgg5eu0~M))6r}*AtdhYh7>o>zOmqz_bPX&+49%9 zv<(cb3=C8R|HPnZ$jwj5OsmALA=Jm^0Z@Ym+=i0O+|**=*0Tb1Jr-6b1`tb5hFw?> z)FTbjlbM`sm7HHtS(KTcQNj>Vnv|27tl$Fd@@D33n`jsfRHg(|mXcbWT$EW*l9`{! z0P>tdQfX#RiEd_|LUEA0lTW&%Fi^E9Om%KzUTIn)C}L8Jz{-8*O*jQqzz0{5pOTux W0MZ(r;OPvMVeoYIb6Mw<&;$U$Skt5c diff --git a/tools/lammps-gui/lammpsgui.cpp b/tools/lammps-gui/lammpsgui.cpp index 54e218cbed..319b5720b5 100644 --- a/tools/lammps-gui/lammpsgui.cpp +++ b/tools/lammps-gui/lammpsgui.cpp @@ -1581,10 +1581,10 @@ QWizardPage *LammpsGui::tutorial1_directory() auto *dirlayout = new QHBoxLayout; auto *directory = new QLineEdit; - if (current_dir.endsWith("my-first-input")) + if (current_dir.endsWith("tutorial1")) directory->setText(current_dir); else - directory->setText(current_dir + "/" + "my-first-input"); + directory->setText(current_dir + "/" + "tutorial1"); auto *dirbutton = new QPushButton("&Choose"); dirlayout->addWidget(directory); dirlayout->addWidget(dirbutton); @@ -1835,6 +1835,51 @@ bool LammpsGui::eventFilter(QObject *watched, QEvent *event) return QWidget::eventFilter(watched, event); } +// current location of the input and solution files on the web +static const QString geturl = "geturl https://raw.githubusercontent.com/" + "akohlmey/lammps-tutorials-inputs/main/tutorial%1/%2 output %2"; + +void LammpsGui::setup_tutorial(int tutno, const QString &dir, bool purgedir, bool getsolution) +{ + QDir directory(dir); + directory.cd(dir); + + if (purgedir) purge_directory(dir); + if (getsolution) directory.mkpath("solution"); + + start_lammps(); + lammps.command("clear"); + lammps.command(QString("shell cd " + dir).toLocal8Bit()); + + // read and process manifest + lammps.command(geturl.arg(1).arg(".manifest").toLocal8Bit()); + QFile manifest(".manifest"); + QString line, first; + if (manifest.open(QIODevice::ReadOnly)) { + while (!manifest.atEnd()) { + line = (const char *)manifest.readLine(); + line = line.trimmed(); + + // skip empty and comment lines + if (line.isEmpty() || line.startsWith('#')) continue; + + // file in subfolder + if (line.contains('/')) { + if (getsolution && line.startsWith("solution")) { + lammps.command(geturl.arg(1).arg(line).toLocal8Bit()); + } + } else { + // first file is the initial template + if (first.isEmpty()) first = line; + lammps.command(geturl.arg(1).arg(line).toLocal8Bit()); + } + } + manifest.close(); + manifest.remove(); + } + open_file(first); +} + // actions to perform when the wizard for tutorial 1 is complete // and the user has clicked on "Finish" @@ -1848,43 +1893,23 @@ void Tutorial1Wizard::accept() // create and populate directory. if (dirname) { QDir directory; - auto curdir = dirname->text(); + auto curdir = dirname->text().trimmed(); if (!directory.mkpath(curdir)) { QMessageBox::warning(this, "Warning", "Cannot create tutorial 1 working directory " + curdir + ".\n\nGoing back to directory selection."); - back(); return; } - directory.setPath(curdir); - // purge files and folders from directory, if requested. - if (dirpurge && (dirpurge->checkState() == Qt::Checked)) purge_directory(curdir); + bool purgedir = dirpurge && (dirpurge->checkState() == Qt::Checked); + bool getsolution = getsol && (getsol->checkState() == Qt::Checked); - // download solution in local folder - if (getsol && (getsol->checkState() == Qt::Checked)) { - directory.mkpath(curdir + "/solution"); - fprintf(stderr, "TODO: Download solution\n"); - } - - // create initial input - QFile input(curdir + "/initial.lmp"); - input.open(QIODevice::WriteOnly | QIODevice::Text); - QTextStream inp(&input); - inp << "# PART A - ENERGY MINIMIZATION\n"; - inp << "# 1) Initialization\n"; - inp << "# 2) System definition\n"; - inp << "# 3) Settings\n"; - inp << "# 4) Visualization\n"; - inp << "# 5) Run\n"; - input.close(); - - // load input template into editor window + // get hold of LAMMPS-GUI main widget LammpsGui *main = nullptr; for (QWidget *widget : QApplication::topLevelWidgets()) if (widget->objectName() == "LammpsGui") main = dynamic_cast(widget); - if (main) main->open_file(input.fileName()); + if (main) main->setup_tutorial(1, curdir, purgedir, getsolution); } QDialog::accept(); } diff --git a/tools/lammps-gui/lammpsgui.h b/tools/lammps-gui/lammpsgui.h index 937cd0c7c1..18fa445f5e 100644 --- a/tools/lammps-gui/lammpsgui.h +++ b/tools/lammps-gui/lammpsgui.h @@ -86,6 +86,7 @@ protected: QWizardPage *tutorial1_finish(); QWizardPage *tutorial2_intro(); QWizardPage *tutorial2_directory(); + void setup_tutorial(int tutno, const QString &dir, bool purgedir, bool getsolution); void purge_inspect_list(); bool eventFilter(QObject *watched, QEvent *event) override; From ccd77da836c04ecee68f98c5d4d03999f274b32c Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 11 Aug 2024 09:31:09 -0400 Subject: [PATCH 236/499] 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a/tools/lammps-gui/lammpsgui.ui +++ b/tools/lammps-gui/lammpsgui.ui @@ -483,7 +483,7 @@ - + Start LAMMPS Tutorial &1 @@ -491,7 +491,7 @@ - + Start LAMMPS Tutorial &2 From a92192d16b1fb1df3e80d0e41063f62d3c3a0315 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 11 Aug 2024 09:58:21 -0400 Subject: [PATCH 237/499] automatically include release version in binary package name --- cmake/packaging/build_linux_tgz.sh | 5 +++-- cmake/packaging/build_macos_dmg.sh | 9 ++++---- cmake/packaging/build_windows_cross_zip.sh | 5 +++-- tools/lammps-gui/CMakeLists.txt | 24 ++++++++++++++++------ 4 files changed, 29 insertions(+), 14 deletions(-) diff --git a/cmake/packaging/build_linux_tgz.sh b/cmake/packaging/build_linux_tgz.sh index ea2fb7fb10..276da019ae 100755 --- a/cmake/packaging/build_linux_tgz.sh +++ b/cmake/packaging/build_linux_tgz.sh @@ -2,9 +2,10 @@ APP_NAME=lammps-gui DESTDIR=${PWD}/../LAMMPS_GUI +VERSION="$1" echo "Delete old files, if they exist" -rm -rf ${DESTDIR} ../LAMMPS_GUI-Linux-amd64.tar.gz +rm -rf ${DESTDIR} ../LAMMPS_GUI-Linux-amd64*.tar.gz echo "Create staging area for deployment and populate" DESTDIR=${DESTDIR} cmake --install . --prefix "/" @@ -71,7 +72,7 @@ do \ done pushd .. -tar -czvvf LAMMPS_GUI-Linux-amd64.tar.gz LAMMPS_GUI +tar -czvvf LAMMPS_GUI-Linux-amd64-${VERSION}.tar.gz LAMMPS_GUI popd echo "Cleanup dir" diff --git a/cmake/packaging/build_macos_dmg.sh b/cmake/packaging/build_macos_dmg.sh index 4da3e40eaf..6e6877d2dd 100755 --- a/cmake/packaging/build_macos_dmg.sh +++ b/cmake/packaging/build_macos_dmg.sh @@ -1,9 +1,10 @@ #!/bin/bash APP_NAME=lammps-gui +VERSION="$1" echo "Delete old files, if they exist" -rm -f ${APP_NAME}.dmg ${APP_NAME}-rw.dmg LAMMPS_GUI-macOS-multiarch.dmg +rm -f ${APP_NAME}.dmg ${APP_NAME}-rw.dmg LAMMPS_GUI-macOS-multiarch*.dmg echo "Create initial dmg file with macdeployqt" macdeployqt lammps-gui.app -dmg @@ -96,12 +97,12 @@ sync echo "Unmount modified disk image and convert to compressed read-only image" hdiutil detach "${DEVICE}" -hdiutil convert "${APP_NAME}-rw.dmg" -format UDZO -o "LAMMPS_GUI-macOS-multiarch.dmg" +hdiutil convert "${APP_NAME}-rw.dmg" -format UDZO -o "LAMMPS_GUI-macOS-multiarch-${VERSION}.dmg" echo "Attach icon to .dmg file" echo "read 'icns' (-16455) \"lammps-gui.app/Contents/Resources/lammps.icns\";" > icon.rsrc -Rez -a icon.rsrc -o LAMMPS_GUI-macOS-multiarch.dmg -SetFile -a C LAMMPS_GUI-macOS-multiarch.dmg +Rez -a icon.rsrc -o LAMMPS_GUI-macOS-multiarch-${VERSION}.dmg +SetFile -a C LAMMPS_GUI-macOS-multiarch-${VERSION}.dmg rm icon.rsrc echo "Delete temporary disk images" diff --git a/cmake/packaging/build_windows_cross_zip.sh b/cmake/packaging/build_windows_cross_zip.sh index d02b9cf761..1d7a2ce146 100755 --- a/cmake/packaging/build_windows_cross_zip.sh +++ b/cmake/packaging/build_windows_cross_zip.sh @@ -3,9 +3,10 @@ APP_NAME=lammps-gui DESTDIR=${PWD}/LAMMPS_GUI SYSROOT="$1" +VERSION="$2" echo "Delete old files, if they exist" -rm -rvf ${DESTDIR}/LAMMPS_GUI ${DESTDIR}/LAMMPS-Win10-amd64.zip +rm -rvf ${DESTDIR}/LAMMPS_GUI ${DESTDIR}/LAMMPS-Win10-amd64*.zip echo "Create staging area for deployment and populate" DESTDIR=${DESTDIR} cmake --install . --prefix "/" @@ -60,5 +61,5 @@ cat > ${DESTDIR}/bin/qt.conf < TYPE BIN) if(BUILD_SHARED_LIBS) @@ -295,6 +301,9 @@ elseif(MSVC) get_filename_component(INSTNAME ${CMAKE_INSTALL_PREFIX} NAME) install(CODE "execute_process(COMMAND \"${CMAKE_COMMAND}\" -D INSTNAME=${INSTNAME} -D VC_INIT=\"${VC_INIT}\" -D QT5_BIN_DIR=\"${QT5_BIN_DIR}\" -P \"${CMAKE_SOURCE_DIR}/packaging/build_windows_vs.cmake\" WORKING_DIRECTORY \"${CMAKE_INSTALL_PREFIX}/..\" COMMAND_ECHO STDOUT)") elseif((CMAKE_SYSTEM_NAME STREQUAL "Windows") AND CMAKE_CROSSCOMPILING) + file(STRINGS ${LAMMPS_DIR}/src/version.h line REGEX LAMMPS_VERSION) + string(REGEX REPLACE "#define LAMMPS_VERSION \"([0-9]+) ([A-Za-z][A-Za-z][A-Za-z])[A-Za-z]* ([0-9]+)\"" + "\\1\\2\\3" LAMMPS_RELEASE "${line}") install(TARGETS lammps-gui DESTINATION ${CMAKE_INSTALL_BINDIR}) install(FILES $ TYPE BIN) if(BUILD_SHARED_LIBS) @@ -302,12 +311,15 @@ elseif((CMAKE_SYSTEM_NAME STREQUAL "Windows") AND CMAKE_CROSSCOMPILING) endif() install(FILES $ TYPE BIN) add_custom_target(zip - COMMAND sh -vx ${LAMMPS_DIR}/cmake/packaging/build_windows_cross_zip.sh ${CMAKE_INSTALL_PREFIX} + COMMAND sh -vx ${LAMMPS_DIR}/cmake/packaging/build_windows_cross_zip.sh ${CMAKE_INSTALL_PREFIX} ${LAMMPS_RELEASE} DEPENDS lmp lammps-gui COMMENT "Create zip file with windows binaries" - BYPRODUCT LAMMPS-Win10-amd64.zip + BYPRODUCT LAMMPS-Win10-amd64-${LAMMPS_VERSION}.zip WORKING_DIRECTORY ${CMAKE_BINARY_DIR}) elseif((CMAKE_SYSTEM_NAME STREQUAL "Linux") AND NOT LAMMPS_GUI_USE_PLUGIN) + file(STRINGS ${LAMMPS_DIR}/src/version.h line REGEX LAMMPS_VERSION) + string(REGEX REPLACE "#define LAMMPS_VERSION \"([0-9]+) ([A-Za-z][A-Za-z][A-Za-z])[A-Za-z]* ([0-9]+)\"" + "\\1\\2\\3" LAMMPS_RELEASE "${line}") install(TARGETS lammps-gui DESTINATION ${CMAKE_INSTALL_BINDIR}) install(FILES ${CMAKE_CURRENT_SOURCE_DIR}/lammps-gui.desktop DESTINATION ${CMAKE_INSTALL_DATADIR}/applications/) install(FILES ${CMAKE_CURRENT_SOURCE_DIR}/lammps-gui.appdata.xml DESTINATION ${CMAKE_INSTALL_DATADIR}/appdata/) @@ -336,10 +348,10 @@ elseif((CMAKE_SYSTEM_NAME STREQUAL "Linux") AND NOT LAMMPS_GUI_USE_PLUGIN) ) add_custom_target(tgz - COMMAND ${LAMMPS_DIR}/cmake/packaging/build_linux_tgz.sh + COMMAND ${LAMMPS_DIR}/cmake/packaging/build_linux_tgz.sh ${LAMMPS_RELEASE} DEPENDS lammps-gui COMMENT "Create compressed tar file of LAMMPS-GUI with dependent libraries and wrapper" - BYPRODUCT LAMMPS-Linux-amd64.tar.gz + BYPRODUCT LAMMPS-Linux-amd64-${LAMMPS_RELEASE}.tar.gz WORKING_DIRECTORY ${CMAKE_BINARY_DIR} ) endif() From 9163c40b7d230f60048a167c48aba327082df655 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 11 Aug 2024 12:16:46 -0400 Subject: [PATCH 238/499] put the tutorial folders into the user's "Desktop" folder instead of home or application folder. --- tools/lammps-gui/lammpsgui.cpp | 17 ++++++++++++----- 1 file changed, 12 insertions(+), 5 deletions(-) diff --git a/tools/lammps-gui/lammpsgui.cpp b/tools/lammps-gui/lammpsgui.cpp index 8ed41b3296..e1c3e349be 100644 --- a/tools/lammps-gui/lammpsgui.cpp +++ b/tools/lammps-gui/lammpsgui.cpp @@ -47,6 +47,7 @@ #include #include #include +#include #include #include #include @@ -1579,12 +1580,18 @@ QWizardPage *LammpsGui::tutorial1_directory() label->setWordWrap(true); auto *dirlayout = new QHBoxLayout; - auto *directory = new QLineEdit; - if (current_dir.endsWith("tutorial1")) - directory->setText(current_dir); - else - directory->setText(current_dir + "/" + "tutorial1"); + // if we are already in the tutorial folder, stay there + if (!current_dir.endsWith("tutorial1")) { + // if current dir is home, or application folder, switch to desktop path + if ((current_dir == QDir::homePath()) || current_dir.contains("AppData") || + current_dir.contains("Program Files")) { + current_dir = QStandardPaths::writableLocation(QStandardPaths::DesktopLocation); + } + current_dir += "/tutorial1"; + } + directory->setText(current_dir); + auto *dirbutton = new QPushButton("&Choose"); dirlayout->addWidget(directory); dirlayout->addWidget(dirbutton); From cccb43bb9b6562d9bc36b4c8e28c1a23cd2a3c88 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 11 Aug 2024 12:17:06 -0400 Subject: [PATCH 239/499] turn off CA verification as it fails on Windows --- tools/lammps-gui/lammpsgui.cpp | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/tools/lammps-gui/lammpsgui.cpp b/tools/lammps-gui/lammpsgui.cpp index e1c3e349be..fd22712e1f 100644 --- a/tools/lammps-gui/lammpsgui.cpp +++ b/tools/lammps-gui/lammpsgui.cpp @@ -1842,9 +1842,9 @@ bool LammpsGui::eventFilter(QObject *watched, QEvent *event) return QWidget::eventFilter(watched, event); } -// current location of the input and solution files on the web -static const QString geturl = "geturl https://raw.githubusercontent.com/" - "akohlmey/lammps-tutorials-inputs/main/tutorial%1/%2 output %2"; +// LAMMPS geturl command with current location of the input and solution files on the web +static const QString geturl = "geturl https://raw.githubusercontent.com/akohlmey/" + "lammps-tutorials-inputs/main/tutorial%1/%2 output %2 verify no"; void LammpsGui::setup_tutorial(int tutno, const QString &dir, bool purgedir, bool getsolution) { From c7f6d758561bd741fd62ff7ae3d66e57c3bcf759 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 11 Aug 2024 12:17:29 -0400 Subject: [PATCH 240/499] add an "info" page to the wizard explaining the content of tutorial 1 --- tools/lammps-gui/lammpsgui.cpp | 22 ++++++++++++++++++++++ tools/lammps-gui/lammpsgui.h | 1 + 2 files changed, 23 insertions(+) diff --git a/tools/lammps-gui/lammpsgui.cpp b/tools/lammps-gui/lammpsgui.cpp index fd22712e1f..36f22abb5f 100644 --- a/tools/lammps-gui/lammpsgui.cpp +++ b/tools/lammps-gui/lammpsgui.cpp @@ -1530,6 +1530,7 @@ void LammpsGui::start_tutorial1() if (wizard) delete wizard; wizard = new Tutorial1Wizard; wizard->addPage(tutorial1_intro()); + wizard->addPage(tutorial1_info()); wizard->addPage(tutorial1_directory()); wizard->addPage(tutorial1_finish()); wizard->setWindowTitle("Tutorial 1 Setup Wizard"); @@ -1562,6 +1563,27 @@ QWizardPage *LammpsGui::tutorial1_intro() return page; } +QWizardPage *LammpsGui::tutorial1_info() +{ + auto *page = new QWizardPage; + page->setTitle("Contents of Tutorial 1"); + page->setPixmap(QWizard::WatermarkPixmap, QPixmap(":/icons/tutorial1-logo.png")); + + auto *label = + new QLabel("

In tutorial 1 you will learn about LAMMPS input files, their syntax and " + " structure, how to create and set up models and their interactions, how to " + "run a minimization and a molecular dynamics trajectory, how to plot " + "thermodynamic data and how to create visualizations of your system

" + "
\n" + "

Click on the \"Next\" button to select a folder.

"); + label->setWordWrap(true); + + auto *layout = new QVBoxLayout; + layout->addWidget(label); + page->setLayout(layout); + return page; +} + QWizardPage *LammpsGui::tutorial1_directory() { auto *page = new QWizardPage; diff --git a/tools/lammps-gui/lammpsgui.h b/tools/lammps-gui/lammpsgui.h index 85300a1b31..255df4e150 100644 --- a/tools/lammps-gui/lammpsgui.h +++ b/tools/lammps-gui/lammpsgui.h @@ -82,6 +82,7 @@ protected: void setDocver(); void autoSave(); QWizardPage *tutorial1_intro(); + QWizardPage *tutorial1_info(); QWizardPage *tutorial1_directory(); QWizardPage *tutorial1_finish(); QWizardPage *tutorial2_intro(); From 231c3910ba662ea8c0ae26eca62a25149603ae85 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 11 Aug 2024 12:25:20 -0400 Subject: [PATCH 241/499] fix up icon --- tools/lammps-gui/icons/tutorial-logo.png | Bin 6962 -> 5127 bytes 1 file changed, 0 insertions(+), 0 deletions(-) diff --git a/tools/lammps-gui/icons/tutorial-logo.png 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zNT_L=4(L}Py#au{Wr+T7&;xCG{UDUa)PwXUX(itg0DHpHo#PI4<|i%ko4fP26_-5?he=M zL8Y!BDYsWCLQYC@MiI|Ct_ylidwz4TR zAAAr3xM9Px4I@6TyTo<>t$~wfB`2tkY=Pd8lewHD9~v&yV+#bwb${>sXes>(dSqi6 z$gSsnKr#)%gsf=o`x_i*Er<}xMC%sszMGsnRoJ^XeBc2+Y?vA}h&OLOCJ6pVDGYJ+ zE;#XR`;j2PMMG(V2Z-ut zHySgEXwUAvzA7qmJy`bbx6#a*xgM10uIRds^Ag$=9>EdN^uSK3|NF2=**_;j4fNoR z^rHR$s0Uj>lzHCEloDCYg=ilH>s{TIGTE zm<(<1x=#hce-PH?a&>(O%S~0d8-J@><&zXFnkB#QfZ_7Z}z;6h$lYy zP-{gup5b|K3sH$|r`C#3ZS!6Cb&?(kIC^-Q>ppAS&vfnDY{Uo)da!-_UcUd1)>F|p z$Vn44E6>{iCnZZG$jp+H#&l0JIB}dmF$QheoL-c*WmG{)4+39=_!zC8JXO{HfaPUJZ(IeI&=DxofGz2%0Y|p-~HxQKraYI8U_N2Vb=D|e z3xfY5{+~@x%%(8h2>&EBvIq;&F$~}LyjSw+2@AfsM$v}^B|1{J9A{=2ZZYOj#@gZ% zi5dj!|Cy83^)P{kMbQ>W`}(paPk6Qo2qZEeAH!{X8RCW{Bn$N5MEVX~4pPTCKE0k{ z+p{feCbdLJxvn%5pV0bVlqadbbHO4oEQAA`LQ)V6;c@)6=e<#{xG|exab0NeK6DTC;5$+DC4B}jhXoY@nTc^j>@=_U z?huvuAV4%YJ2*5#9B=o1RM5}!7tv1+Q6^ Date: Sun, 11 Aug 2024 14:08:43 -0400 Subject: [PATCH 242/499] update appdata for LAMMPS-GUI --- tools/lammps-gui/lammps-gui.appdata.xml | 5 +++++ 1 file changed, 5 insertions(+) diff --git a/tools/lammps-gui/lammps-gui.appdata.xml b/tools/lammps-gui/lammps-gui.appdata.xml index b4d121e13d..1ceac968b1 100644 --- a/tools/lammps-gui/lammps-gui.appdata.xml +++ b/tools/lammps-gui/lammps-gui.appdata.xml @@ -54,6 +54,11 @@ + + + Add wizards for setting up LAMMPS tutorials + + First version packaged in flatpak format From 23139db8606573ef372baf4a45e9c2ac82d1af6f Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 11 Aug 2024 19:19:56 -0400 Subject: [PATCH 243/499] must use different conversion to const char* to avoid garbage output --- tools/lammps-gui/chartviewer.h | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/tools/lammps-gui/chartviewer.h b/tools/lammps-gui/chartviewer.h index 37a26c8b57..2f458304a4 100644 --- a/tools/lammps-gui/chartviewer.h +++ b/tools/lammps-gui/chartviewer.h @@ -90,7 +90,7 @@ public: int get_index() const { return index; }; int get_count() const { return series->count(); } - const char *get_title() const { return series->name().toLocal8Bit(); } + const char *get_title() const { return series->name().toStdString().c_str(); } double get_step(int index) const { return (index < 0) ? 0.0 : series->at(index).x(); } double get_data(int index) const { return (index < 0) ? 0.0 : series->at(index).y(); } From 9080d6bfed5ee55e448bedc258b08c72236857ad Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 11 Aug 2024 22:55:27 -0400 Subject: [PATCH 244/499] add wizard for tutorial 2 --- tools/lammps-gui/icons/tutorial2-logo.png | Bin 0 -> 72878 bytes tools/lammps-gui/lammpsgui.cpp | 160 ++++++++++++++++++++-- tools/lammps-gui/lammpsgui.h | 10 ++ tools/lammps-gui/lammpsgui.qrc | 1 + 4 files changed, 163 insertions(+), 8 deletions(-) create mode 100644 tools/lammps-gui/icons/tutorial2-logo.png diff --git a/tools/lammps-gui/icons/tutorial2-logo.png b/tools/lammps-gui/icons/tutorial2-logo.png new file mode 100644 index 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wizard->addPage(tutorial2_directory()); + wizard->addPage(tutorial2_finish()); wizard->setWindowTitle("Tutorial 2 Setup Wizard"); + wizard->setWizardStyle(QWizard::ModernStyle); wizard->show(); } QWizardPage *LammpsGui::tutorial2_intro() { auto *page = new QWizardPage; - page->setTitle("Starting Tutorial 2"); - auto *label = new QLabel("This wizard will guide you to get set up for working " - "through the Tutorial 2 from lammpstutorials.github.io."); + page->setTitle("Getting Started With Tutorial 2"); + page->setPixmap(QWizard::WatermarkPixmap, QPixmap(":/icons/tutorial2-logo.png")); + + // XXX TODO: update URL to published tutorial DOI + auto *label = + new QLabel("

This wizard will help you to select and populate a folder with " + "materials required to work through tutorial 2 from a fourthcoming " + "LAMMPS tutorial using LAMMPS-GUI by Simon Gravelle, Jake Gissinger, " + "and Axel Kohlmeyer.

\n" + "The work-in-progress materials for this tutorial are available at: " + "github.com/lammpstutorials/lammpstutorials-article


\n" + "
\n" + "

Click on the \"Next\" button to begin.

"); + label->setWordWrap(true); + + auto *layout = new QVBoxLayout; + layout->addWidget(label); + page->setLayout(layout); + return page; +} + +QWizardPage *LammpsGui::tutorial2_info() +{ + auto *page = new QWizardPage; + page->setTitle("Contents of Tutorial 2"); + page->setPixmap(QWizard::WatermarkPixmap, QPixmap(":/icons/tutorial2-logo.png")); + + auto *label = + new QLabel("

In tutorial 2 you will learn about setting up a simulation for a molecular " + "system with bonds. The target is to simulate a carbon nanotube with a " + "conventional molecular force field under growing strain and observe the " + "response to it. Since bonds are represented by a harmonic potential, they " + "cannot break. This is then compared to simulating the same system with a " + "reactive force field (AIREBO) where bonds may be broken and formed.

" + "
\n" + "

Click on the \"Next\" button to select a folder.

"); label->setWordWrap(true); auto *layout = new QVBoxLayout; @@ -1693,11 +1730,79 @@ QWizardPage *LammpsGui::tutorial2_directory() { auto *page = new QWizardPage; page->setTitle("Select Directory for Tutorial 2"); - auto *label = new QLabel("Please select a directory to store the files for tutorial 2"); + page->setPixmap(QWizard::WatermarkPixmap, QPixmap(":/icons/tutorial2-logo.png")); + + auto *frame = new QFrame; + auto *label = new QLabel( + "

Select a directory to store the files for tutorial 2. The directory will be " + "created if necessary and LAMMPS-GUI will download the files required for the " + "tutorial.

\n" + "

If selected, an existing directory may be cleared.

\n" + "

Also, available files of the tutorial solution may be downloaded to a " + "folder \"solution\", if requested.

\n" + "
\n"); + label->setWordWrap(true); + + auto *dirlayout = new QHBoxLayout; + auto *directory = new QLineEdit; + // if we are already in the tutorial folder, stay there + if (!current_dir.endsWith("tutorial2")) { + // if current dir is home, or application folder, switch to desktop path + if ((current_dir == QDir::homePath()) || current_dir.contains("AppData") || + current_dir.contains("Program Files")) { + current_dir = QStandardPaths::writableLocation(QStandardPaths::DesktopLocation); + } + current_dir += "/tutorial2"; + } + directory->setText(current_dir); + + auto *dirbutton = new QPushButton("&Choose"); + dirlayout->addWidget(directory); + dirlayout->addWidget(dirbutton); + directory->setObjectName("t2_directory"); + connect(dirbutton, &QPushButton::released, this, &LammpsGui::get_directory); + + auto *grid = new QGridLayout; + auto *purgeval = new QCheckBox; + auto *solval = new QCheckBox; + auto *purgelabel = new QLabel("Remove existing files from directory"); + auto *sollabel = new QLabel("Download solutions"); + purgeval->setCheckState(Qt::Unchecked); + purgeval->setObjectName("t2_dirpurge"); + solval->setCheckState(Qt::Unchecked); + solval->setObjectName("t2_getsolution"); + grid->addWidget(purgeval, 0, 0, Qt::AlignVCenter); + grid->addWidget(purgelabel, 0, 1, Qt::AlignVCenter); + grid->addWidget(solval, 1, 0, Qt::AlignVCenter); + grid->addWidget(sollabel, 1, 1, Qt::AlignVCenter); + grid->setColumnStretch(0, 0); + grid->setColumnStretch(1, 100); + + auto *layout = new QVBoxLayout(frame); + layout->addWidget(label); + layout->addLayout(dirlayout); + layout->addLayout(grid); + + page->setLayout(layout); + return page; +} + +QWizardPage *LammpsGui::tutorial2_finish() +{ + auto *page = new QWizardPage; + page->setTitle("Start Tutorial 2"); + page->setPixmap(QWizard::WatermarkPixmap, QPixmap(":/icons/tutorial2-logo.png")); + + auto *label = new QLabel("

You are now ready to start tutorial 2.

\n" + "
\n" + "

Click on the \"Finish\" button to " + "complete the setup.

"); label->setWordWrap(true); auto *layout = new QVBoxLayout; layout->addWidget(label); + layout->setStretch(0, 100); + page->setLayout(layout); return page; } @@ -1881,7 +1986,7 @@ void LammpsGui::setup_tutorial(int tutno, const QString &dir, bool purgedir, boo lammps.command(QString("shell cd " + dir).toLocal8Bit()); // read and process manifest - lammps.command(geturl.arg(1).arg(".manifest").toLocal8Bit()); + lammps.command(geturl.arg(tutno).arg(".manifest").toLocal8Bit()); QFile manifest(".manifest"); QString line, first; if (manifest.open(QIODevice::ReadOnly)) { @@ -1895,12 +2000,12 @@ void LammpsGui::setup_tutorial(int tutno, const QString &dir, bool purgedir, boo // file in subfolder if (line.contains('/')) { if (getsolution && line.startsWith("solution")) { - lammps.command(geturl.arg(1).arg(line).toLocal8Bit()); + lammps.command(geturl.arg(tutno).arg(line).toLocal8Bit()); } } else { // first file is the initial template if (first.isEmpty()) first = line; - lammps.command(geturl.arg(1).arg(line).toLocal8Bit()); + lammps.command(geturl.arg(tutno).arg(line).toLocal8Bit()); } } manifest.close(); @@ -1948,6 +2053,45 @@ void Tutorial1Wizard::accept() QDialog::accept(); } +Tutorial2Wizard::Tutorial2Wizard(QWidget *parent) : QWizard(parent) +{ + setWindowIcon(QIcon(":/icons/tutorial-logo.png")); +} + +// actions to perform when the wizard for tutorial 2 is complete +// and the user has clicked on "Finish" + +void Tutorial2Wizard::accept() +{ + // get pointers to the widgets with the information we need + auto *dirname = findChild("t2_directory"); + auto *dirpurge = findChild("t2_dirpurge"); + auto *getsol = findChild("t2_getsolution"); + + // create and populate directory. + if (dirname) { + QDir directory; + auto curdir = dirname->text().trimmed(); + if (!directory.mkpath(curdir)) { + QMessageBox::warning(this, "Warning", + "Cannot create tutorial 2 working directory " + curdir + + ".\n\nGoing back to directory selection."); + back(); + return; + } + + bool purgedir = dirpurge && (dirpurge->checkState() == Qt::Checked); + bool getsolution = getsol && (getsol->checkState() == Qt::Checked); + + // get hold of LAMMPS-GUI main widget + LammpsGui *main = nullptr; + for (QWidget *widget : QApplication::topLevelWidgets()) + if (widget->objectName() == "LammpsGui") main = dynamic_cast(widget); + if (main) main->setup_tutorial(2, curdir, purgedir, getsolution); + } + QDialog::accept(); +} + // Local Variables: // c-basic-offset: 4 // End: diff --git a/tools/lammps-gui/lammpsgui.h b/tools/lammps-gui/lammpsgui.h index 255df4e150..ce89d23998 100644 --- a/tools/lammps-gui/lammpsgui.h +++ b/tools/lammps-gui/lammpsgui.h @@ -64,6 +64,7 @@ class LammpsGui : public QMainWindow { friend class CodeEditor; friend class GeneralTab; friend class Tutorial1Wizard; + friend class Tutorial2Wizard; public: LammpsGui(QWidget *parent = nullptr, const char *filename = nullptr); @@ -86,7 +87,9 @@ protected: QWizardPage *tutorial1_directory(); QWizardPage *tutorial1_finish(); QWizardPage *tutorial2_intro(); + QWizardPage *tutorial2_info(); QWizardPage *tutorial2_directory(); + QWizardPage *tutorial2_finish(); void setup_tutorial(int tutno, const QString &dir, bool purgedir, bool getsolution); void purge_inspect_list(); bool eventFilter(QObject *watched, QEvent *event) override; @@ -180,6 +183,13 @@ public: void accept() override; }; +class Tutorial2Wizard : public QWizard { + Q_OBJECT + +public: + Tutorial2Wizard(QWidget *parent = nullptr); + void accept() override; +}; #endif // LAMMPSGUI_H // Local Variables: diff --git a/tools/lammps-gui/lammpsgui.qrc b/tools/lammps-gui/lammpsgui.qrc index c6be49a40b..5de1a5efba 100644 --- a/tools/lammps-gui/lammpsgui.qrc +++ b/tools/lammps-gui/lammpsgui.qrc @@ -3,6 +3,7 @@ icons/lammps-icon-128x128.png icons/tutorial1-logo.png + icons/tutorial2-logo.png help_index.table lammps_internal_commands.txt From 9ab07ecba698734e91f32d20570da3ba3c58d4c2 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 11 Aug 2024 22:55:37 -0400 Subject: [PATCH 245/499] don't return temporaries --- tools/lammps-gui/chartviewer.h | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/tools/lammps-gui/chartviewer.h b/tools/lammps-gui/chartviewer.h index 2f458304a4..11a8980d5f 100644 --- a/tools/lammps-gui/chartviewer.h +++ b/tools/lammps-gui/chartviewer.h @@ -90,7 +90,7 @@ public: int get_index() const { return index; }; int get_count() const { return series->count(); } - const char *get_title() const { return series->name().toStdString().c_str(); } + QString get_title() const { return series->name(); } double get_step(int index) const { return (index < 0) ? 0.0 : series->at(index).x(); } double get_data(int index) const { return (index < 0) ? 0.0 : series->at(index).y(); } From accbd69c0327fc1992d233e84ab3e38afb6efbbd Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 11 Aug 2024 23:15:21 -0400 Subject: [PATCH 246/499] use more reliable conversion to const char * --- tools/lammps-gui/lammpsgui.cpp | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/tools/lammps-gui/lammpsgui.cpp b/tools/lammps-gui/lammpsgui.cpp index 89597ec7fe..d45f229b84 100644 --- a/tools/lammps-gui/lammpsgui.cpp +++ b/tools/lammps-gui/lammpsgui.cpp @@ -1983,10 +1983,10 @@ void LammpsGui::setup_tutorial(int tutno, const QString &dir, bool purgedir, boo start_lammps(); lammps.command("clear"); - lammps.command(QString("shell cd " + dir).toLocal8Bit()); + lammps.command(QString("shell cd " + dir).toStdString().c_str()); // read and process manifest - lammps.command(geturl.arg(tutno).arg(".manifest").toLocal8Bit()); + lammps.command(geturl.arg(tutno).arg(".manifest").toStdString().c_str()); QFile manifest(".manifest"); QString line, first; if (manifest.open(QIODevice::ReadOnly)) { @@ -2000,12 +2000,12 @@ void LammpsGui::setup_tutorial(int tutno, const QString &dir, bool purgedir, boo // file in subfolder if (line.contains('/')) { if (getsolution && line.startsWith("solution")) { - lammps.command(geturl.arg(tutno).arg(line).toLocal8Bit()); + lammps.command(geturl.arg(tutno).arg(line).toStdString().c_str()); } } else { // first file is the initial template if (first.isEmpty()) first = line; - lammps.command(geturl.arg(tutno).arg(line).toLocal8Bit()); + lammps.command(geturl.arg(tutno).arg(line).toStdString().c_str()); } } manifest.close(); From 243b5934265902f7c1d68ff976d051f5299c79ad Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 11 Aug 2024 23:23:58 -0400 Subject: [PATCH 247/499] add permission to desktop --- tools/lammps-gui/org.lammps.lammps-gui.yml | 1 + 1 file changed, 1 insertion(+) diff --git a/tools/lammps-gui/org.lammps.lammps-gui.yml b/tools/lammps-gui/org.lammps.lammps-gui.yml index 2ad746a2a0..f6ad23ea36 100644 --- a/tools/lammps-gui/org.lammps.lammps-gui.yml +++ b/tools/lammps-gui/org.lammps.lammps-gui.yml @@ -8,6 +8,7 @@ finish-args: - --socket=fallback-x11 - --socket=wayland - --filesystem=host + - --filesystem=xdg-desktop build-options: build-args: - --share=network From d759d8acf701e0015490941be052a69f0c883af7 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 11 Aug 2024 23:40:17 -0400 Subject: [PATCH 248/499] must have network access for the flatpak app --- tools/lammps-gui/org.lammps.lammps-gui.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/tools/lammps-gui/org.lammps.lammps-gui.yml b/tools/lammps-gui/org.lammps.lammps-gui.yml index f6ad23ea36..26f35531ce 100644 --- a/tools/lammps-gui/org.lammps.lammps-gui.yml +++ b/tools/lammps-gui/org.lammps.lammps-gui.yml @@ -8,7 +8,7 @@ finish-args: - --socket=fallback-x11 - --socket=wayland - --filesystem=host - - --filesystem=xdg-desktop + - --share=network build-options: build-args: - --share=network From f98568c350231bb7a0c98d4b1356f742e09bdf3a Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 12 Aug 2024 00:57:50 -0400 Subject: [PATCH 249/499] add completer for extra/* arguments to read_data --- tools/lammps-gui/codeeditor.cpp | 16 +++++++++++++--- tools/lammps-gui/codeeditor.h | 3 ++- tools/lammps-gui/lammpsgui.cpp | 10 ++++++++++ 3 files changed, 25 insertions(+), 4 deletions(-) diff --git a/tools/lammps-gui/codeeditor.cpp b/tools/lammps-gui/codeeditor.cpp index 8d52513bc9..fd86b5199e 100644 --- a/tools/lammps-gui/codeeditor.cpp +++ b/tools/lammps-gui/codeeditor.cpp @@ -143,7 +143,8 @@ CodeEditor::CodeEditor(QWidget *parent) : minimize_comp(new QCompleter(this)), variable_comp(new QCompleter(this)), units_comp(new QCompleter(this)), group_comp(new QCompleter(this)), varname_comp(new QCompleter(this)), fixid_comp(new QCompleter(this)), - compid_comp(new QCompleter(this)), file_comp(new QCompleter(this)), highlight(NO_HIGHLIGHT) + compid_comp(new QCompleter(this)), file_comp(new QCompleter(this)), + extra_comp(new QCompleter(this)), highlight(NO_HIGHLIGHT) { help_action = new QShortcut(QKeySequence::fromString("Ctrl+?"), parent); connect(help_action, &QShortcut::activated, this, &CodeEditor::get_help); @@ -180,6 +181,7 @@ CodeEditor::CodeEditor(QWidget *parent) : COMPLETER_SETUP(fixid_comp); COMPLETER_SETUP(compid_comp); COMPLETER_SETUP(file_comp); + COMPLETER_SETUP(extra_comp); #undef COMPLETER_SETUP // initialize help system @@ -248,6 +250,7 @@ CodeEditor::~CodeEditor() delete fixid_comp; delete compid_comp; delete file_comp; + delete extra_comp; } int CodeEditor::lineNumberAreaWidth() @@ -396,6 +399,7 @@ COMPLETER_INIT_FUNC(integrate, Integrate) COMPLETER_INIT_FUNC(minimize, Minimize) COMPLETER_INIT_FUNC(variable, Variable) COMPLETER_INIT_FUNC(units, Units) +COMPLETER_INIT_FUNC(extra, Extra) #undef COMPLETER_INIT_FUNC @@ -1051,6 +1055,8 @@ void CodeEditor::runCompletion() current_comp = fixid_comp; else if (selected.startsWith("F_")) current_comp = fixid_comp; + else if ((words[0] == "read_data") && selected.startsWith("ex")) + current_comp = extra_comp; else if ((words[0] == "fitpod") || (words[0] == "molecule")) { if (selected.contains('/')) { if (popup && popup->isVisible()) popup->hide(); @@ -1099,6 +1105,8 @@ void CodeEditor::runCompletion() current_comp = fixid_comp; else if (selected.startsWith("F_")) current_comp = fixid_comp; + else if ((words[0] == "read_data") && selected.startsWith("ex")) + current_comp = extra_comp; if (current_comp) { current_comp->setCompletionPrefix(words[3].c_str()); @@ -1128,6 +1136,8 @@ void CodeEditor::runCompletion() current_comp = fixid_comp; else if (selected.startsWith("F_")) current_comp = fixid_comp; + else if ((words[0] == "read_data") && selected.startsWith("ex")) + current_comp = extra_comp; if (current_comp) { current_comp->setCompletionPrefix(selected); @@ -1265,14 +1275,14 @@ void CodeEditor::open_url() void CodeEditor::view_file() { - auto *act = qobject_cast(sender()); + auto *act = qobject_cast(sender()); auto *guimain = qobject_cast(parent()); guimain->view_file(act->data().toString()); } void CodeEditor::inspect_file() { - auto *act = qobject_cast(sender()); + auto *act = qobject_cast(sender()); auto *guimain = qobject_cast(parent()); guimain->inspect_file(act->data().toString()); } diff --git a/tools/lammps-gui/codeeditor.h b/tools/lammps-gui/codeeditor.h index 79688b46ac..a34b99cbce 100644 --- a/tools/lammps-gui/codeeditor.h +++ b/tools/lammps-gui/codeeditor.h @@ -64,6 +64,7 @@ public: void setMinimizeList(const QStringList &words); void setVariableList(const QStringList &words); void setUnitsList(const QStringList &words); + void setExtraList(const QStringList &words); void setGroupList(); void setVarNameList(); void setComputeIDList(); @@ -104,7 +105,7 @@ private: QCompleter *current_comp, *command_comp, *fix_comp, *compute_comp, *dump_comp, *atom_comp, *pair_comp, *bond_comp, *angle_comp, *dihedral_comp, *improper_comp, *kspace_comp, *region_comp, *integrate_comp, *minimize_comp, *variable_comp, *units_comp, *group_comp, - *varname_comp, *fixid_comp, *compid_comp, *file_comp; + *varname_comp, *fixid_comp, *compid_comp, *file_comp, *extra_comp; int highlight; bool reformat_on_return; diff --git a/tools/lammps-gui/lammpsgui.cpp b/tools/lammps-gui/lammpsgui.cpp index d45f229b84..7be4add638 100644 --- a/tools/lammps-gui/lammpsgui.cpp +++ b/tools/lammps-gui/lammpsgui.cpp @@ -334,6 +334,16 @@ LammpsGui::LammpsGui(QWidget *parent, const char *filename) : style_list.sort(); ui->textEdit->setUnitsList(style_list); + style_list.clear(); + const char *extraargs[] = {"extra/atom/types", "extra/bond/types", + "extra/angle/types", "extra/dihedral/types", + "extra/improper/types", "extra/bond/per/atom", + "extra/angle/per/atom", "extra/dihedral/per/atom", + "extra/improper/per/atom", "extra/special/per/atom"}; + for (const auto *const extra : extraargs) + style_list << extra; + ui->textEdit->setExtraList(style_list); + ui->textEdit->setFileList(); #define ADD_STYLES(keyword, Type) \ From fe98a875bb1970944683e8c1c246cfe84d9c71f9 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 12 Aug 2024 10:26:56 -0400 Subject: [PATCH 250/499] must check more thoroughly --- src/RHEO/pair_rheo.cpp | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/RHEO/pair_rheo.cpp b/src/RHEO/pair_rheo.cpp index 520a1c4470..8feac7ddcd 100644 --- a/src/RHEO/pair_rheo.cpp +++ b/src/RHEO/pair_rheo.cpp @@ -461,13 +461,13 @@ void PairRHEO::coeff(int narg, char **arg) void PairRHEO::setup() { - auto fixes = modify->get_fix_by_style("rheo"); + auto fixes = modify->get_fix_by_style("^rheo$"); if (fixes.size() == 0) error->all(FLERR, "Need to define fix rheo to use pair rheo"); if (fixes.size() > 1) error->all(FLERR, "Must have only one fix rheo defined"); fix_rheo = dynamic_cast(fixes[0]); // Currently only allow one instance of fix rheo/pressure - fixes = modify->get_fix_by_style("rheo/pressure"); + fixes = modify->get_fix_by_style("^rheo/pressure$"); if (fixes.size() == 0) error->all(FLERR, "Need to define fix rheo/pressure to use pair rheo"); if (fixes.size() > 1) error->all(FLERR, "Must have only one fix rheo/pressure defined"); fix_pressure = dynamic_cast(fixes[0]); From 462e9756ce066b3a6a95175c6bf837e3d43c4ef8 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 12 Aug 2024 10:54:00 -0400 Subject: [PATCH 251/499] fix box dimensions to comply with stricter requirement for 2d geometries --- examples/multi/data.powerlaw | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/examples/multi/data.powerlaw b/examples/multi/data.powerlaw index 2ce54cf4a6..22a4549395 100644 --- a/examples/multi/data.powerlaw +++ b/examples/multi/data.powerlaw @@ -5,7 +5,7 @@ LAMMPS data file via write_data, version 24 Dec 2020, timestep = 400000 9.95143358025075 331.8139610404791 xlo xhi 9.95143358025075 331.8139610404791 ylo yhi -0 1 zlo zhi +-0.5 0.5 zlo zhi 0 0 0 xy xz yz Atoms # sphere From bbd72a8960cf8d6699bbfb8003dc686d1db82b16 Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Mon, 12 Aug 2024 09:59:58 -0500 Subject: [PATCH 252/499] Switched the order of the checks for ERROR in the output to be first --- tools/regression-tests/run_tests.py | 31 +++++++++++++++-------------- 1 file changed, 16 insertions(+), 15 deletions(-) diff --git a/tools/regression-tests/run_tests.py b/tools/regression-tests/run_tests.py index b89668c574..358876d7af 100644 --- a/tools/regression-tests/run_tests.py +++ b/tools/regression-tests/run_tests.py @@ -11,8 +11,11 @@ With the current features, users can: + specify the examples subfolders (thus the reference log files) seperately (e.g. from other LAMMPS versions or commits) + specify tolerances for individual quantities for any input script to override the global values + launch tests with `mpirun` with all supported command line features (multiple procs, multiple paritions, and suffices) - + skip certain input files if not interested, or no reference log file exists + + skip certain input files (whose names match specified patterns) if not interested, or packaged not installed, or no reference log file exists + simplify the main LAMMPS builds, as long as a LAMMPS binary is available + + keep track of the testing progress to resume the testing from the last checkpoint (skipping completed runs) + + distribute the input list across multiple processes via multiprocessing, or + split the list of input scripts into separate runs (there are 800+ input script under the top-level examples) Limitations: - input scripts use thermo style multi (e.g., examples/peptide) do not work with the expected thermo output format @@ -20,9 +23,6 @@ Limitations: - testing accelerator packages (GPU, INTEL, KOKKOS, OPENMP) need separate config files, "args: -sf omp -pk omp 4" TODO: - + keep track of the testing progress to resume the testing from the last checkpoint - + distribute the input list across multiple processes via multiprocessing, or - split the list of input scripts into separate runs (there are 800+ input script under the top-level examples) + be able to be invoked from run_tests in the lammps-testing infrastruture The following Python packages need to be installed into an activated environment: @@ -282,17 +282,6 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file # restore the nprocs value in the configuration config['nprocs'] = saved_nprocs - if "Step" not in output or "Loop" not in output: - logger.info(f" ERROR: no Step nor Loop in the output.\n") - logger.info(f"\n{input_test}:") - logger.info(f"\n Output:\n{output}") - logger.info(f"\n Error:\n{error}") - progress.write(f"{input}: {{ folder: {input_folder}, status: \"error, no Step nor Loop in the output.\" }}\n") - progress.close() - num_error = num_error + 1 - test_id = test_id + 1 - continue - # check if the output contains ERROR if "ERROR" in output: cmd_str = "grep ERROR log.lammps" @@ -319,6 +308,18 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file test_id = test_id + 1 continue + # if there is no ERROR in the output, then there is something irregular in the run + if "Step" not in output or "Loop" not in output: + logger.info(f" ERROR: no Step nor Loop in the output.\n") + logger.info(f"\n{input_test}:") + logger.info(f"\n Output:\n{output}") + logger.info(f"\n Error:\n{error}") + progress.write(f"{input}: {{ folder: {input_folder}, status: \"error, no Step nor Loop in the output.\" }}\n") + progress.close() + num_error = num_error + 1 + test_id = test_id + 1 + continue + # check if a log.lammps file exists in the current folder if os.path.isfile("log.lammps") == False: logger.info(f" ERROR: No log.lammps generated with {input_test} with return code {returncode}.\n") From 24436e34634ecb7bb7379df2d9f40c40b4d75ffe Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 12 Aug 2024 11:11:32 -0400 Subject: [PATCH 253/499] fix typo --- doc/lammps.1 | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/doc/lammps.1 b/doc/lammps.1 index cd68ef14aa..00d8a4f61f 100644 --- a/doc/lammps.1 +++ b/doc/lammps.1 @@ -228,7 +228,7 @@ manual for details on either of the two commands. .TP \fB\-r2info ...\fR or \fB\-restart2info ...\fR -Write infomation about the previously written by +Write information about the previously written by .B LAMMPS to the screen and immediately exit. Following argument, additional keywords for the From a1adf5d2d16bcea96d97271e2c0cbb65eded2010 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 12 Aug 2024 21:04:12 -0400 Subject: [PATCH 254/499] avoid mismatched new/deletep[] and malloc()/free() --- src/COLVARS/fix_colvars.cpp | 20 ++++++++------------ 1 file changed, 8 insertions(+), 12 deletions(-) diff --git a/src/COLVARS/fix_colvars.cpp b/src/COLVARS/fix_colvars.cpp index 71987a15d9..99112d7533 100644 --- a/src/COLVARS/fix_colvars.cpp +++ b/src/COLVARS/fix_colvars.cpp @@ -398,14 +398,15 @@ int FixColvars::modify_param(int narg, char **arg) for (int i = 0; i < narg; i++) { // Substitute LAMMPS variables - // See https://github.com/lammps/lammps/commit/f9be11ac8ab460edff3709d66734d3fc2cd806dd + char *new_arg = arg[i]; int ncopy = strlen(new_arg) + 1; - char *copy = utils::strdup(new_arg); - char *work = new char[ncopy]; int nwork = ncopy; + auto *copy = (char *) memory->smalloc(ncopy * sizeof(char), "fix/colvar:copy"); + auto *work = (char *) memory->smalloc(ncopy * sizeof(char), "fix/colvar:work"); + strncpy(copy, new_arg, ncopy); lmp->input->substitute(copy,work,ncopy,nwork,0); - delete[] work; + memory->sfree(work); new_arg = copy; script_args[i+1] = reinterpret_cast(new_arg); @@ -415,15 +416,10 @@ int FixColvars::modify_param(int narg, char **arg) error_code |= script->run(narg+1, script_args); std::string const result = proxy->get_error_msgs() + script->str_result(); - if (result.size()) { - std::istringstream is(result); - std::string line; - while (std::getline(is, line)) { - if (lmp->screen) fprintf(lmp->screen, "%s\n", line.c_str()); - if (lmp->logfile) fprintf(lmp->logfile, "%s\n", line.c_str()); - } - } + if (result.size()) utils::logmesg(lmp, result); + // free allocated memory + for (int i = 0; i < narg; i++) memory->sfree(script_args[i+1]); return (error_code == COLVARSCRIPT_OK) ? narg : 0; } else { From 8a77949db22c5a96d81b9dd55ec620b6df77434d Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 12 Aug 2024 21:19:46 -0400 Subject: [PATCH 255/499] cleanly demo/test using restart files without leaving binary files behind --- examples/template/in.mol-restart-mix | 9 + examples/template/in.tmpl-restart-mix | 9 + .../log.12Aug24.mol-restart-mix.g++.1 | 302 +++++++++++++++++ .../log.12Aug24.mol-restart-mix.g++.4 | 303 ++++++++++++++++++ .../log.12Aug24.tmpl-restart-mix.g++.1 | 295 +++++++++++++++++ .../log.12Aug24.tmpl-restart-mix.g++.4 | 296 +++++++++++++++++ .../log.22Oct20.mol-restart-mix.g++.1 | 106 ------ .../log.22Oct20.mol-restart-mix.g++.4 | 107 ------- .../log.22Oct20.tmpl-restart-mix.g++.1 | 102 ------ .../log.22Oct20.tmpl-restart-mix.g++.4 | 101 ------ 10 files changed, 1214 insertions(+), 416 deletions(-) create mode 100644 examples/template/log.12Aug24.mol-restart-mix.g++.1 create mode 100644 examples/template/log.12Aug24.mol-restart-mix.g++.4 create mode 100644 examples/template/log.12Aug24.tmpl-restart-mix.g++.1 create mode 100644 examples/template/log.12Aug24.tmpl-restart-mix.g++.4 delete mode 100644 examples/template/log.22Oct20.mol-restart-mix.g++.1 delete mode 100644 examples/template/log.22Oct20.mol-restart-mix.g++.4 delete mode 100644 examples/template/log.22Oct20.tmpl-restart-mix.g++.1 delete mode 100644 examples/template/log.22Oct20.tmpl-restart-mix.g++.4 diff --git a/examples/template/in.mol-restart-mix b/examples/template/in.mol-restart-mix index f6fe584e0f..c24857d5d2 100644 --- a/examples/template/in.mol-restart-mix +++ b/examples/template/in.mol-restart-mix @@ -1,6 +1,12 @@ # demo for atom style template simulating a cyclohexane methane mixture # part 3: continuing from restart file +# run the first part and write out restart +include in.molecular-mix +write_restart molecular-mix.restart + +# now restart +clear molecule cychex cyclohexane.mol read_restart molecular-mix.restart @@ -9,3 +15,6 @@ thermo 100 fix 1 all nvt temp 300.0 300.0 1.0 # dump 1 all custom 100 custom template-mix.lammpstrj id xu yu zu run 2000 + +# clean up +shell rm molecular-mix.restart diff --git a/examples/template/in.tmpl-restart-mix b/examples/template/in.tmpl-restart-mix index cd9ea605a0..5f527ba362 100644 --- a/examples/template/in.tmpl-restart-mix +++ b/examples/template/in.tmpl-restart-mix @@ -1,6 +1,12 @@ # demo for atom style template simulating a cyclohexane methane mixture # part 3: continuing from restart file +# run the first part and write out restart +include in.template-mix +write_restart template-mix.restart + +# now restart +clear molecule cychex cyclohexane.mol read_restart template-mix.restart @@ -9,3 +15,6 @@ thermo 100 fix 1 all nvt temp 300.0 300.0 1.0 # dump 1 all custom 100 custom template-mix.lammpstrj id xu yu zu run 2000 + +# clean up +shell rm template-mix.restart diff --git a/examples/template/log.12Aug24.mol-restart-mix.g++.1 b/examples/template/log.12Aug24.mol-restart-mix.g++.1 new file mode 100644 index 0000000000..9e297dec0b --- /dev/null +++ b/examples/template/log.12Aug24.mol-restart-mix.g++.1 @@ -0,0 +1,302 @@ +LAMMPS (27 Jun 2024) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# demo for atom style template simulating a cyclohexane methane mixture +# part 3: continuing from restart file + +# run the first part and write out restart +include in.molecular-mix +# demo for atom style template simulating a cyclohexane methane mixture + +units real +boundary p p p +molecule cychex cyclohexane.mol +Read molecule template cychex: +LAMMPS molecule file. Cyclohexane(UA) + 1 molecules + 0 fragments + 6 atoms with max type 1 + 6 bonds with max type 1 + 6 angles with max type 1 + 6 dihedrals with max type 1 + 0 impropers with max type 0 +atom_style molecular + +pair_style lj/cut 12.0 +pair_modify mix geometric tail yes +bond_style harmonic +angle_style harmonic +dihedral_style harmonic + +lattice sc 6.0 +Lattice spacing in x,y,z = 6 6 6 +variable boxlen index 4.0 +region box block -${boxlen} ${boxlen} -${boxlen} ${boxlen} -${boxlen} ${boxlen} units lattice +region box block -4.0 ${boxlen} -${boxlen} ${boxlen} -${boxlen} ${boxlen} units lattice +region box block -4.0 4.0 -${boxlen} ${boxlen} -${boxlen} ${boxlen} units lattice +region box block -4.0 4.0 -4.0 ${boxlen} -${boxlen} ${boxlen} units lattice +region box block -4.0 4.0 -4.0 4.0 -${boxlen} ${boxlen} units lattice +region box block -4.0 4.0 -4.0 4.0 -4.0 ${boxlen} units lattice +region box block -4.0 4.0 -4.0 4.0 -4.0 4.0 units lattice +create_box 2 box bond/types 1 angle/types 1 dihedral/types 1 extra/special/per/atom 6 extra/bond/per/atom 2 extra/angle/per/atom 2 extra/dihedral/per/atom 2 +Created orthogonal box = (-24 -24 -24) to (24 24 24) + 1 by 1 by 1 MPI processor grid + +create_atoms 0 box mol cychex 734594 +Created 3072 atoms + using lattice units in orthogonal box = (-24 -24 -24) to (24 24 24) + create_atoms CPU = 0.004 seconds +create_atoms 2 random 800 495437 box +Created 800 atoms + using lattice units in orthogonal box = (-24 -24 -24) to (24 24 24) + create_atoms CPU = 0.000 seconds + +mass 1 14.027 +mass 2 16.043 + +pair_coeff 1 1 0.1180 3.905 +pair_coeff 2 2 0.2940 3.730 + +bond_coeff 1 260.00 1.5260 +angle_coeff 1 63.0 112.40 +dihedral_coeff 1 2.0 1 3 + +thermo 100 +minimize 0.001 0.001 500 1000 +Generated 1 of 1 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 14 + ghost atom cutoff = 14 + binsize = 7, bins = 7 7 7 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 12.28 | 12.28 | 12.28 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0 4.3897851e+13 341.92144 4.3897851e+13 1.0886888e+14 + 100 0 -4351.8383 516.49891 -3835.3394 11635.037 + 190 0 -6191.8196 457.61266 -5734.2069 4365.4279 +Loop time of 2.5667 on 1 procs for 190 steps with 3872 atoms + +99.6% CPU use with 1 MPI tasks x 1 OpenMP threads + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + 43897850768892.8 -5729.17409504969 -5734.20694761353 + Force two-norm initial, final = 1.1080994e+15 72.745546 + Force max component initial, final = 4.6607099e+14 17.390179 + Final line search alpha, max atom move = 0.0041638487 0.072410076 + Iterations, force evaluations = 190 297 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 2.2379 | 2.2379 | 2.2379 | 0.0 | 87.19 +Bond | 0.070658 | 0.070658 | 0.070658 | 0.0 | 2.75 +Neigh | 0.21093 | 0.21093 | 0.21093 | 0.0 | 8.22 +Comm | 0.012111 | 0.012111 | 0.012111 | 0.0 | 0.47 +Output | 3.0458e-05 | 3.0458e-05 | 3.0458e-05 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.03504 | | | 1.37 + +Nlocal: 3872 ave 3872 max 3872 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 12122 ave 12122 max 12122 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 774375 ave 774375 max 774375 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 774375 +Ave neighs/atom = 199.99354 +Ave special neighs/atom = 3.9669421 +Neighbor list builds = 14 +Dangerous builds = 0 +reset_timestep 0 + +velocity all create 100.0 6234235 +fix 1 all nvt temp 100.0 300.0 1.0 +# dump 1 all custom 100 cychex-methane.lammpstrj id xu yu zu +run 2500 +Generated 1 of 1 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 11.16 | 11.16 | 11.16 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 100 -6191.8196 457.61266 -4580.3354 4842.371 + 100 106.81292 -5670.2785 921.2043 -3516.5903 5959.4321 + 200 119.24063 -5701.0127 1040.0231 -3285.1059 6755.2619 + 300 127.28216 -5706.3887 1026.2838 -3211.4322 6076.6123 + 400 133.79038 -5734.0279 1113.6088 -3076.65 6583.9393 + 500 138.77685 -5756.2532 1192.1349 -2962.8117 6436.3524 + 600 149.39857 -5730.563 1206.6372 -2800.0582 6357.5889 + 700 155.5825 -5671.0161 929.50406 -2946.2899 7697.5164 + 800 161.24677 -5628.3833 1186.5533 -2581.2493 5840.6503 + 900 172.81747 -5638.6453 1148.683 -2495.8707 8169.3352 + 1000 182.2048 -5579.5767 909.90783 -2567.2594 6270.7354 + 1100 188.95766 -5548.999 1183.6644 -2185.0058 7711.9244 + 1200 195.22147 -5511.6798 1111.3361 -2147.7386 7656.4439 + 1300 205.15867 -5431.6966 1195.8143 -1868.6148 7021.8716 + 1400 211.44641 -5410.5687 1299.0501 -1671.6986 8903.0061 + 1500 223.70124 -5359.4567 1388.4189 -1389.8128 6919.2408 + 1600 231.75318 -5288.3343 1348.829 -1265.3712 9409.2728 + 1700 229.61746 -5259.4318 1194.5663 -1415.375 7387.4923 + 1800 245.62483 -5281.0755 1389.3362 -1057.5441 9421.7241 + 1900 250.69445 -5158.7006 1236.5167 -1029.4919 8649.4835 + 2000 259.50657 -5148.4153 1485.1392 -668.90355 9130.4701 + 2100 270.77108 -5092.6634 1418.7937 -549.51913 9666.5632 + 2200 272.30152 -5079.7585 1514.5708 -423.17779 8568.2546 + 2300 285.20945 -5085.6197 1492.5671 -302.10191 10281.574 + 2400 286.95799 -4979.8608 1544.6159 -124.11819 8797.7435 + 2500 296.10218 -4928.5152 1698.282 186.40572 10946.864 +Loop time of 17.2353 on 1 procs for 2500 steps with 3872 atoms + +Performance: 12.532 ns/day, 1.915 hours/ns, 145.052 timesteps/s, 561.639 katom-step/s +99.6% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 15.936 | 15.936 | 15.936 | 0.0 | 92.46 +Bond | 0.5636 | 0.5636 | 0.5636 | 0.0 | 3.27 +Neigh | 0.51213 | 0.51213 | 0.51213 | 0.0 | 2.97 +Comm | 0.098127 | 0.098127 | 0.098127 | 0.0 | 0.57 +Output | 0.00072478 | 0.00072478 | 0.00072478 | 0.0 | 0.00 +Modify | 0.10177 | 0.10177 | 0.10177 | 0.0 | 0.59 +Other | | 0.02248 | | | 0.13 + +Nlocal: 3872 ave 3872 max 3872 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 11821 ave 11821 max 11821 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 770416 ave 770416 max 770416 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 770416 +Ave neighs/atom = 198.97107 +Ave special neighs/atom = 3.9669421 +Neighbor list builds = 34 +Dangerous builds = 0 +#write_data molecular-mix.data +#write_restart molecular-mix.restart +write_restart molecular-mix.restart +System init for write_restart ... +Generated 1 of 1 mixed pair_coeff terms from geometric mixing rule + +# now restart +clear +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +molecule cychex cyclohexane.mol +Read molecule template cychex: +LAMMPS molecule file. Cyclohexane(UA) + 1 molecules + 0 fragments + 6 atoms with max type 1 + 6 bonds with max type 1 + 6 angles with max type 1 + 6 dihedrals with max type 1 + 0 impropers with max type 0 +read_restart molecular-mix.restart +Reading restart file ... + restart file = 27 Jun 2024, LAMMPS = 27 Jun 2024 + restoring atom style molecular from restart + orthogonal box = (-24 -24 -24) to (24 24 24) + 1 by 1 by 1 MPI processor grid + restoring pair style lj/cut from restart + restoring bond style harmonic from restart + restoring angle style harmonic from restart + restoring dihedral style harmonic from restart + 3872 atoms + 3072 bonds + 3072 angles + 3072 dihedrals +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 7 = max # of special neighbors + special bonds CPU = 0.001 seconds + read_restart CPU = 0.003 seconds + +thermo 100 + +fix 1 all nvt temp 300.0 300.0 1.0 +Resetting global fix info from restart file: + fix style: nvt, fix ID: 1 +# dump 1 all custom 100 custom template-mix.lammpstrj id xu yu zu +run 2000 +Generated 1 of 1 mixed pair_coeff terms from geometric mixing rule +All restart file global fix info was re-assigned +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 14 + ghost atom cutoff = 14 + binsize = 7, bins = 7 7 7 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 11.12 | 11.12 | 11.12 Mbytes + Step Temp E_pair E_mol TotEng Press + 2500 296.10218 -4928.5152 1698.282 186.40572 10946.864 + 2600 302.98473 -4910.6997 1585.9276 171.28257 9066.357 + 2700 300.75989 -4935.1005 1723.6514 258.9337 10755.67 + 2800 294.26086 -4904.3072 1594.9394 86.02469 9420.9997 + 2900 296.15059 -4961.5041 1594.1004 49.793724 10129.823 + 3000 296.65334 -4934.6622 1596.9704 85.306731 10112.636 + 3100 301.62361 -4975.5261 1671.8512 176.67422 9500.7576 + 3200 297.34385 -5017.986 1603.4388 16.419054 10451.2 + 3300 297.01108 -4882.1137 1651.6426 196.65525 9124.096 + 3400 298.13642 -4983.4532 1742.3589 199.01715 10808.599 + 3500 315.91146 -4952.209 1651.2231 344.22669 8677.2632 + 3600 295.12433 -4950.6158 1721.3273 176.06725 10904.222 + 3700 300.65909 -4967.4001 1770.4243 272.244 9230.4292 + 3800 302.15034 -4991.9549 1644.8366 139.30847 10154.524 + 3900 302.16277 -5017.0117 1672.2353 141.79397 9705.6697 + 4000 303.1458 -4946.2517 1679.8498 231.51137 9527.8793 + 4100 303.54737 -5003.8276 1639.7221 138.44129 10406.442 + 4200 291.62491 -5009.3438 1707.6 63.233087 8645.4116 + 4300 306.17115 -5084.7139 1727.9528 176.0607 10563.216 + 4400 302.65581 -5004.4302 1747.5309 235.36003 8717.1253 + 4500 296.42334 -5014.9791 1723.2084 128.57389 10492.246 +Loop time of 13.288 on 1 procs for 2000 steps with 3872 atoms + +Performance: 13.004 ns/day, 1.846 hours/ns, 150.512 timesteps/s, 582.781 katom-step/s +99.7% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 12.191 | 12.191 | 12.191 | 0.0 | 91.74 +Bond | 0.4224 | 0.4224 | 0.4224 | 0.0 | 3.18 +Neigh | 0.50894 | 0.50894 | 0.50894 | 0.0 | 3.83 +Comm | 0.07309 | 0.07309 | 0.07309 | 0.0 | 0.55 +Output | 0.00057158 | 0.00057158 | 0.00057158 | 0.0 | 0.00 +Modify | 0.077778 | 0.077778 | 0.077778 | 0.0 | 0.59 +Other | | 0.01451 | | | 0.11 + +Nlocal: 3872 ave 3872 max 3872 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 11685 ave 11685 max 11685 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 770346 ave 770346 max 770346 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 770346 +Ave neighs/atom = 198.953 +Ave special neighs/atom = 3.9669421 +Neighbor list builds = 34 +Dangerous builds = 0 + +# clean up +shell rm molecular-mix.restart +Total wall time: 0:00:33 diff --git a/examples/template/log.12Aug24.mol-restart-mix.g++.4 b/examples/template/log.12Aug24.mol-restart-mix.g++.4 new file mode 100644 index 0000000000..a0157eaaa6 --- /dev/null +++ b/examples/template/log.12Aug24.mol-restart-mix.g++.4 @@ -0,0 +1,303 @@ +LAMMPS (27 Jun 2024) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# demo for atom style template simulating a cyclohexane methane mixture +# part 3: continuing from restart file + +# run the first part and write out restart +include in.molecular-mix +# demo for atom style template simulating a cyclohexane methane mixture + +units real +boundary p p p +molecule cychex cyclohexane.mol +Read molecule template cychex: +LAMMPS molecule file. Cyclohexane(UA) + 1 molecules + 0 fragments + 6 atoms with max type 1 + 6 bonds with max type 1 + 6 angles with max type 1 + 6 dihedrals with max type 1 + 0 impropers with max type 0 +atom_style molecular + +pair_style lj/cut 12.0 +pair_modify mix geometric tail yes +bond_style harmonic +angle_style harmonic +dihedral_style harmonic + +lattice sc 6.0 +Lattice spacing in x,y,z = 6 6 6 +variable boxlen index 4.0 +region box block -${boxlen} ${boxlen} -${boxlen} ${boxlen} -${boxlen} ${boxlen} units lattice +region box block -4.0 ${boxlen} -${boxlen} ${boxlen} -${boxlen} ${boxlen} units lattice +region box block -4.0 4.0 -${boxlen} ${boxlen} -${boxlen} ${boxlen} units lattice +region box block -4.0 4.0 -4.0 ${boxlen} -${boxlen} ${boxlen} units lattice +region box block -4.0 4.0 -4.0 4.0 -${boxlen} ${boxlen} units lattice +region box block -4.0 4.0 -4.0 4.0 -4.0 ${boxlen} units lattice +region box block -4.0 4.0 -4.0 4.0 -4.0 4.0 units lattice +create_box 2 box bond/types 1 angle/types 1 dihedral/types 1 extra/special/per/atom 6 extra/bond/per/atom 2 extra/angle/per/atom 2 extra/dihedral/per/atom 2 +Created orthogonal box = (-24 -24 -24) to (24 24 24) + 1 by 2 by 2 MPI processor grid + +create_atoms 0 box mol cychex 734594 +Created 3072 atoms + using lattice units in orthogonal box = (-24 -24 -24) to (24 24 24) + create_atoms CPU = 0.002 seconds +create_atoms 2 random 800 495437 box +Created 800 atoms + using lattice units in orthogonal box = (-24 -24 -24) to (24 24 24) + create_atoms CPU = 0.000 seconds + +mass 1 14.027 +mass 2 16.043 + +pair_coeff 1 1 0.1180 3.905 +pair_coeff 2 2 0.2940 3.730 + +bond_coeff 1 260.00 1.5260 +angle_coeff 1 63.0 112.40 +dihedral_coeff 1 2.0 1 3 + +thermo 100 +minimize 0.001 0.001 500 1000 +Generated 1 of 1 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 14 + ghost atom cutoff = 14 + binsize = 7, bins = 7 7 7 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 9.623 | 9.719 | 10.01 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0 7.5430044e+16 341.92144 7.5430044e+16 1.8707026e+17 + 100 0 -3410.6986 572.28283 -2838.4158 14603.831 + 200 0 -6109.2306 483.67771 -5625.5529 5069.1821 + 204 0 -6137.0238 483.1464 -5653.8774 4952.4083 +Loop time of 0.719327 on 4 procs for 204 steps with 3872 atoms + +99.5% CPU use with 4 MPI tasks x 1 OpenMP threads + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + 7.54300441078755e+16 -5648.75822666276 -5653.87742467986 + Force two-norm initial, final = 8.7430661e+18 74.636836 + Force max component initial, final = 4.1468626e+18 8.680078 + Final line search alpha, max atom move = 0.0032186724 0.027938327 + Iterations, force evaluations = 204 328 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.60273 | 0.60882 | 0.61181 | 0.5 | 84.64 +Bond | 0.018965 | 0.019154 | 0.019363 | 0.1 | 2.66 +Neigh | 0.054004 | 0.054008 | 0.054012 | 0.0 | 7.51 +Comm | 0.022945 | 0.026108 | 0.032071 | 2.2 | 3.63 +Output | 3.4085e-05 | 3.6968e-05 | 4.5055e-05 | 0.0 | 0.01 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.0112 | | | 1.56 + +Nlocal: 968 ave 980 max 954 min +Histogram: 1 0 1 0 0 0 0 0 1 1 +Nghost: 6630 ave 6644 max 6616 min +Histogram: 1 0 1 0 0 0 0 1 0 1 +Neighs: 193550 ave 195957 max 191376 min +Histogram: 2 0 0 0 0 0 0 0 1 1 + +Total # of neighbors = 774200 +Ave neighs/atom = 199.94835 +Ave special neighs/atom = 3.9669421 +Neighbor list builds = 14 +Dangerous builds = 0 +reset_timestep 0 + +velocity all create 100.0 6234235 +fix 1 all nvt temp 100.0 300.0 1.0 +# dump 1 all custom 100 cychex-methane.lammpstrj id xu yu zu +run 2500 +Generated 1 of 1 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 8.498 | 8.785 | 8.881 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 100 -6137.0238 483.1464 -4500.0059 5429.3515 + 100 107.18608 -5623.5468 925.13787 -3461.6193 5640.5922 + 200 119.37771 -5671.054 1050.9081 -3242.6804 7494.8576 + 300 127.21216 -5646.3171 1053.2825 -3125.1696 5661.5841 + 400 133.87894 -5674.4359 1139.3079 -2990.337 7202.7 + 500 138.76354 -5679.3297 1234.4508 -2843.7258 6745.1519 + 600 150.51628 -5665.2143 1210.3078 -2718.142 6301.1312 + 700 152.13291 -5680.6166 979.71444 -2945.4837 8424.0062 + 800 161.60449 -5579.521 1209.1388 -2505.674 5226.3319 + 900 177.80597 -5626.7406 1125.8767 -2449.2113 9035.9218 + 1000 181.98782 -5509.1736 924.24027 -2485.0276 5775.8317 + 1100 189.93412 -5534.8176 1169.5911 -2173.6307 8072.3434 + 1200 194.04459 -5508.0919 1169.0571 -2100.0095 7766.2625 + 1300 203.40621 -5400.0439 1229.5897 -1823.4077 6533.8169 + 1400 211.36099 -5362.2808 1318.5794 -1604.867 9789.8496 + 1500 221.24251 -5263.1861 1410.6972 -1299.6344 6407.5052 + 1600 234.83277 -5316.3854 1299.4287 -1307.2882 10199.28 + 1700 233.61193 -5187.0022 1246.0158 -1245.4048 7482.5096 + 1800 247.00713 -5193.2051 1451.1363 -891.92372 9836.6864 + 1900 250.10386 -5165.7314 1259.876 -1019.978 8648.7513 + 2000 257.7022 -5083.7142 1486.9813 -623.18058 9076.3674 + 2100 273.9293 -5061.7945 1463.3978 -437.60445 10039.49 + 2200 276.40166 -4948.9281 1538.5962 -221.01165 9013.3961 + 2300 287.28669 -5039.6841 1535.7768 -188.98782 10739.853 + 2400 290.35344 -4947.2095 1615.8983 18.994602 8326.4501 + 2500 305.29351 -4925.5822 1669.8823 266.99522 11465.135 +Loop time of 4.32954 on 4 procs for 2500 steps with 3872 atoms + +Performance: 49.890 ns/day, 0.481 hours/ns, 577.429 timesteps/s, 2.236 Matom-step/s +99.5% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 3.8113 | 3.8529 | 3.8893 | 1.7 | 88.99 +Bond | 0.13153 | 0.13433 | 0.13718 | 0.7 | 3.10 +Neigh | 0.13036 | 0.13039 | 0.13042 | 0.0 | 3.01 +Comm | 0.13688 | 0.1751 | 0.21857 | 8.4 | 4.04 +Output | 0.00032606 | 0.00035873 | 0.00045009 | 0.0 | 0.01 +Modify | 0.027754 | 0.028116 | 0.028735 | 0.2 | 0.65 +Other | | 0.008382 | | | 0.19 + +Nlocal: 968 ave 986 max 944 min +Histogram: 1 0 0 1 0 0 0 0 0 2 +Nghost: 6379.75 ave 6407 max 6352 min +Histogram: 1 0 1 0 0 0 0 1 0 1 +Neighs: 192584 ave 196718 max 188693 min +Histogram: 1 1 0 0 0 0 0 1 0 1 + +Total # of neighbors = 770338 +Ave neighs/atom = 198.95093 +Ave special neighs/atom = 3.9669421 +Neighbor list builds = 34 +Dangerous builds = 0 +#write_data molecular-mix.data +#write_restart molecular-mix.restart +write_restart molecular-mix.restart +System init for write_restart ... +Generated 1 of 1 mixed pair_coeff terms from geometric mixing rule + +# now restart +clear +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +molecule cychex cyclohexane.mol +Read molecule template cychex: +LAMMPS molecule file. Cyclohexane(UA) + 1 molecules + 0 fragments + 6 atoms with max type 1 + 6 bonds with max type 1 + 6 angles with max type 1 + 6 dihedrals with max type 1 + 0 impropers with max type 0 +read_restart molecular-mix.restart +Reading restart file ... + restart file = 27 Jun 2024, LAMMPS = 27 Jun 2024 + restoring atom style molecular from restart + orthogonal box = (-24 -24 -24) to (24 24 24) + 1 by 2 by 2 MPI processor grid + restoring pair style lj/cut from restart + restoring bond style harmonic from restart + restoring angle style harmonic from restart + restoring dihedral style harmonic from restart + 3872 atoms + 3072 bonds + 3072 angles + 3072 dihedrals +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 7 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_restart CPU = 0.004 seconds + +thermo 100 + +fix 1 all nvt temp 300.0 300.0 1.0 +Resetting global fix info from restart file: + fix style: nvt, fix ID: 1 +# dump 1 all custom 100 custom template-mix.lammpstrj id xu yu zu +run 2000 +Generated 1 of 1 mixed pair_coeff terms from geometric mixing rule +All restart file global fix info was re-assigned +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 14 + ghost atom cutoff = 14 + binsize = 7, bins = 7 7 7 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 8.475 | 8.571 | 8.857 Mbytes + Step Temp E_pair E_mol TotEng Press + 2500 305.29351 -4925.5822 1669.8823 266.99522 11465.135 + 2600 296.63161 -4937.8377 1616.2295 101.13964 8654.8533 + 2700 303.79396 -4951.8442 1732.7298 286.27771 11140.127 + 2800 297.39677 -4879.1242 1642.1355 194.58806 8993.2494 + 2900 299.13542 -4888.1435 1660.1105 223.60558 10716.3 + 3000 298.07888 -4928.2353 1650.6616 161.87369 10088.459 + 3100 304.09536 -4901.4853 1614.3116 221.69625 9505.2057 + 3200 301.51357 -4930.5129 1628.4386 177.00496 11411.933 + 3300 297.45744 -4923.6217 1700.537 209.19205 8189.571 + 3400 298.52831 -5012.7313 1736.6929 168.59495 11673.119 + 3500 295.66767 -4947.4296 1700.0072 164.20283 8222.3067 + 3600 296.7267 -5112.3707 1727.4319 38.906285 10608.481 + 3700 302.92855 -4994.4012 1789.7274 290.73255 8829.4479 + 3800 296.77191 -5034.2589 1657.2635 47.371248 9968.3521 + 3900 299.86962 -4972.7385 1744.2808 231.65266 10076.37 + 4000 304.89527 -5011.2464 1664.6779 171.53137 8926.0386 + 4100 296.81738 -5013.2169 1727.5801 139.25455 10898.733 + 4200 300.67532 -4988.3547 1782.1574 263.20975 8164.1158 + 4300 297.74901 -5023.3433 1784.7361 197.03396 11344.862 + 4400 302.0571 -5033.3547 1723.2662 175.26243 8016.975 + 4500 305.31958 -5062.5597 1767.0048 227.44095 10827.294 +Loop time of 3.58588 on 4 procs for 2000 steps with 3872 atoms + +Performance: 48.189 ns/day, 0.498 hours/ns, 557.743 timesteps/s, 2.160 Matom-step/s +99.4% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 3.0873 | 3.1383 | 3.2136 | 2.7 | 87.52 +Bond | 0.10381 | 0.10769 | 0.11168 | 0.9 | 3.00 +Neigh | 0.13651 | 0.13652 | 0.13654 | 0.0 | 3.81 +Comm | 0.094882 | 0.1741 | 0.22894 | 12.3 | 4.86 +Output | 0.00024683 | 0.00028387 | 0.00038642 | 0.0 | 0.01 +Modify | 0.021974 | 0.022331 | 0.022623 | 0.2 | 0.62 +Other | | 0.006685 | | | 0.19 + +Nlocal: 968 ave 984 max 948 min +Histogram: 1 0 0 1 0 0 0 0 1 1 +Nghost: 6349.5 ave 6370 max 6330 min +Histogram: 1 0 1 0 0 0 0 1 0 1 +Neighs: 192457 ave 196654 max 187154 min +Histogram: 1 0 0 0 1 0 0 0 1 1 + +Total # of neighbors = 769828 +Ave neighs/atom = 198.81921 +Ave special neighs/atom = 3.9669421 +Neighbor list builds = 35 +Dangerous builds = 0 + +# clean up +shell rm molecular-mix.restart +Total wall time: 0:00:08 diff --git a/examples/template/log.12Aug24.tmpl-restart-mix.g++.1 b/examples/template/log.12Aug24.tmpl-restart-mix.g++.1 new file mode 100644 index 0000000000..04c316c02c --- /dev/null +++ b/examples/template/log.12Aug24.tmpl-restart-mix.g++.1 @@ -0,0 +1,295 @@ +LAMMPS (27 Jun 2024) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# demo for atom style template simulating a cyclohexane methane mixture +# part 3: continuing from restart file + +# run the first part and write out restart +include in.template-mix +# demo for atom style template simulating a cyclohexane methane mixture +# part 1: creating system with create_atoms + +units real +boundary p p p +molecule cychex cyclohexane.mol +Read molecule template cychex: +LAMMPS molecule file. Cyclohexane(UA) + 1 molecules + 0 fragments + 6 atoms with max type 1 + 6 bonds with max type 1 + 6 angles with max type 1 + 6 dihedrals with max type 1 + 0 impropers with max type 0 +atom_style template cychex + +pair_style lj/cut 12.0 +pair_modify mix geometric tail yes +bond_style harmonic +angle_style harmonic +dihedral_style harmonic + +lattice sc 6.0 +Lattice spacing in x,y,z = 6 6 6 +variable boxlen index 4.0 +region box block -${boxlen} ${boxlen} -${boxlen} ${boxlen} -${boxlen} ${boxlen} units lattice +region box block -4.0 ${boxlen} -${boxlen} ${boxlen} -${boxlen} ${boxlen} units lattice +region box block -4.0 4.0 -${boxlen} ${boxlen} -${boxlen} ${boxlen} units lattice +region box block -4.0 4.0 -4.0 ${boxlen} -${boxlen} ${boxlen} units lattice +region box block -4.0 4.0 -4.0 4.0 -${boxlen} ${boxlen} units lattice +region box block -4.0 4.0 -4.0 4.0 -4.0 ${boxlen} units lattice +region box block -4.0 4.0 -4.0 4.0 -4.0 4.0 units lattice +create_box 2 box bond/types 1 angle/types 1 dihedral/types 1 +Created orthogonal box = (-24 -24 -24) to (24 24 24) + 1 by 1 by 1 MPI processor grid + +create_atoms 0 box mol cychex 734594 +Created 3072 atoms + using lattice units in orthogonal box = (-24 -24 -24) to (24 24 24) + create_atoms CPU = 0.000 seconds +create_atoms 2 random 800 495437 box +Created 800 atoms + using lattice units in orthogonal box = (-24 -24 -24) to (24 24 24) + create_atoms CPU = 0.000 seconds + +mass 1 14.027 +mass 2 16.043 + +pair_coeff 1 1 0.1180 3.905 +pair_coeff 2 2 0.2940 3.730 + +bond_coeff 1 260.00 1.5260 +angle_coeff 1 63.0 112.40 +dihedral_coeff 1 2.0 1 3 + +thermo 100 +minimize 0.001 0.001 500 1000 +Generated 1 of 1 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 14 + ghost atom cutoff = 14 + binsize = 7, bins = 7 7 7 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 8.05 | 8.05 | 8.05 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0 4.3897851e+13 341.92144 4.3897851e+13 1.0886888e+14 + 100 0 -4351.8383 516.49891 -3835.3394 11635.037 + 190 0 -6191.8196 457.61266 -5734.2069 4365.4279 +Loop time of 2.46574 on 1 procs for 190 steps with 3872 atoms + +99.7% CPU use with 1 MPI tasks x 1 OpenMP threads + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + 43897850768892.8 -5729.17409504969 -5734.20694761353 + Force two-norm initial, final = 1.1080994e+15 72.745546 + Force max component initial, final = 4.6607099e+14 17.390179 + Final line search alpha, max atom move = 0.0041638487 0.072410076 + Iterations, force evaluations = 190 297 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 2.1376 | 2.1376 | 2.1376 | 0.0 | 86.69 +Bond | 0.068456 | 0.068456 | 0.068456 | 0.0 | 2.78 +Neigh | 0.21212 | 0.21212 | 0.21212 | 0.0 | 8.60 +Comm | 0.012436 | 0.012436 | 0.012436 | 0.0 | 0.50 +Output | 2.9907e-05 | 2.9907e-05 | 2.9907e-05 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.03511 | | | 1.42 + +Nlocal: 3872 ave 3872 max 3872 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 12122 ave 12122 max 12122 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 774375 ave 774375 max 774375 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 774375 +Ave neighs/atom = 199.99354 +Ave special neighs/atom = 3.9669421 +Neighbor list builds = 14 +Dangerous builds = 0 +reset_timestep 0 + +velocity all create 100.0 6234235 +fix 1 all nvt temp 100.0 300.0 1.0 +# dump 1 all custom 100 cychex-methane.lammpstrj id xu yu zu +run 2500 +Generated 1 of 1 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 6.925 | 6.925 | 6.925 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 100 -6191.8196 457.61266 -4580.3354 4842.371 + 100 106.81292 -5670.2785 921.2043 -3516.5903 5959.4321 + 200 119.24063 -5701.0127 1040.0231 -3285.1059 6755.2619 + 300 127.28216 -5706.3887 1026.2838 -3211.4322 6076.6123 + 400 133.79038 -5734.0279 1113.6088 -3076.65 6583.9393 + 500 138.77685 -5756.2532 1192.1349 -2962.8117 6436.3524 + 600 149.39857 -5730.563 1206.6372 -2800.0582 6357.5889 + 700 155.5825 -5671.0161 929.50406 -2946.2899 7697.5164 + 800 161.24677 -5628.3833 1186.5533 -2581.2493 5840.6503 + 900 172.81747 -5638.6453 1148.683 -2495.8707 8169.3352 + 1000 182.2048 -5579.5767 909.90783 -2567.2594 6270.7354 + 1100 188.95766 -5548.999 1183.6644 -2185.0058 7711.9244 + 1200 195.22147 -5511.6798 1111.3361 -2147.7386 7656.4439 + 1300 205.15867 -5431.6966 1195.8143 -1868.6148 7021.8716 + 1400 211.44641 -5410.5687 1299.0501 -1671.6986 8903.0061 + 1500 223.70124 -5359.4567 1388.4189 -1389.8128 6919.2408 + 1600 231.75318 -5288.3343 1348.829 -1265.3712 9409.2728 + 1700 229.61746 -5259.4318 1194.5663 -1415.375 7387.4923 + 1800 245.62483 -5281.0755 1389.3362 -1057.5441 9421.7241 + 1900 250.69445 -5158.7006 1236.5167 -1029.4919 8649.4835 + 2000 259.50657 -5148.4153 1485.1392 -668.90355 9130.4701 + 2100 270.77108 -5092.6634 1418.7937 -549.51913 9666.5632 + 2200 272.30152 -5079.7585 1514.5708 -423.17779 8568.2546 + 2300 285.20945 -5085.6197 1492.5671 -302.10191 10281.574 + 2400 286.95799 -4979.8608 1544.6159 -124.11819 8797.7435 + 2500 296.10218 -4928.5152 1698.282 186.40572 10946.864 +Loop time of 16.1773 on 1 procs for 2500 steps with 3872 atoms + +Performance: 13.352 ns/day, 1.797 hours/ns, 154.537 timesteps/s, 598.368 katom-step/s +99.7% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 14.927 | 14.927 | 14.927 | 0.0 | 92.27 +Bond | 0.52161 | 0.52161 | 0.52161 | 0.0 | 3.22 +Neigh | 0.52299 | 0.52299 | 0.52299 | 0.0 | 3.23 +Comm | 0.090871 | 0.090871 | 0.090871 | 0.0 | 0.56 +Output | 0.00059782 | 0.00059782 | 0.00059782 | 0.0 | 0.00 +Modify | 0.096104 | 0.096104 | 0.096104 | 0.0 | 0.59 +Other | | 0.01791 | | | 0.11 + +Nlocal: 3872 ave 3872 max 3872 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 11821 ave 11821 max 11821 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 770416 ave 770416 max 770416 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 770416 +Ave neighs/atom = 198.97107 +Ave special neighs/atom = 3.9669421 +Neighbor list builds = 34 +Dangerous builds = 0 +#write_data template-mix.data +#write_restart template-mix.restart +write_restart template-mix.restart +System init for write_restart ... +Generated 1 of 1 mixed pair_coeff terms from geometric mixing rule + +# now restart +clear +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +molecule cychex cyclohexane.mol +Read molecule template cychex: +LAMMPS molecule file. Cyclohexane(UA) + 1 molecules + 0 fragments + 6 atoms with max type 1 + 6 bonds with max type 1 + 6 angles with max type 1 + 6 dihedrals with max type 1 + 0 impropers with max type 0 +read_restart template-mix.restart +Reading restart file ... + restart file = 27 Jun 2024, LAMMPS = 27 Jun 2024 + restoring atom style template from restart + orthogonal box = (-24 -24 -24) to (24 24 24) + 1 by 1 by 1 MPI processor grid + restoring pair style lj/cut from restart + restoring bond style harmonic from restart + restoring angle style harmonic from restart + restoring dihedral style harmonic from restart + 3872 atoms + 3072 template bonds + 3072 template angles + 3072 template dihedrals + read_restart CPU = 0.001 seconds + +thermo 100 + +fix 1 all nvt temp 300.0 300.0 1.0 +Resetting global fix info from restart file: + fix style: nvt, fix ID: 1 +# dump 1 all custom 100 custom template-mix.lammpstrj id xu yu zu +run 2000 +Generated 1 of 1 mixed pair_coeff terms from geometric mixing rule +All restart file global fix info was re-assigned +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 14 + ghost atom cutoff = 14 + binsize = 7, bins = 7 7 7 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 6.88 | 6.88 | 6.88 Mbytes + Step Temp E_pair E_mol TotEng Press + 2500 296.10218 -4928.5152 1698.282 186.40572 10946.864 + 2600 302.98473 -4910.6997 1585.9276 171.28257 9066.357 + 2700 300.75989 -4935.1005 1723.6514 258.9337 10755.67 + 2800 294.26086 -4904.3072 1594.9394 86.02469 9420.9997 + 2900 296.15059 -4961.5041 1594.1004 49.793724 10129.823 + 3000 296.65334 -4934.6622 1596.9704 85.306731 10112.636 + 3100 301.62361 -4975.5261 1671.8512 176.67422 9500.7576 + 3200 297.34385 -5017.986 1603.4388 16.419054 10451.2 + 3300 297.01108 -4882.1137 1651.6426 196.65525 9124.096 + 3400 298.13642 -4983.4532 1742.3589 199.01715 10808.599 + 3500 315.91146 -4952.209 1651.2231 344.22669 8677.2632 + 3600 295.12433 -4950.6158 1721.3273 176.06725 10904.222 + 3700 300.65909 -4967.4001 1770.4243 272.244 9230.4292 + 3800 302.15034 -4991.9549 1644.8366 139.30847 10154.524 + 3900 302.16277 -5017.0117 1672.2353 141.79397 9705.6697 + 4000 303.1458 -4946.2517 1679.8498 231.51137 9527.8793 + 4100 303.54737 -5003.8276 1639.7221 138.44129 10406.442 + 4200 291.62491 -5009.3438 1707.6 63.233087 8645.4116 + 4300 306.17115 -5084.7139 1727.9528 176.0607 10563.216 + 4400 302.65581 -5004.4302 1747.5309 235.36003 8717.1253 + 4500 296.42334 -5014.9791 1723.2084 128.57389 10492.246 +Loop time of 13.2399 on 1 procs for 2000 steps with 3872 atoms + +Performance: 13.051 ns/day, 1.839 hours/ns, 151.058 timesteps/s, 584.898 katom-step/s +99.7% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 12.13 | 12.13 | 12.13 | 0.0 | 91.61 +Bond | 0.42044 | 0.42044 | 0.42044 | 0.0 | 3.18 +Neigh | 0.52469 | 0.52469 | 0.52469 | 0.0 | 3.96 +Comm | 0.072857 | 0.072857 | 0.072857 | 0.0 | 0.55 +Output | 0.00053188 | 0.00053188 | 0.00053188 | 0.0 | 0.00 +Modify | 0.076918 | 0.076918 | 0.076918 | 0.0 | 0.58 +Other | | 0.0148 | | | 0.11 + +Nlocal: 3872 ave 3872 max 3872 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 11685 ave 11685 max 11685 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 770346 ave 770346 max 770346 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 770346 +Ave neighs/atom = 198.953 +Ave special neighs/atom = 3.9669421 +Neighbor list builds = 34 +Dangerous builds = 0 + +# clean up +shell rm template-mix.restart +Total wall time: 0:00:31 diff --git a/examples/template/log.12Aug24.tmpl-restart-mix.g++.4 b/examples/template/log.12Aug24.tmpl-restart-mix.g++.4 new file mode 100644 index 0000000000..7e4302c722 --- /dev/null +++ b/examples/template/log.12Aug24.tmpl-restart-mix.g++.4 @@ -0,0 +1,296 @@ +LAMMPS (27 Jun 2024) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +# demo for atom style template simulating a cyclohexane methane mixture +# part 3: continuing from restart file + +# run the first part and write out restart +include in.template-mix +# demo for atom style template simulating a cyclohexane methane mixture +# part 1: creating system with create_atoms + +units real +boundary p p p +molecule cychex cyclohexane.mol +Read molecule template cychex: +LAMMPS molecule file. Cyclohexane(UA) + 1 molecules + 0 fragments + 6 atoms with max type 1 + 6 bonds with max type 1 + 6 angles with max type 1 + 6 dihedrals with max type 1 + 0 impropers with max type 0 +atom_style template cychex + +pair_style lj/cut 12.0 +pair_modify mix geometric tail yes +bond_style harmonic +angle_style harmonic +dihedral_style harmonic + +lattice sc 6.0 +Lattice spacing in x,y,z = 6 6 6 +variable boxlen index 4.0 +region box block -${boxlen} ${boxlen} -${boxlen} ${boxlen} -${boxlen} ${boxlen} units lattice +region box block -4.0 ${boxlen} -${boxlen} ${boxlen} -${boxlen} ${boxlen} units lattice +region box block -4.0 4.0 -${boxlen} ${boxlen} -${boxlen} ${boxlen} units lattice +region box block -4.0 4.0 -4.0 ${boxlen} -${boxlen} ${boxlen} units lattice +region box block -4.0 4.0 -4.0 4.0 -${boxlen} ${boxlen} units lattice +region box block -4.0 4.0 -4.0 4.0 -4.0 ${boxlen} units lattice +region box block -4.0 4.0 -4.0 4.0 -4.0 4.0 units lattice +create_box 2 box bond/types 1 angle/types 1 dihedral/types 1 +Created orthogonal box = (-24 -24 -24) to (24 24 24) + 1 by 2 by 2 MPI processor grid + +create_atoms 0 box mol cychex 734594 +Created 3072 atoms + using lattice units in orthogonal box = (-24 -24 -24) to (24 24 24) + create_atoms CPU = 0.001 seconds +create_atoms 2 random 800 495437 box +Created 800 atoms + using lattice units in orthogonal box = (-24 -24 -24) to (24 24 24) + create_atoms CPU = 0.000 seconds + +mass 1 14.027 +mass 2 16.043 + +pair_coeff 1 1 0.1180 3.905 +pair_coeff 2 2 0.2940 3.730 + +bond_coeff 1 260.00 1.5260 +angle_coeff 1 63.0 112.40 +dihedral_coeff 1 2.0 1 3 + +thermo 100 +minimize 0.001 0.001 500 1000 +Generated 1 of 1 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 14 + ghost atom cutoff = 14 + binsize = 7, bins = 7 7 7 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 5.345 | 5.441 | 5.728 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0 7.5430044e+16 341.92144 7.5430044e+16 1.8707026e+17 + 100 0 -3410.6986 572.28283 -2838.4158 14603.831 + 200 0 -6109.2306 483.67771 -5625.5529 5069.1821 + 204 0 -6137.0238 483.1464 -5653.8774 4952.4083 +Loop time of 0.719475 on 4 procs for 204 steps with 3872 atoms + +99.6% CPU use with 4 MPI tasks x 1 OpenMP threads + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + 7.54300441078755e+16 -5648.75822666276 -5653.87742467986 + Force two-norm initial, final = 8.7430661e+18 74.636836 + Force max component initial, final = 4.1468626e+18 8.680078 + Final line search alpha, max atom move = 0.0032186724 0.027938327 + Iterations, force evaluations = 204 328 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.59281 | 0.6027 | 0.60956 | 0.8 | 83.77 +Bond | 0.018776 | 0.020785 | 0.026388 | 2.2 | 2.89 +Neigh | 0.054209 | 0.054242 | 0.054273 | 0.0 | 7.54 +Comm | 0.018189 | 0.03064 | 0.042206 | 4.9 | 4.26 +Output | 3.3034e-05 | 3.5624e-05 | 4.3263e-05 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.01107 | | | 1.54 + +Nlocal: 968 ave 980 max 954 min +Histogram: 1 0 1 0 0 0 0 0 1 1 +Nghost: 6630 ave 6644 max 6616 min +Histogram: 1 0 1 0 0 0 0 1 0 1 +Neighs: 193550 ave 195957 max 191376 min +Histogram: 2 0 0 0 0 0 0 0 1 1 + +Total # of neighbors = 774200 +Ave neighs/atom = 199.94835 +Ave special neighs/atom = 3.9669421 +Neighbor list builds = 14 +Dangerous builds = 0 +reset_timestep 0 + +velocity all create 100.0 6234235 +fix 1 all nvt temp 100.0 300.0 1.0 +# dump 1 all custom 100 cychex-methane.lammpstrj id xu yu zu +run 2500 +Generated 1 of 1 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 4.22 | 4.507 | 4.603 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 100 -6137.0238 483.1464 -4500.0059 5429.3515 + 100 107.18608 -5623.5468 925.13787 -3461.6193 5640.5922 + 200 119.37771 -5671.054 1050.9081 -3242.6804 7494.8576 + 300 127.21216 -5646.3171 1053.2825 -3125.1696 5661.5841 + 400 133.87894 -5674.4359 1139.3079 -2990.337 7202.7 + 500 138.76354 -5679.3297 1234.4508 -2843.7258 6745.1519 + 600 150.51628 -5665.2143 1210.3078 -2718.142 6301.1312 + 700 152.13291 -5680.6166 979.71444 -2945.4837 8424.0062 + 800 161.60449 -5579.521 1209.1388 -2505.674 5226.3319 + 900 177.80597 -5626.7406 1125.8767 -2449.2113 9035.9218 + 1000 181.98782 -5509.1736 924.24027 -2485.0276 5775.8317 + 1100 189.93412 -5534.8176 1169.5911 -2173.6307 8072.3434 + 1200 194.04459 -5508.0919 1169.0571 -2100.0095 7766.2625 + 1300 203.40621 -5400.0439 1229.5897 -1823.4077 6533.8169 + 1400 211.36099 -5362.2808 1318.5794 -1604.867 9789.8496 + 1500 221.24251 -5263.1861 1410.6972 -1299.6344 6407.5052 + 1600 234.83277 -5316.3854 1299.4287 -1307.2882 10199.28 + 1700 233.61193 -5187.0022 1246.0158 -1245.4048 7482.5096 + 1800 247.00713 -5193.2051 1451.1363 -891.92372 9836.6864 + 1900 250.10386 -5165.7314 1259.876 -1019.978 8648.7513 + 2000 257.7022 -5083.7142 1486.9813 -623.18058 9076.3674 + 2100 273.9293 -5061.7945 1463.3978 -437.60445 10039.49 + 2200 276.40166 -4948.9281 1538.5962 -221.01165 9013.3961 + 2300 287.28669 -5039.6841 1535.7768 -188.98782 10739.853 + 2400 290.35344 -4947.2095 1615.8983 18.994602 8326.4501 + 2500 305.29351 -4925.5822 1669.8823 266.99522 11465.135 +Loop time of 4.32742 on 4 procs for 2500 steps with 3872 atoms + +Performance: 49.914 ns/day, 0.481 hours/ns, 577.711 timesteps/s, 2.237 Matom-step/s +99.5% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 3.7864 | 3.836 | 3.8948 | 2.2 | 88.64 +Bond | 0.13058 | 0.13362 | 0.13735 | 0.8 | 3.09 +Neigh | 0.13597 | 0.13601 | 0.13605 | 0.0 | 3.14 +Comm | 0.12304 | 0.18542 | 0.23763 | 10.5 | 4.28 +Output | 0.00033524 | 0.00036705 | 0.00045513 | 0.0 | 0.01 +Modify | 0.027504 | 0.027917 | 0.028571 | 0.3 | 0.65 +Other | | 0.008118 | | | 0.19 + +Nlocal: 968 ave 986 max 944 min +Histogram: 1 0 0 1 0 0 0 0 0 2 +Nghost: 6379.75 ave 6407 max 6352 min +Histogram: 1 0 1 0 0 0 0 1 0 1 +Neighs: 192584 ave 196718 max 188693 min +Histogram: 1 1 0 0 0 0 0 1 0 1 + +Total # of neighbors = 770338 +Ave neighs/atom = 198.95093 +Ave special neighs/atom = 3.9669421 +Neighbor list builds = 34 +Dangerous builds = 0 +#write_data template-mix.data +#write_restart template-mix.restart +write_restart template-mix.restart +System init for write_restart ... +Generated 1 of 1 mixed pair_coeff terms from geometric mixing rule + +# now restart +clear +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +molecule cychex cyclohexane.mol +Read molecule template cychex: +LAMMPS molecule file. Cyclohexane(UA) + 1 molecules + 0 fragments + 6 atoms with max type 1 + 6 bonds with max type 1 + 6 angles with max type 1 + 6 dihedrals with max type 1 + 0 impropers with max type 0 +read_restart template-mix.restart +Reading restart file ... + restart file = 27 Jun 2024, LAMMPS = 27 Jun 2024 + restoring atom style template from restart + orthogonal box = (-24 -24 -24) to (24 24 24) + 1 by 2 by 2 MPI processor grid + restoring pair style lj/cut from restart + restoring bond style harmonic from restart + restoring angle style harmonic from restart + restoring dihedral style harmonic from restart + 3872 atoms + 3072 template bonds + 3072 template angles + 3072 template dihedrals + read_restart CPU = 0.001 seconds + +thermo 100 + +fix 1 all nvt temp 300.0 300.0 1.0 +Resetting global fix info from restart file: + fix style: nvt, fix ID: 1 +# dump 1 all custom 100 custom template-mix.lammpstrj id xu yu zu +run 2000 +Generated 1 of 1 mixed pair_coeff terms from geometric mixing rule +All restart file global fix info was re-assigned +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 14 + ghost atom cutoff = 14 + binsize = 7, bins = 7 7 7 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 4.192 | 4.288 | 4.574 Mbytes + Step Temp E_pair E_mol TotEng Press + 2500 305.29351 -4925.5822 1669.8823 266.99522 11465.135 + 2600 296.63161 -4937.8377 1616.2295 101.13964 8654.8533 + 2700 303.79396 -4951.8442 1732.7298 286.27771 11140.127 + 2800 297.39677 -4879.1242 1642.1355 194.58806 8993.2494 + 2900 299.13542 -4888.1435 1660.1105 223.60558 10716.3 + 3000 298.07888 -4928.2353 1650.6616 161.87369 10088.459 + 3100 304.09536 -4901.4853 1614.3116 221.69625 9505.2057 + 3200 301.51357 -4930.5129 1628.4386 177.00496 11411.933 + 3300 297.45744 -4923.6217 1700.537 209.19205 8189.571 + 3400 298.52831 -5012.7313 1736.6929 168.59495 11673.119 + 3500 295.66767 -4947.4296 1700.0072 164.20283 8222.3067 + 3600 296.7267 -5112.3707 1727.4319 38.906285 10608.481 + 3700 302.92855 -4994.4012 1789.7274 290.73255 8829.4479 + 3800 296.77191 -5034.2589 1657.2635 47.371248 9968.3521 + 3900 299.86962 -4972.7385 1744.2808 231.65266 10076.37 + 4000 304.89527 -5011.2464 1664.6779 171.53137 8926.0386 + 4100 296.81738 -5013.2169 1727.5801 139.25455 10898.733 + 4200 300.67532 -4988.3547 1782.1574 263.20975 8164.1158 + 4300 297.74901 -5023.3433 1784.7361 197.03396 11344.862 + 4400 302.0571 -5033.3547 1723.2662 175.26243 8016.975 + 4500 305.31958 -5062.5597 1767.0048 227.44095 10827.294 +Loop time of 3.5798 on 4 procs for 2000 steps with 3872 atoms + +Performance: 48.271 ns/day, 0.497 hours/ns, 558.691 timesteps/s, 2.163 Matom-step/s +99.3% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 3.0514 | 3.1162 | 3.2058 | 3.3 | 87.05 +Bond | 0.10377 | 0.10776 | 0.11194 | 1.0 | 3.01 +Neigh | 0.14121 | 0.14125 | 0.1413 | 0.0 | 3.95 +Comm | 0.092144 | 0.18542 | 0.25437 | 14.1 | 5.18 +Output | 0.00025632 | 0.00028151 | 0.00035298 | 0.0 | 0.01 +Modify | 0.02193 | 0.022227 | 0.022584 | 0.2 | 0.62 +Other | | 0.006618 | | | 0.18 + +Nlocal: 968 ave 984 max 948 min +Histogram: 1 0 0 1 0 0 0 0 1 1 +Nghost: 6349.5 ave 6370 max 6330 min +Histogram: 1 0 1 0 0 0 0 1 0 1 +Neighs: 192457 ave 196654 max 187154 min +Histogram: 1 0 0 0 1 0 0 0 1 1 + +Total # of neighbors = 769828 +Ave neighs/atom = 198.81921 +Ave special neighs/atom = 3.9669421 +Neighbor list builds = 35 +Dangerous builds = 0 + +# clean up +shell rm template-mix.restart +Total wall time: 0:00:08 diff --git a/examples/template/log.22Oct20.mol-restart-mix.g++.1 b/examples/template/log.22Oct20.mol-restart-mix.g++.1 deleted file mode 100644 index 2d5120f678..0000000000 --- a/examples/template/log.22Oct20.mol-restart-mix.g++.1 +++ /dev/null @@ -1,106 +0,0 @@ -LAMMPS (22 Oct 2020) - using 1 OpenMP thread(s) per MPI task -# demo for atom style template simulating a cyclohexane methane mixture -# part 3: continuing from restart file - -molecule cychex cyclohexane.mol -Read molecule template cychex: - 1 molecules - 6 atoms with max type 1 - 6 bonds with max type 1 - 6 angles with max type 1 - 6 dihedrals with max type 1 - 0 impropers with max type 0 -read_restart molecular-mix.restart -Reading restart file ... - restart file = 22 Oct 2020, LAMMPS = 22 Oct 2020 - restoring atom style molecular from restart - orthogonal box = (-24.000000 -24.000000 -24.000000) to (24.000000 24.000000 24.000000) - 1 by 1 by 1 MPI processor grid - restoring pair style lj/cut from restart - restoring bond style harmonic from restart - restoring angle style harmonic from restart - restoring dihedral style harmonic from restart - 3872 atoms - 3072 bonds - 3072 angles - 3072 dihedrals -Finding 1-2 1-3 1-4 neighbors ... - special bond factors lj: 0.0 0.0 0.0 - special bond factors coul: 0.0 0.0 0.0 - 2 = max # of 1-2 neighbors - 2 = max # of 1-3 neighbors - 4 = max # of 1-4 neighbors - 5 = max # of special neighbors - special bonds CPU = 0.002 seconds - read_restart CPU = 0.008 seconds - -thermo 100 - -fix 1 all nvt temp 300.0 300.0 1.0 -# dump 1 all custom 100 custom template-mix.lammpstrj id xu yu zu -run 2000 -Neighbor list info ... - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 14 - ghost atom cutoff = 14 - binsize = 7, bins = 7 7 7 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair lj/cut, perpetual - attributes: half, newton on - pair build: half/bin/newton - stencil: half/bin/3d/newton - bin: standard -Per MPI rank memory allocation (min/avg/max) = 10.74 | 10.74 | 10.74 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 297.79426 -4928.7403 1686.5107 193.93377 11481.089 - 100 298.75004 -4870.5672 1619.1613 195.7859 8813.1304 - 200 296.49886 -4884.3039 1747.4798 284.39198 11537.322 - 300 295.24937 -4850.2788 1642.4584 198.97822 9160.666 - 400 297.73321 -4952.9967 1660.6439 143.10604 10751.859 - 500 293.58308 -4984.2337 1625.8355 29.173529 9530.8826 - 600 299.50756 -4999.965 1588.0327 44.000269 9233.8621 - 700 295.64728 -4958.2253 1646.2011 99.365838 11089.418 - 800 303.5841 -4895.0575 1719.7373 327.65045 8451.8685 - 900 300.80754 -5033.4853 1727.4591 164.90648 11497.526 - 1000 300.66472 -4887.4356 1763.3231 345.17233 8454.9551 - 1100 300.94922 -5003.5731 1766.1276 235.12197 11176.28 - 1200 299.81632 -4944.4257 1705.2357 220.30525 8879.3201 - 1300 299.95466 -5009.4367 1637.1947 88.849661 10379.762 - 1400 300.32601 -4999.539 1735.8132 201.65057 9698.2178 - 1500 304.10398 -4997.213 1627.5651 139.32157 9299.5337 - 1600 299.2676 -4960.8958 1746.7172 238.98516 10914.415 - 1700 293.13408 -5034.7742 1742.2452 89.861851 8213.6882 - 1800 301.9386 -5068.1221 1755.577 171.43863 11229.315 - 1900 297.67412 -5012.48 1734.5634 156.86041 8116.1348 - 2000 296.14819 -5089.1034 1774.3987 102.46517 10858.209 -Loop time of 15.5879 on 1 procs for 2000 steps with 3872 atoms - -Performance: 11.086 ns/day, 2.165 hours/ns, 128.305 timesteps/s -99.5% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 14.116 | 14.116 | 14.116 | 0.0 | 90.56 -Bond | 0.58742 | 0.58742 | 0.58742 | 0.0 | 3.77 -Neigh | 0.68543 | 0.68543 | 0.68543 | 0.0 | 4.40 -Comm | 0.082574 | 0.082574 | 0.082574 | 0.0 | 0.53 -Output | 0.00054698 | 0.00054698 | 0.00054698 | 0.0 | 0.00 -Modify | 0.078446 | 0.078446 | 0.078446 | 0.0 | 0.50 -Other | | 0.03761 | | | 0.24 - -Nlocal: 3872.00 ave 3872 max 3872 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 11633.0 ave 11633 max 11633 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 770365.0 ave 770365 max 770365 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 770365 -Ave neighs/atom = 198.95790 -Ave special neighs/atom = 3.9669421 -Neighbor list builds = 35 -Dangerous builds = 0 -Total wall time: 0:00:15 diff --git a/examples/template/log.22Oct20.mol-restart-mix.g++.4 b/examples/template/log.22Oct20.mol-restart-mix.g++.4 deleted file mode 100644 index 1b900d588a..0000000000 --- a/examples/template/log.22Oct20.mol-restart-mix.g++.4 +++ /dev/null @@ -1,107 +0,0 @@ -LAMMPS (22 Oct 2020) - using 1 OpenMP thread(s) per MPI task -# demo for atom style template simulating a cyclohexane methane mixture -# part 3: continuing from restart file - -molecule cychex cyclohexane.mol -Read molecule template cychex: - 1 molecules - 6 atoms with max type 1 - 6 bonds with max type 1 - 6 angles with max type 1 - 6 dihedrals with max type 1 - 0 impropers with max type 0 -read_restart molecular-mix.restart -Reading restart file ... - restart file = 22 Oct 2020, LAMMPS = 22 Oct 2020 -WARNING: Restart file used different # of processors: 1 vs. 4 (src/read_restart.cpp:697) - restoring atom style molecular from restart - orthogonal box = (-24.000000 -24.000000 -24.000000) to (24.000000 24.000000 24.000000) - 1 by 2 by 2 MPI processor grid - restoring pair style lj/cut from restart - restoring bond style harmonic from restart - restoring angle style harmonic from restart - restoring dihedral style harmonic from restart - 3872 atoms - 3072 bonds - 3072 angles - 3072 dihedrals -Finding 1-2 1-3 1-4 neighbors ... - special bond factors lj: 0.0 0.0 0.0 - special bond factors coul: 0.0 0.0 0.0 - 2 = max # of 1-2 neighbors - 2 = max # of 1-3 neighbors - 4 = max # of 1-4 neighbors - 5 = max # of special neighbors - special bonds CPU = 0.001 seconds - read_restart CPU = 0.031 seconds - -thermo 100 - -fix 1 all nvt temp 300.0 300.0 1.0 -# dump 1 all custom 100 custom template-mix.lammpstrj id xu yu zu -run 2000 -Neighbor list info ... - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 14 - ghost atom cutoff = 14 - binsize = 7, bins = 7 7 7 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair lj/cut, perpetual - attributes: half, newton on - pair build: half/bin/newton - stencil: half/bin/3d/newton - bin: standard -Per MPI rank memory allocation (min/avg/max) = 8.101 | 8.197 | 8.483 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 297.79426 -4928.7403 1686.5107 193.93377 11481.089 - 100 298.75001 -4870.5672 1619.1613 195.78563 8813.1303 - 200 301.9265 -4884.8594 1745.0359 344.02042 11561.79 - 300 298.78957 -4854.0769 1638.3567 231.92774 9180.5245 - 400 302 -4951.4895 1664.5419 197.74463 10784.638 - 500 299.17946 -4983.7996 1615.0068 83.354011 9578.745 - 600 294.32777 -5000.7554 1591.1992 -13.391775 9181.3926 - 700 300.90925 -4959.9309 1653.6347 165.81003 11121.514 - 800 293.14833 -4895.5912 1707.8754 194.83943 8397.927 - 900 299.0508 -5032.8395 1726.0885 143.91128 11478.847 - 1000 295.15206 -4888.4533 1777.4719 294.69437 8388.738 - 1100 301.13534 -5004.2113 1761.645 232.14877 11246.198 - 1200 296.93159 -4944.3223 1703.1744 185.06123 8808.4178 - 1300 300.79377 -5011.7826 1642.093 101.08422 10390.705 - 1400 295.85952 -4987.9927 1708.8415 134.68768 9680.88 - 1500 296.37146 -5009.887 1637.2239 47.082942 9235.3487 - 1600 298.68972 -4962.1273 1747.402 231.77054 10941.114 - 1700 299.03141 -5022.0046 1755.8881 184.32195 8248.312 - 1800 297.26645 -5023.9459 1740.9512 147.07837 11357.02 - 1900 293.16007 -5023.8887 1754.1333 112.93534 7969.1102 - 2000 307.66497 -5046.5928 1803.9999 307.46576 11249.704 -Loop time of 5.2142 on 4 procs for 2000 steps with 3872 atoms - -Performance: 33.140 ns/day, 0.724 hours/ns, 383.568 timesteps/s -94.4% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 3.5706 | 3.6724 | 3.7809 | 4.9 | 70.43 -Bond | 0.14654 | 0.1524 | 0.15708 | 1.2 | 2.92 -Neigh | 0.18217 | 0.1822 | 0.18221 | 0.0 | 3.49 -Comm | 0.74346 | 0.8715 | 0.9808 | 10.9 | 16.71 -Output | 0.00034776 | 0.00084716 | 0.0023413 | 0.0 | 0.02 -Modify | 0.12457 | 0.18985 | 0.31013 | 17.4 | 3.64 -Other | | 0.145 | | | 2.78 - -Nlocal: 968.000 ave 979 max 948 min -Histogram: 1 0 0 0 0 0 0 1 1 1 -Nghost: 6321.25 ave 6336 max 6309 min -Histogram: 2 0 0 0 0 0 0 1 0 1 -Neighs: 192540.0 ave 195406 max 187182 min -Histogram: 1 0 0 0 0 0 1 0 0 2 - -Total # of neighbors = 770161 -Ave neighs/atom = 198.90522 -Ave special neighs/atom = 3.9669421 -Neighbor list builds = 35 -Dangerous builds = 0 -Total wall time: 0:00:05 diff --git a/examples/template/log.22Oct20.tmpl-restart-mix.g++.1 b/examples/template/log.22Oct20.tmpl-restart-mix.g++.1 deleted file mode 100644 index 3c28834098..0000000000 --- a/examples/template/log.22Oct20.tmpl-restart-mix.g++.1 +++ /dev/null @@ -1,102 +0,0 @@ -LAMMPS (22 Oct 2020) - using 1 OpenMP thread(s) per MPI task -# demo for atom style template simulating a cyclohexane methane mixture -# part 3: continuing from restart file - -molecule cychex cyclohexane.mol -Read molecule template cychex: - 1 molecules - 6 atoms with max type 1 - 6 bonds with max type 1 - 6 angles with max type 1 - 6 dihedrals with max type 1 - 0 impropers with max type 0 -read_restart template-mix.restart -Reading restart file ... - restart file = 22 Oct 2020, LAMMPS = 22 Oct 2020 -WARNING: Restart file used different # of processors: 4 vs. 1 (src/read_restart.cpp:697) - restoring atom style template from restart - orthogonal box = (-24.000000 -24.000000 -24.000000) to (24.000000 24.000000 24.000000) - 1 by 1 by 1 MPI processor grid - restoring pair style lj/cut from restart - restoring bond style harmonic from restart - restoring angle style harmonic from restart - restoring dihedral style harmonic from restart - 3872 atoms - 3072 template bonds - 3072 template angles - 3072 template dihedrals - read_restart CPU = 0.002 seconds - -thermo 100 - -fix 1 all nvt temp 300.0 300.0 1.0 -Resetting global fix info from restart file: - fix style: nvt, fix ID: 1 -# dump 1 all custom 100 custom template-mix.lammpstrj id xu yu zu -run 2000 -All restart file global fix info was re-assigned -Neighbor list info ... - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 14 - ghost atom cutoff = 14 - binsize = 7, bins = 7 7 7 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair lj/cut, perpetual - attributes: half, newton on - pair build: half/bin/newton - stencil: half/bin/3d/newton - bin: standard -Per MPI rank memory allocation (min/avg/max) = 6.879 | 6.879 | 6.879 Mbytes -Step Temp E_pair E_mol TotEng Press - 2500 297.79426 -4928.7403 1686.5107 193.93377 11481.089 - 2600 303.69861 -4872.1658 1620.5986 252.72467 8824.1501 - 2700 304.64827 -4885.5903 1747.1956 376.85504 11560.748 - 2800 298.79617 -4851.2752 1644.5913 241.04014 9198.1133 - 2900 302.323 -4949.4247 1661.0637 200.05824 10788.039 - 3000 302.8192 -4983.7441 1617.1412 127.5418 9606.2027 - 3100 305.27495 -4999.5335 1589.7081 112.65547 9258.8096 - 3200 294.9932 -4960.8253 1650.5396 93.556955 11103.25 - 3300 299.8705 -4896.6757 1711.6029 275.0477 8404.2758 - 3400 308.43113 -5035.583 1732.7837 256.09989 11520.651 - 3500 302.54 -4887.2016 1770.4336 374.15506 8359.8351 - 3600 294.00064 -5011.409 1768.0298 149.01058 11257.53 - 3700 303.26654 -4942.0636 1690.4493 247.69209 8749.4281 - 3800 294.7064 -5009.5839 1638.6276 29.577045 10460.396 - 3900 300.34826 -5011.778 1699.4384 153.29355 9558.3891 - 4000 298.76709 -5014.8089 1613.1902 45.769836 9254.1067 - 4100 297.77294 -4978.3228 1736.8967 194.49122 10810.757 - 4200 302.14768 -5049.4356 1713.0187 149.97929 8258.5093 - 4300 295.1467 -5094.2287 1757.8215 69.206733 11022.023 - 4400 305.24677 -4967.1951 1762.3252 317.28577 8423.2256 - 4500 305.53119 -5047.7285 1775.2795 252.98852 11178.338 -Loop time of 15.3536 on 1 procs for 2000 steps with 3872 atoms - -Performance: 11.255 ns/day, 2.132 hours/ns, 130.263 timesteps/s -99.6% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 13.88 | 13.88 | 13.88 | 0.0 | 90.40 -Bond | 0.58065 | 0.58065 | 0.58065 | 0.0 | 3.78 -Neigh | 0.69518 | 0.69518 | 0.69518 | 0.0 | 4.53 -Comm | 0.0826 | 0.0826 | 0.0826 | 0.0 | 0.54 -Output | 0.00053438 | 0.00053438 | 0.00053438 | 0.0 | 0.00 -Modify | 0.07779 | 0.07779 | 0.07779 | 0.0 | 0.51 -Other | | 0.03687 | | | 0.24 - -Nlocal: 3872.00 ave 3872 max 3872 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 11670.0 ave 11670 max 11670 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 770032.0 ave 770032 max 770032 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 770032 -Ave neighs/atom = 198.87190 -Ave special neighs/atom = 3.9669421 -Neighbor list builds = 35 -Dangerous builds = 0 -Total wall time: 0:00:15 diff --git a/examples/template/log.22Oct20.tmpl-restart-mix.g++.4 b/examples/template/log.22Oct20.tmpl-restart-mix.g++.4 deleted file mode 100644 index 078e7562dc..0000000000 --- a/examples/template/log.22Oct20.tmpl-restart-mix.g++.4 +++ /dev/null @@ -1,101 +0,0 @@ -LAMMPS (22 Oct 2020) - using 1 OpenMP thread(s) per MPI task -# demo for atom style template simulating a cyclohexane methane mixture -# part 3: continuing from restart file - -molecule cychex cyclohexane.mol -Read molecule template cychex: - 1 molecules - 6 atoms with max type 1 - 6 bonds with max type 1 - 6 angles with max type 1 - 6 dihedrals with max type 1 - 0 impropers with max type 0 -read_restart template-mix.restart -Reading restart file ... - restart file = 22 Oct 2020, LAMMPS = 22 Oct 2020 - restoring atom style template from restart - orthogonal box = (-24.000000 -24.000000 -24.000000) to (24.000000 24.000000 24.000000) - 1 by 2 by 2 MPI processor grid - restoring pair style lj/cut from restart - restoring bond style harmonic from restart - restoring angle style harmonic from restart - restoring dihedral style harmonic from restart - 3872 atoms - 3072 template bonds - 3072 template angles - 3072 template dihedrals - read_restart CPU = 0.006 seconds - -thermo 100 - -fix 1 all nvt temp 300.0 300.0 1.0 -Resetting global fix info from restart file: - fix style: nvt, fix ID: 1 -# dump 1 all custom 100 custom template-mix.lammpstrj id xu yu zu -run 2000 -All restart file global fix info was re-assigned -Neighbor list info ... - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 14 - ghost atom cutoff = 14 - binsize = 7, bins = 7 7 7 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair lj/cut, perpetual - attributes: half, newton on - pair build: half/bin/newton - stencil: half/bin/3d/newton - bin: standard -Per MPI rank memory allocation (min/avg/max) = 4.193 | 4.289 | 4.575 Mbytes -Step Temp E_pair E_mol TotEng Press - 2500 297.79426 -4928.7403 1686.5107 193.93377 11481.089 - 2600 303.6986 -4872.1658 1620.5986 252.72458 8824.1501 - 2700 296.80713 -4884.3012 1753.5243 293.99628 11523.482 - 2800 298.88856 -4849.1995 1639.5709 239.1615 9214.1261 - 2900 297.12578 -4949.9958 1657.7582 136.2123 10727.69 - 3000 298.19234 -4984.9797 1618.0356 73.812582 9576.9074 - 3100 301.54182 -4999.9775 1588.997 68.424766 9225.9502 - 3200 294.07259 -4962.8351 1646.3012 76.686125 11080.923 - 3300 303.55697 -4900.0696 1721.4077 323.99573 8433.7992 - 3400 297.80636 -5036.3758 1735.0734 135.00054 11440.101 - 3500 303.96121 -4882.4297 1757.4268 382.31908 8497.7685 - 3600 298.21153 -5006.6599 1759.9584 194.27658 11184.938 - 3700 300.77921 -4941.495 1688.3988 217.50964 8820.5666 - 3800 294.33206 -5011.7746 1653.7511 38.190478 10418.208 - 3900 304.38175 -5004.4071 1719.9139 227.68132 9632.0557 - 4000 302.44152 -5029.0544 1610.1577 70.889929 9237.6379 - 4100 298.82638 -4971.4109 1755.8272 232.48883 10814.056 - 4200 297.77273 -5040.0028 1718.5112 114.42322 8287.605 - 4300 300.50984 -5082.4128 1742.354 127.43881 11003.298 - 4400 310.02885 -4971.4191 1749.1209 355.03646 8502.7004 - 4500 302.62639 -5033.3284 1753.488 212.07956 11150.514 -Loop time of 4.39645 on 4 procs for 2000 steps with 3872 atoms - -Performance: 39.304 ns/day, 0.611 hours/ns, 454.913 timesteps/s -98.2% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 3.6185 | 3.6709 | 3.7028 | 1.7 | 83.50 -Bond | 0.14772 | 0.15338 | 0.1621 | 1.5 | 3.49 -Neigh | 0.17739 | 0.17747 | 0.17756 | 0.0 | 4.04 -Comm | 0.29637 | 0.33265 | 0.39131 | 6.7 | 7.57 -Output | 0.00034028 | 0.0006627 | 0.0016284 | 0.0 | 0.02 -Modify | 0.039076 | 0.041988 | 0.043469 | 0.9 | 0.96 -Other | | 0.01937 | | | 0.44 - -Nlocal: 968.000 ave 977 max 956 min -Histogram: 1 0 0 1 0 0 0 0 0 2 -Nghost: 6322.75 ave 6345 max 6308 min -Histogram: 2 0 0 0 0 1 0 0 0 1 -Neighs: 192555.0 ave 195249 max 188636 min -Histogram: 1 0 0 0 0 1 0 0 1 1 - -Total # of neighbors = 770221 -Ave neighs/atom = 198.92071 -Ave special neighs/atom = 3.9669421 -Neighbor list builds = 34 -Dangerous builds = 0 -Total wall time: 0:00:04 From 2115ac8971ad4d4a22bbd995adec2174f3697059 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 12 Aug 2024 21:25:42 -0400 Subject: [PATCH 256/499] use compliant box creation for 2d --- .../PACKAGES/dpd-smooth/2d-diffusion-in-shear-flow/in.lammps | 2 +- examples/PACKAGES/dpd-smooth/2d-diffusion/in.lammps | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/examples/PACKAGES/dpd-smooth/2d-diffusion-in-shear-flow/in.lammps b/examples/PACKAGES/dpd-smooth/2d-diffusion-in-shear-flow/in.lammps index dd50a5e69f..8dabebc03c 100644 --- a/examples/PACKAGES/dpd-smooth/2d-diffusion-in-shear-flow/in.lammps +++ b/examples/PACKAGES/dpd-smooth/2d-diffusion-in-shear-flow/in.lammps @@ -16,7 +16,7 @@ variable mass equal $a*$a*$a*${rho_0} variable dt equal 1e-3 # timestep microseconds variable skin equal 0.2*$h -region box block -${Lb} ${Lb} -${Lb} ${Lb} 0 ${a} units box +region box block -${Lb} ${Lb} -${Lb} ${Lb} -0.5 0.5 units box create_box 4 box lattice sq $a diff --git a/examples/PACKAGES/dpd-smooth/2d-diffusion/in.lammps b/examples/PACKAGES/dpd-smooth/2d-diffusion/in.lammps index 2e0e821480..12b2a75434 100644 --- a/examples/PACKAGES/dpd-smooth/2d-diffusion/in.lammps +++ b/examples/PACKAGES/dpd-smooth/2d-diffusion/in.lammps @@ -14,7 +14,7 @@ variable mass equal $a*$a*$a*${rho_0} variable dt equal 1e-3 # timestep microseconds variable skin equal 0.2*$h -region box block -$L $L -$L $L 0 $a units box +region box block -$L $L -$L $L -0.5 0.5 units box create_box 2 box lattice sq $a From 633ff19ab9c911a2cbd609a18bf52263c9c429e4 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 12 Aug 2024 21:51:59 -0400 Subject: [PATCH 257/499] fix up some EFF inputs and create conventional log files --- examples/PACKAGES/eff/CH4/in.ch4.dynamics | 36 +- examples/PACKAGES/eff/CH4/in.ch4.min | 20 +- .../PACKAGES/eff/CH4/in.ch4_ionized.dynamics | 38 +- .../eff/CH4/log.12Aug24.ch4.dynamics.g++.1 | 266 + .../eff/CH4/log.12Aug24.ch4.dynamics.g++.4 | 266 + .../eff/CH4/log.12Aug24.ch4.min.g++.1 | 2124 ++ .../eff/CH4/log.12Aug24.ch4.min.g++.4 | 2124 ++ .../log.12Aug24.ch4_ionized.dynamics.g++.1 | 20200 ++++++++++++++++ .../log.12Aug24.ch4_ionized.dynamics.g++.4 | 20200 ++++++++++++++++ examples/PACKAGES/eff/ECP/Si2H6/in.Si2H6 | 19 +- examples/PACKAGES/eff/ECP/Si2H6/in.Si2H6.ang | 23 +- .../eff/ECP/Si2H6/log.12Aug24.Si2H6.ang.g++.1 | 20189 +++++++++++++++ .../eff/ECP/Si2H6/log.12Aug24.Si2H6.ang.g++.4 | 20189 +++++++++++++++ .../eff/ECP/Si2H6/log.12Aug24.Si2H6.g++.1 | 185 + .../eff/ECP/Si2H6/log.12Aug24.Si2H6.g++.4 | 185 + 15 files changed, 85995 insertions(+), 69 deletions(-) create mode 100644 examples/PACKAGES/eff/CH4/log.12Aug24.ch4.dynamics.g++.1 create mode 100644 examples/PACKAGES/eff/CH4/log.12Aug24.ch4.dynamics.g++.4 create mode 100644 examples/PACKAGES/eff/CH4/log.12Aug24.ch4.min.g++.1 create mode 100644 examples/PACKAGES/eff/CH4/log.12Aug24.ch4.min.g++.4 create mode 100644 examples/PACKAGES/eff/CH4/log.12Aug24.ch4_ionized.dynamics.g++.1 create mode 100644 examples/PACKAGES/eff/CH4/log.12Aug24.ch4_ionized.dynamics.g++.4 create mode 100644 examples/PACKAGES/eff/ECP/Si2H6/log.12Aug24.Si2H6.ang.g++.1 create mode 100644 examples/PACKAGES/eff/ECP/Si2H6/log.12Aug24.Si2H6.ang.g++.4 create mode 100644 examples/PACKAGES/eff/ECP/Si2H6/log.12Aug24.Si2H6.g++.1 create mode 100644 examples/PACKAGES/eff/ECP/Si2H6/log.12Aug24.Si2H6.g++.4 diff --git a/examples/PACKAGES/eff/CH4/in.ch4.dynamics b/examples/PACKAGES/eff/CH4/in.ch4.dynamics index cb06a1c8cf..6e974a287a 100644 --- a/examples/PACKAGES/eff/CH4/in.ch4.dynamics +++ b/examples/PACKAGES/eff/CH4/in.ch4.dynamics @@ -1,40 +1,40 @@ -variable sname index ch4 +variable sname index ch4 -units electron -newton on +units electron +newton on boundary f f f -atom_style electron +atom_style electron -read_data data.${sname} +read_data data.${sname} pair_style eff/cut 100.0 -pair_coeff * * +pair_coeff * * -comm_modify vel yes +comm_modify vel yes # Minimize min_style cg compute 1 all property/atom spin eradius -dump 1 all custom 1 ${sname}.min.lammpstrj id type q c_1[1] c_1[2] x y z +#dump 1 all custom 1 ${sname}.min.lammpstrj id type q c_1[1] c_1[2] x y z min_modify line quadratic dmax 0.1 minimize 0 1.0e-6 1000 10000 # Dynamics -compute effTemp all temp/eff +compute effTemp all temp/eff -thermo 1000 -thermo_style custom step pe temp press -thermo_modify temp effTemp +thermo 1000 +thermo_style custom step pe temp press +thermo_modify temp effTemp -velocity all create 300.0 4928459 dist gaussian rot yes mom yes +velocity all create 300.0 4928459 dist gaussian rot yes mom yes -timestep 0.005 -fix 1 all nve/eff +timestep 0.005 +fix 1 all nve/eff # the custom dump includes the radii -dump 2 all custom 1000 ${sname}.nve.lammpstrj id type q c_1[1] c_1[2] x y z -dump 3 all xyz 1000 ${sname}.nve.xyz +#dump 2 all custom 1000 ${sname}.nve.lammpstrj id type q c_1[1] c_1[2] x y z +#dump 3 all xyz 1000 ${sname}.nve.xyz -run 100000 +run 100000 diff --git a/examples/PACKAGES/eff/CH4/in.ch4.min b/examples/PACKAGES/eff/CH4/in.ch4.min index df052c728e..5159888494 100644 --- a/examples/PACKAGES/eff/CH4/in.ch4.min +++ b/examples/PACKAGES/eff/CH4/in.ch4.min @@ -1,17 +1,17 @@ -variable sname index ch4 +variable sname index ch4 -units electron -newton on +units electron +newton on boundary f f f -atom_style electron +atom_style electron -read_data data.${sname} +read_data data.${sname} pair_style eff/cut 100.0 -pair_coeff * * +pair_coeff * * -comm_modify vel yes +comm_modify vel yes compute effTemp all temp/eff @@ -24,8 +24,8 @@ variable erres equal c_energies[4] thermo 1 thermo_style custom step etotal pe ke v_eke v_epauli v_ecoul v_erres -min_style cg +min_style cg compute 1 all property/atom spin eradius erforce -dump 2 all custom 10 ${sname}.min.lammpstrj id type q c_1[1] c_1[2] x y z fx fy fz c_1[3] -minimize 0 1e-6 2000 4000 +#dump 2 all custom 10 ${sname}.min.lammpstrj id type q c_1[1] c_1[2] x y z fx fy fz c_1[3] +minimize 0 1e-6 2000 4000 diff --git a/examples/PACKAGES/eff/CH4/in.ch4_ionized.dynamics b/examples/PACKAGES/eff/CH4/in.ch4_ionized.dynamics index 51ca071fc6..5dc8eb0e80 100644 --- a/examples/PACKAGES/eff/CH4/in.ch4_ionized.dynamics +++ b/examples/PACKAGES/eff/CH4/in.ch4_ionized.dynamics @@ -1,17 +1,17 @@ -variable sname index ch4_ionized +variable sname index ch4_ionized -units electron -newton on +units electron +newton on boundary f f f -atom_style electron +atom_style electron -read_data data.${sname} +read_data data.${sname} -pair_style eff/cut 5000.0 0 0 -pair_coeff * * +pair_style eff/cut 5000.0 +pair_coeff * * -comm_modify vel yes +comm_modify vel yes # minimize @@ -20,23 +20,23 @@ min_modify line quadratic minimize 0 1.0e-6 10000 100000 # dynamics -compute effTemp all temp/eff +compute effTemp all temp/eff -thermo 100 -thermo_style custom step etotal pe ke temp press -thermo_modify temp effTemp +thermo 100 +thermo_style custom step etotal pe ke temp press +thermo_modify temp effTemp # equilibrate -timestep 0.001 -fix 1 all nvt/eff temp 300.0 300.0 0.1 +timestep 0.001 +fix 1 all nvt/eff temp 300.0 300.0 0.1 # the custom dump includes the radii compute 1 all property/atom spin eradius -dump 1 all custom 100 ${sname}.nvt.lammpstrj id type x y z c_1[1] c_1[2] -dump 2 all xyz 100 ${sname}.nvt.xyz +#dump 1 all custom 100 ${sname}.nvt.lammpstrj id type x y z c_1[1] c_1[2] +#dump 2 all xyz 100 ${sname}.nvt.xyz -run 1000000 +run 1000000 -fix 2 all nve/eff +fix 2 all nve/eff -run 1000000 +run 1000000 diff --git a/examples/PACKAGES/eff/CH4/log.12Aug24.ch4.dynamics.g++.1 b/examples/PACKAGES/eff/CH4/log.12Aug24.ch4.dynamics.g++.1 new file mode 100644 index 0000000000..f2b012f9fc --- /dev/null +++ b/examples/PACKAGES/eff/CH4/log.12Aug24.ch4.dynamics.g++.1 @@ -0,0 +1,266 @@ +LAMMPS (27 Jun 2024) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +variable sname index ch4 + +units electron +newton on +boundary f f f + +atom_style electron + +read_data data.${sname} +read_data data.ch4 +Reading data file ... + orthogonal box = (-500 -500 -500) to (500 500 500) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 15 atoms + read_data CPU = 0.000 seconds + +pair_style eff/cut 100.0 +pair_coeff * * + +comm_modify vel yes + +# Minimize +min_style cg +compute 1 all property/atom spin eradius +dump 1 all custom 1 ${sname}.min.lammpstrj id type q c_1[1] c_1[2] x y z +dump 1 all custom 1 ch4.min.lammpstrj id type q c_1[1] c_1[2] x y z +min_modify line quadratic dmax 0.1 +minimize 0 1.0e-6 1000 10000 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- EFF package: doi:10.1002/jcc.21637 + +@Article{Jaramillo-Botero11, + author = {A. Jaramillo-Botero and J. Su and A. Qi and Goddard, III, W. A.}, + title = {Large-Scale, Long-Term Nonadiabatic Electron Molecular Dynamics for Describing Material Properties and Phenomena in Extreme Environments}, + journal = {J.~Comp.\ Chem.}, + year = 2011, + volume = 32, + number = 3, + pages = {497--512} +} + +- Type Label Framework: https://doi.org/10.1021/acs.jpcb.3c08419 + +@Article{Gissinger24, + author = {Jacob R. Gissinger, Ilia Nikiforov, Yaser Afshar, Brendon Waters, Moon-ki Choi, Daniel S. Karls, Alexander Stukowski, Wonpil Im, Hendrik Heinz, Axel Kohlmeyer, and Ellad B. Tadmor}, + title = {Type Label Framework for Bonded Force Fields in LAMMPS}, + journal = {J. Phys. Chem. B}, + year = 2024, + volume = 128, + number = 13, + pages = {3282–-3297} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 102 + ghost atom cutoff = 102 + binsize = 51, bins = 20 20 20 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair eff/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 5.405 | 5.405 | 5.405 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0 -27.314082 0 -27.314082 -56588.53 + 1000 0 -34.07448 0 -34.07448 1.3464499 +Loop time of 0.0308104 on 1 procs for 1000 steps with 15 atoms + +88.9% CPU use with 1 MPI tasks x 1 OpenMP threads + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -27.3140820331247 -34.0744796893375 -34.0744796893447 + Force two-norm initial, final = 10.728716 0.00017815706 + Force max component initial, final = 6.1727999 8.2675815e-05 + Final line search alpha, max atom move = 1 8.2675815e-05 + Iterations, force evaluations = 1000 1943 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.012522 | 0.012522 | 0.012522 | 0.0 | 40.64 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.00012209 | 0.00012209 | 0.00012209 | 0.0 | 0.40 +Output | 0.016563 | 0.016563 | 0.016563 | 0.0 | 53.76 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.001604 | | | 5.20 + +Nlocal: 15 ave 15 max 15 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 105 ave 105 max 105 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 105 +Ave neighs/atom = 7 +Neighbor list builds = 0 +Dangerous builds = 0 + +# Dynamics + +compute effTemp all temp/eff + +thermo 1000 +thermo_style custom step pe temp press +thermo_modify temp effTemp + +velocity all create 300.0 4928459 dist gaussian rot yes mom yes + +timestep 0.005 +fix 1 all nve/eff + +# the custom dump includes the radii +dump 2 all custom 1000 ${sname}.nve.lammpstrj id type q c_1[1] c_1[2] x y z +dump 2 all custom 1000 ch4.nve.lammpstrj id type q c_1[1] c_1[2] x y z +dump 3 all xyz 1000 ${sname}.nve.xyz +dump 3 all xyz 1000 ch4.nve.xyz + +run 100000 +Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 5.406 | 5.406 | 5.406 Mbytes + Step PotEng Temp Press + 1000 -34.07448 1050 392.66426 + 2000 -34.065618 583.71716 -618.55027 + 3000 -34.063563 475.54605 661.95076 + 4000 -34.06119 350.76183 -449.64687 + 5000 -34.0652 561.71223 -131.2575 + 6000 -34.065798 593.21728 754.38406 + 7000 -34.067408 677.86019 -409.21139 + 8000 -34.065663 586.03411 446.32573 + 9000 -34.06294 442.71136 414.41408 + 10000 -34.060101 293.33406 -1203.0131 + 11000 -34.064946 548.39598 345.29601 + 12000 -34.067323 673.49043 444.55927 + 13000 -34.063275 460.43973 -854.83884 + 14000 -34.064666 533.57265 1542.0127 + 15000 -34.063343 463.97449 -778.73252 + 16000 -34.064462 522.77625 -1.5339614 + 17000 -34.061203 351.37068 -148.19163 + 18000 -34.066534 631.87837 -237.0746 + 19000 -34.065169 560.16772 1360.7348 + 20000 -34.063042 448.13104 -664.72128 + 21000 -34.060696 324.68723 -167.83333 + 22000 -34.065376 570.90279 -831.73853 + 23000 -34.063127 452.61143 766.59984 + 24000 -34.064572 528.62282 -107.80755 + 25000 -34.06584 595.42175 610.33075 + 26000 -34.066886 650.43579 -894.20521 + 27000 -34.062035 395.20224 1754.7666 + 28000 -34.060696 324.66878 -2622.013 + 29000 -34.066777 644.66282 1551.3147 + 30000 -34.066421 625.94614 -507.44173 + 31000 -34.066163 612.36658 610.11907 + 32000 -34.063109 451.70185 -47.463209 + 33000 -34.062833 437.16794 -607.25848 + 34000 -34.061657 375.30056 -158.28097 + 35000 -34.064937 547.86519 272.75585 + 36000 -34.067509 683.23088 359.91072 + 37000 -34.067582 686.96461 -384.97405 + 38000 -34.063213 457.13191 411.86349 + 39000 -34.06272 431.13187 -594.23723 + 40000 -34.062286 408.41212 456.09079 + 41000 -34.064078 502.64096 -1149.8496 + 42000 -34.066408 625.33334 1403.4937 + 43000 -34.065948 601.03876 -773.40678 + 44000 -34.064113 504.49498 179.93456 + 45000 -34.060573 318.11433 223.38679 + 46000 -34.063614 478.24588 -409.99081 + 47000 -34.064814 541.38544 614.25246 + 48000 -34.065602 582.87984 -743.92184 + 49000 -34.063923 494.52673 474.88127 + 50000 -34.064616 530.94533 288.81199 + 51000 -34.062038 395.2991 -480.07513 + 52000 -34.06497 549.5123 -305.53764 + 53000 -34.065578 581.59919 964.80956 + 54000 -34.06766 691.12707 -437.99603 + 55000 -34.064707 535.85658 1058.6734 + 56000 -34.062481 418.58003 -1011.5341 + 57000 -34.064997 551.06731 -32.91724 + 58000 -34.064281 513.25358 374.91628 + 59000 -34.066177 613.1188 -464.85124 + 60000 -34.064718 536.29803 1011.6698 + 61000 -34.065746 590.46955 -1057.9241 + 62000 -34.063253 459.23293 1526.2698 + 63000 -34.062261 407.08636 -1743.6652 + 64000 -34.063835 489.88286 761.60266 + 65000 -34.069569 791.614 323.26812 + 66000 -34.065557 580.45685 874.52459 + 67000 -34.064917 546.77223 -1349.3606 + 68000 -34.062963 443.96697 1178.4319 + 69000 -34.063063 449.26418 -1660.686 + 70000 -34.063597 477.39716 1323.13 + 71000 -34.065424 573.47914 -131.55428 + 72000 -34.065211 562.31067 -415.56361 + 73000 -34.06339 466.38097 724.92885 + 74000 -34.062286 408.34027 -1094.3845 + 75000 -34.065545 579.79767 587.58121 + 76000 -34.066774 644.61685 -357.22241 + 77000 -34.064479 523.74831 1545.6628 + 78000 -34.065506 577.88405 -1013.2409 + 79000 -34.062874 439.24856 240.66725 + 80000 -34.06306 449.09678 -799.14252 + 81000 -34.063338 463.66067 1528.3351 + 82000 -34.066812 646.52985 -1351.1758 + 83000 -34.064724 536.65114 1338.595 + 84000 -34.063774 486.67172 -876.0475 + 85000 -34.06156 370.19256 617.89915 + 86000 -34.063628 478.95398 -134.40164 + 87000 -34.065141 558.60424 -758.03942 + 88000 -34.066732 642.27865 1159.5992 + 89000 -34.067349 674.83453 -301.45201 + 90000 -34.063623 478.69626 386.87752 + 91000 -34.061885 387.30728 -774.32296 + 92000 -34.061363 359.77745 500.06117 + 93000 -34.065724 589.32209 -469.10399 + 94000 -34.065006 551.42796 818.92294 + 95000 -34.06541 572.75191 -677.20865 + 96000 -34.062331 410.64868 1383.8935 + 97000 -34.061499 366.95753 -1715.2058 + 98000 -34.061153 348.68703 353.63545 + 99000 -34.066217 615.27816 193.79593 + 100000 -34.067739 695.36238 205.35389 + 101000 -34.067314 672.94727 929.41223 +Loop time of 2.23163 on 1 procs for 100000 steps with 15 atoms + +Performance: 19358038.198 fs/day, 0.000 hours/fs, 44810.274 timesteps/s, 672.154 katom-step/s +85.0% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.59187 | 0.59187 | 0.59187 | 0.0 | 26.52 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.0061524 | 0.0061524 | 0.0061524 | 0.0 | 0.28 +Output | 1.5983 | 1.5983 | 1.5983 | 0.0 | 71.62 +Modify | 0.017759 | 0.017759 | 0.017759 | 0.0 | 0.80 +Other | | 0.01755 | | | 0.79 + +Nlocal: 15 ave 15 max 15 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 105 ave 105 max 105 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 105 +Ave neighs/atom = 7 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:02 diff --git a/examples/PACKAGES/eff/CH4/log.12Aug24.ch4.dynamics.g++.4 b/examples/PACKAGES/eff/CH4/log.12Aug24.ch4.dynamics.g++.4 new file mode 100644 index 0000000000..f278152fe2 --- /dev/null +++ b/examples/PACKAGES/eff/CH4/log.12Aug24.ch4.dynamics.g++.4 @@ -0,0 +1,266 @@ +LAMMPS (27 Jun 2024) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +variable sname index ch4 + +units electron +newton on +boundary f f f + +atom_style electron + +read_data data.${sname} +read_data data.ch4 +Reading data file ... + orthogonal box = (-500 -500 -500) to (500 500 500) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 15 atoms + read_data CPU = 0.000 seconds + +pair_style eff/cut 100.0 +pair_coeff * * + +comm_modify vel yes + +# Minimize +min_style cg +compute 1 all property/atom spin eradius +dump 1 all custom 1 ${sname}.min.lammpstrj id type q c_1[1] c_1[2] x y z +dump 1 all custom 1 ch4.min.lammpstrj id type q c_1[1] c_1[2] x y z +min_modify line quadratic dmax 0.1 +minimize 0 1.0e-6 1000 10000 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- EFF package: doi:10.1002/jcc.21637 + +@Article{Jaramillo-Botero11, + author = {A. Jaramillo-Botero and J. Su and A. Qi and Goddard, III, W. A.}, + title = {Large-Scale, Long-Term Nonadiabatic Electron Molecular Dynamics for Describing Material Properties and Phenomena in Extreme Environments}, + journal = {J.~Comp.\ Chem.}, + year = 2011, + volume = 32, + number = 3, + pages = {497--512} +} + +- Type Label Framework: https://doi.org/10.1021/acs.jpcb.3c08419 + +@Article{Gissinger24, + author = {Jacob R. Gissinger, Ilia Nikiforov, Yaser Afshar, Brendon Waters, Moon-ki Choi, Daniel S. Karls, Alexander Stukowski, Wonpil Im, Hendrik Heinz, Axel Kohlmeyer, and Ellad B. Tadmor}, + title = {Type Label Framework for Bonded Force Fields in LAMMPS}, + journal = {J. Phys. Chem. B}, + year = 2024, + volume = 128, + number = 13, + pages = {3282–-3297} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 102 + ghost atom cutoff = 102 + binsize = 51, bins = 20 20 20 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair eff/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 5.385 | 5.385 | 5.385 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0 -27.314082 0 -27.314082 -56588.53 + 1000 0 -34.07448 0 -34.07448 0.39495391 +Loop time of 0.0230482 on 4 procs for 1000 steps with 15 atoms + +97.7% CPU use with 4 MPI tasks x 1 OpenMP threads + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -27.3140820331249 -34.0744796901924 -34.0744796901707 + Force two-norm initial, final = 10.728716 0.00024139276 + Force max component initial, final = 6.1727999 0.00017091779 + Final line search alpha, max atom move = 1 0.00017091779 + Iterations, force evaluations = 1000 1946 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.0015331 | 0.0032095 | 0.0046681 | 2.0 | 13.93 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.0037211 | 0.0053887 | 0.0069902 | 1.6 | 23.38 +Output | 0.0062087 | 0.0079064 | 0.011172 | 2.2 | 34.30 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.006544 | | | 28.39 + +Nlocal: 3.75 ave 6 max 3 min +Histogram: 3 0 0 0 0 0 0 0 0 1 +Nghost: 11.25 ave 12 max 9 min +Histogram: 1 0 0 0 0 0 0 0 0 3 +Neighs: 26.25 ave 39 max 12 min +Histogram: 1 0 0 0 1 0 1 0 0 1 + +Total # of neighbors = 105 +Ave neighs/atom = 7 +Neighbor list builds = 0 +Dangerous builds = 0 + +# Dynamics + +compute effTemp all temp/eff + +thermo 1000 +thermo_style custom step pe temp press +thermo_modify temp effTemp + +velocity all create 300.0 4928459 dist gaussian rot yes mom yes + +timestep 0.005 +fix 1 all nve/eff + +# the custom dump includes the radii +dump 2 all custom 1000 ${sname}.nve.lammpstrj id type q c_1[1] c_1[2] x y z +dump 2 all custom 1000 ch4.nve.lammpstrj id type q c_1[1] c_1[2] x y z +dump 3 all xyz 1000 ${sname}.nve.xyz +dump 3 all xyz 1000 ch4.nve.xyz + +run 100000 +Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 5.401 | 5.401 | 5.401 Mbytes + Step PotEng Temp Press + 1000 -34.07448 1050 391.71277 + 2000 -34.065618 583.70724 -617.78946 + 3000 -34.063563 475.53779 661.75865 + 4000 -34.06119 350.74901 -449.8917 + 5000 -34.065201 561.76559 -130.73147 + 6000 -34.065798 593.21893 753.94281 + 7000 -34.067408 677.86552 -409.14034 + 8000 -34.065662 586.02658 446.74947 + 9000 -34.062939 442.6953 413.93386 + 10000 -34.060101 293.35262 -1202.4169 + 11000 -34.064946 548.37877 344.89658 + 12000 -34.067324 673.52389 444.40605 + 13000 -34.063275 460.44923 -854.41022 + 14000 -34.064667 533.59655 1541.2922 + 15000 -34.063344 464.01572 -777.83895 + 16000 -34.064461 522.76554 -2.2050586 + 17000 -34.061202 351.31261 -148.09486 + 18000 -34.066534 631.89021 -236.72076 + 19000 -34.065169 560.16576 1359.8928 + 20000 -34.063042 448.14707 -663.76152 + 21000 -34.060695 324.66945 -168.3252 + 22000 -34.065376 570.90677 -831.8481 + 23000 -34.063127 452.62391 767.31463 + 24000 -34.064572 528.62018 -108.63204 + 25000 -34.06584 595.41818 610.87995 + 26000 -34.066885 650.4263 -894.11862 + 27000 -34.062035 395.1876 1754.1737 + 28000 -34.060697 324.71187 -2621.333 + 29000 -34.066777 644.68166 1550.7046 + 30000 -34.066421 625.9368 -507.12512 + 31000 -34.066163 612.3605 610.12993 + 32000 -34.063108 451.66459 -48.049967 + 33000 -34.062834 437.21062 -606.58502 + 34000 -34.061656 375.26971 -158.76936 + 35000 -34.064938 547.90576 273.26572 + 36000 -34.067508 683.20936 360.05973 + 37000 -34.067582 686.96938 -385.62265 + 38000 -34.063213 457.13708 412.74004 + 39000 -34.06272 431.16474 -595.05437 + 40000 -34.062285 408.38247 456.29631 + 41000 -34.064078 502.65934 -1149.196 + 42000 -34.066408 625.33356 1402.5676 + 43000 -34.065948 601.04311 -772.96544 + 44000 -34.064113 504.47553 179.83988 + 45000 -34.060572 318.08821 222.85125 + 46000 -34.063614 478.25613 -409.06152 + 47000 -34.064813 541.37361 613.37159 + 48000 -34.065602 582.88704 -743.72019 + 49000 -34.063922 494.52189 475.22811 + 50000 -34.064616 530.95516 288.46302 + 51000 -34.062038 395.30091 -479.68548 + 52000 -34.06497 549.50477 -305.82851 + 53000 -34.065577 581.56927 964.95886 + 54000 -34.06766 691.14533 -437.95563 + 55000 -34.064707 535.85441 1058.0886 + 56000 -34.062481 418.62259 -1010.5517 + 57000 -34.064996 551.02074 -33.54291 + 58000 -34.064281 513.27818 375.07194 + 59000 -34.066177 613.11494 -464.71576 + 60000 -34.064718 536.306 1010.9545 + 61000 -34.065746 590.47317 -1056.9192 + 62000 -34.063252 459.22005 1525.6789 + 63000 -34.06226 407.05859 -1743.9974 + 64000 -34.063836 489.91026 762.61836 + 65000 -34.069569 791.63831 322.35333 + 66000 -34.065557 580.46799 875.11714 + 67000 -34.064916 546.74052 -1349.5741 + 68000 -34.062962 443.93438 1178.1978 + 69000 -34.063064 449.3052 -1659.8695 + 70000 -34.063596 477.36452 1322.0559 + 71000 -34.065424 573.49586 -131.11749 + 72000 -34.06521 562.24612 -415.25895 + 73000 -34.06339 466.38351 724.08642 + 74000 -34.062286 408.37673 -1093.6751 + 75000 -34.065545 579.81257 586.8907 + 76000 -34.066774 644.62609 -356.7044 + 77000 -34.064479 523.75235 1545.8498 + 78000 -34.065506 577.88123 -1014.0878 + 79000 -34.062875 439.30997 241.55748 + 80000 -34.06306 449.06553 -799.58139 + 81000 -34.063338 463.64261 1528.4412 + 82000 -34.066812 646.55603 -1350.9377 + 83000 -34.064724 536.63793 1338.2148 + 84000 -34.063774 486.717 -875.60363 + 85000 -34.06156 370.19433 617.85579 + 86000 -34.063628 478.9961 -135.13703 + 87000 -34.065141 558.62541 -756.91518 + 88000 -34.066732 642.27743 1158.5797 + 89000 -34.067351 674.92164 -300.79164 + 90000 -34.063624 478.70378 386.44004 + 91000 -34.061884 387.27577 -774.22945 + 92000 -34.061364 359.79856 500.36442 + 93000 -34.065723 589.31234 -469.57015 + 94000 -34.065006 551.46665 819.01826 + 95000 -34.065409 572.7351 -676.74519 + 96000 -34.06233 410.60509 1382.9732 + 97000 -34.0615 366.99019 -1714.2302 + 98000 -34.061152 348.67783 352.89211 + 99000 -34.066217 615.29222 193.8722 + 100000 -34.067739 695.32836 206.03841 + 101000 -34.067313 672.90918 928.0541 +Loop time of 1.62544 on 4 procs for 100000 steps with 15 atoms + +Performance: 26577371.575 fs/day, 0.000 hours/fs, 61521.693 timesteps/s, 922.825 katom-step/s +93.6% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.066581 | 0.15332 | 0.25928 | 21.7 | 9.43 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.18521 | 0.29733 | 0.3879 | 16.1 | 18.29 +Output | 0.66513 | 0.81838 | 1.1333 | 20.4 | 50.35 +Modify | 0.01285 | 0.014237 | 0.016092 | 1.0 | 0.88 +Other | | 0.3422 | | | 21.05 + +Nlocal: 3.75 ave 5 max 3 min +Histogram: 2 0 0 0 0 1 0 0 0 1 +Nghost: 11.25 ave 12 max 10 min +Histogram: 1 0 0 0 0 1 0 0 0 2 +Neighs: 26.25 ave 47 max 10 min +Histogram: 2 0 0 0 0 0 0 1 0 1 + +Total # of neighbors = 105 +Ave neighs/atom = 7 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:01 diff --git a/examples/PACKAGES/eff/CH4/log.12Aug24.ch4.min.g++.1 b/examples/PACKAGES/eff/CH4/log.12Aug24.ch4.min.g++.1 new file mode 100644 index 0000000000..5a25dc7ca1 --- /dev/null +++ b/examples/PACKAGES/eff/CH4/log.12Aug24.ch4.min.g++.1 @@ -0,0 +1,2124 @@ +LAMMPS (27 Jun 2024) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +variable sname index ch4 + +units electron +newton on +boundary f f f + +atom_style electron + +read_data data.${sname} +read_data data.ch4 +Reading data file ... + orthogonal box = (-500 -500 -500) to (500 500 500) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 15 atoms + read_data CPU = 0.000 seconds + +pair_style eff/cut 100.0 +pair_coeff * * + +comm_modify vel yes + +compute effTemp all temp/eff + +compute energies all pair eff/cut +variable eke equal c_energies[1] +variable epauli equal c_energies[2] +variable ecoul equal c_energies[3] +variable erres equal c_energies[4] + +thermo 1 +thermo_style custom step etotal pe ke v_eke v_epauli v_ecoul v_erres + +min_style cg +compute 1 all property/atom spin eradius erforce +dump 2 all custom 10 ${sname}.min.lammpstrj id type q c_1[1] c_1[2] x y z fx fy fz c_1[3] +dump 2 all custom 10 ch4.min.lammpstrj id type q c_1[1] c_1[2] x y z fx fy fz c_1[3] +minimize 0 1e-6 2000 4000 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- EFF package: doi:10.1002/jcc.21637 + +@Article{Jaramillo-Botero11, + author = {A. Jaramillo-Botero and J. Su and A. Qi and Goddard, III, W. A.}, + title = {Large-Scale, Long-Term Nonadiabatic Electron Molecular Dynamics for Describing Material Properties and Phenomena in Extreme Environments}, + journal = {J.~Comp.\ Chem.}, + year = 2011, + volume = 32, + number = 3, + pages = {497--512} +} + +- Type Label Framework: https://doi.org/10.1021/acs.jpcb.3c08419 + +@Article{Gissinger24, + author = {Jacob R. Gissinger, Ilia Nikiforov, Yaser Afshar, Brendon Waters, Moon-ki Choi, Daniel S. Karls, Alexander Stukowski, Wonpil Im, Hendrik Heinz, Axel Kohlmeyer, and Ellad B. Tadmor}, + title = {Type Label Framework for Bonded Force Fields in LAMMPS}, + journal = {J. Phys. Chem. B}, + year = 2024, + volume = 128, + number = 13, + pages = {3282–-3297} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 102 + ghost atom cutoff = 102 + binsize = 51, bins = 20 20 20 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair eff/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 5.405 | 5.405 | 5.405 Mbytes + Step TotEng PotEng KinEng v_eke v_epauli v_ecoul v_erres + 0 -27.314082 -27.314082 0 24 0.10032353 -51.414406 0 + 1 -27.499639 -27.499639 0 24.170209 0.10057561 -51.770424 0 + 2 -27.683396 -27.683396 0 24.345642 0.10089134 -52.129929 0 + 3 -27.865331 -27.865331 0 24.526355 0.10127324 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-34.07448 -34.07448 0 33.127403 0.94711063 -68.148994 0 + 1992 -34.07448 -34.07448 0 33.127403 0.94711062 -68.148994 0 + 1993 -34.07448 -34.07448 0 33.127403 0.94711062 -68.148994 0 + 1994 -34.07448 -34.07448 0 33.127403 0.94711062 -68.148994 0 + 1995 -34.07448 -34.07448 0 33.127403 0.94711061 -68.148993 0 + 1996 -34.07448 -34.07448 0 33.127403 0.9471106 -68.148993 0 + 1997 -34.07448 -34.07448 0 33.127403 0.94711059 -68.148993 0 + 1998 -34.07448 -34.07448 0 33.127403 0.94711059 -68.148993 0 + 1999 -34.07448 -34.07448 0 33.127403 0.94711058 -68.148993 0 + 2000 -34.07448 -34.07448 0 33.127403 0.94711058 -68.148993 0 +Loop time of 0.0411812 on 1 procs for 2000 steps with 15 atoms + +78.2% CPU use with 1 MPI tasks x 1 OpenMP threads + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -27.3140820331247 -34.0744796896431 -34.0744796899235 + Force two-norm initial, final = 10.728716 0.00026922738 + Force max component initial, final = 6.1727999 0.0002121793 + Final line search alpha, max atom move = 1 0.0002121793 + Iterations, force evaluations = 2000 3943 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.025529 | 0.025529 | 0.025529 | 0.0 | 61.99 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.00025004 | 0.00025004 | 0.00025004 | 0.0 | 0.61 +Output | 0.012176 | 0.012176 | 0.012176 | 0.0 | 29.57 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.003226 | | | 7.83 + +Nlocal: 15 ave 15 max 15 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 105 ave 105 max 105 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 105 +Ave neighs/atom = 7 +Neighbor list builds = 0 +Dangerous builds = 0 + +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/eff/CH4/log.12Aug24.ch4.min.g++.4 b/examples/PACKAGES/eff/CH4/log.12Aug24.ch4.min.g++.4 new file mode 100644 index 0000000000..2f6f518bae --- /dev/null +++ b/examples/PACKAGES/eff/CH4/log.12Aug24.ch4.min.g++.4 @@ -0,0 +1,2124 @@ +LAMMPS (27 Jun 2024) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +variable sname index ch4 + +units electron +newton on +boundary f f f + +atom_style electron + +read_data data.${sname} +read_data data.ch4 +Reading data file ... + orthogonal box = (-500 -500 -500) to (500 500 500) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 15 atoms + read_data CPU = 0.001 seconds + +pair_style eff/cut 100.0 +pair_coeff * * + +comm_modify vel yes + +compute effTemp all temp/eff + +compute energies all pair eff/cut +variable eke equal c_energies[1] +variable epauli equal c_energies[2] +variable ecoul equal c_energies[3] +variable erres equal c_energies[4] + +thermo 1 +thermo_style custom step etotal pe ke v_eke v_epauli v_ecoul v_erres + +min_style cg +compute 1 all property/atom spin eradius erforce +dump 2 all custom 10 ${sname}.min.lammpstrj id type q c_1[1] c_1[2] x y z fx fy fz c_1[3] +dump 2 all custom 10 ch4.min.lammpstrj id type q c_1[1] c_1[2] x y z fx fy fz c_1[3] +minimize 0 1e-6 2000 4000 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- EFF package: doi:10.1002/jcc.21637 + +@Article{Jaramillo-Botero11, + author = {A. Jaramillo-Botero and J. Su and A. Qi and Goddard, III, W. A.}, + title = {Large-Scale, Long-Term Nonadiabatic Electron Molecular Dynamics for Describing Material Properties and Phenomena in Extreme Environments}, + journal = {J.~Comp.\ Chem.}, + year = 2011, + volume = 32, + number = 3, + pages = {497--512} +} + +- Type Label Framework: https://doi.org/10.1021/acs.jpcb.3c08419 + +@Article{Gissinger24, + author = {Jacob R. Gissinger, Ilia Nikiforov, Yaser Afshar, Brendon Waters, Moon-ki Choi, Daniel S. Karls, Alexander Stukowski, Wonpil Im, Hendrik Heinz, Axel Kohlmeyer, and Ellad B. Tadmor}, + title = {Type Label Framework for Bonded Force Fields in LAMMPS}, + journal = {J. Phys. Chem. B}, + year = 2024, + volume = 128, + number = 13, + pages = {3282–-3297} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 102 + ghost atom cutoff = 102 + binsize = 51, bins = 20 20 20 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair eff/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 5.385 | 5.385 | 5.385 Mbytes + Step TotEng PotEng KinEng v_eke v_epauli v_ecoul v_erres + 0 -27.314082 -27.314082 0 24 0.10032353 -51.414406 0 + 1 -27.499639 -27.499639 0 24.170209 0.10057561 -51.770424 0 + 2 -27.683396 -27.683396 0 24.345642 0.10089134 -52.129929 0 + 3 -27.865331 -27.865331 0 24.526355 0.10127324 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33.127349 0.94710064 -68.148929 0 + 1991 -34.07448 -34.07448 0 33.127349 0.94710064 -68.148929 0 + 1992 -34.07448 -34.07448 0 33.127349 0.94710064 -68.148929 0 + 1993 -34.07448 -34.07448 0 33.127349 0.94710064 -68.148929 0 + 1994 -34.07448 -34.07448 0 33.127349 0.94710063 -68.148929 0 + 1995 -34.07448 -34.07448 0 33.127349 0.94710063 -68.148929 0 + 1996 -34.07448 -34.07448 0 33.127349 0.94710063 -68.148929 0 + 1997 -34.07448 -34.07448 0 33.127349 0.94710063 -68.148929 0 + 1998 -34.07448 -34.07448 0 33.127349 0.94710063 -68.148929 0 + 1999 -34.07448 -34.07448 0 33.127349 0.94710063 -68.148929 0 + 2000 -34.07448 -34.07448 0 33.127349 0.94710062 -68.148929 0 +Loop time of 0.0363811 on 4 procs for 2000 steps with 15 atoms + +94.3% CPU use with 4 MPI tasks x 1 OpenMP threads + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -27.3140820331249 -34.0744796900716 -34.0744796895726 + Force two-norm initial, final = 10.728716 0.00075759801 + Force max component initial, final = 6.1727999 0.00051554079 + Final line search alpha, max atom move = 1 0.00051554079 + Iterations, force evaluations = 2000 3946 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.0035511 | 0.0066605 | 0.009432 | 2.6 | 18.31 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.0075843 | 0.010873 | 0.013988 | 2.3 | 29.89 +Output | 0.0093178 | 0.010015 | 0.011809 | 1.0 | 27.53 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.008833 | | | 24.28 + +Nlocal: 3.75 ave 6 max 3 min +Histogram: 3 0 0 0 0 0 0 0 0 1 +Nghost: 11.25 ave 12 max 9 min +Histogram: 1 0 0 0 0 0 0 0 0 3 +Neighs: 26.25 ave 39 max 12 min +Histogram: 1 0 0 0 1 0 1 0 0 1 + +Total # of neighbors = 105 +Ave neighs/atom = 7 +Neighbor list builds = 0 +Dangerous builds = 0 + +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/eff/CH4/log.12Aug24.ch4_ionized.dynamics.g++.1 b/examples/PACKAGES/eff/CH4/log.12Aug24.ch4_ionized.dynamics.g++.1 new file mode 100644 index 0000000000..b280cb3110 --- /dev/null +++ b/examples/PACKAGES/eff/CH4/log.12Aug24.ch4_ionized.dynamics.g++.1 @@ -0,0 +1,20200 @@ +LAMMPS (27 Jun 2024) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +variable sname index ch4_ionized + +units electron +newton on +boundary f f f + +atom_style electron + +read_data data.${sname} +read_data data.ch4_ionized +Reading data file ... + orthogonal box = (-5000 -5000 -5000) to (5000 5000 5000) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 14 atoms + read_data CPU = 0.000 seconds + +pair_style eff/cut 5000.0 +pair_coeff * * + +comm_modify vel yes + +# minimize + +min_style cg +min_modify line quadratic +minimize 0 1.0e-6 10000 100000 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- EFF package: doi:10.1002/jcc.21637 + +@Article{Jaramillo-Botero11, + author = {A. Jaramillo-Botero and J. Su and A. Qi and Goddard, III, W. A.}, + title = {Large-Scale, Long-Term Nonadiabatic Electron Molecular Dynamics for Describing Material Properties and Phenomena in Extreme Environments}, + journal = {J.~Comp.\ Chem.}, + year = 2011, + volume = 32, + number = 3, + pages = {497--512} +} + +- Type Label Framework: https://doi.org/10.1021/acs.jpcb.3c08419 + +@Article{Gissinger24, + author = {Jacob R. Gissinger, Ilia Nikiforov, Yaser Afshar, Brendon Waters, Moon-ki Choi, Daniel S. Karls, Alexander Stukowski, Wonpil Im, Hendrik Heinz, Axel Kohlmeyer, and Ellad B. Tadmor}, + title = {Type Label Framework for Bonded Force Fields in LAMMPS}, + journal = {J. Phys. Chem. B}, + year = 2024, + volume = 128, + number = 13, + pages = {3282–-3297} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 5002 + ghost atom cutoff = 5002 + binsize = 2501, bins = 4 4 4 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair eff/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 5.348 | 5.348 | 5.348 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0 -33.560773 0 -33.560773 -2.8388238 + 622 0 -33.804012 0 -33.804012 3.0583031e-06 +Loop time of 0.00921583 on 1 procs for 622 steps with 14 atoms + +97.6% CPU use with 1 MPI tasks x 1 OpenMP threads + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -33.5607729657427 -33.8040121870298 -33.80401218703 + Force two-norm initial, final = 1.9929927 3.8799686e-07 + Force max component initial, final = 1.0150646 1.7000116e-07 + Final line search alpha, max atom move = 1 1.7000116e-07 + Iterations, force evaluations = 622 1234 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.0079868 | 0.0079868 | 0.0079868 | 0.0 | 86.66 +Neigh | 1.854e-06 | 1.854e-06 | 1.854e-06 | 0.0 | 0.02 +Comm | 9.0712e-05 | 9.0712e-05 | 9.0712e-05 | 0.0 | 0.98 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.001136 | | | 12.33 + +Nlocal: 14 ave 14 max 14 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 91 ave 91 max 91 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 91 +Ave neighs/atom = 6.5 +Neighbor list builds = 1 +Dangerous builds = 0 + +# dynamics +compute effTemp all temp/eff + +thermo 100 +thermo_style custom step etotal pe ke temp press +thermo_modify temp effTemp + +# equilibrate +timestep 0.001 +fix 1 all nvt/eff temp 300.0 300.0 0.1 + +# the custom dump includes the radii +compute 1 all property/atom spin eradius +dump 1 all custom 100 ${sname}.nvt.lammpstrj id type x y z c_1[1] c_1[2] +dump 1 all custom 100 ch4_ionized.nvt.lammpstrj id type x y z c_1[1] c_1[2] +dump 2 all xyz 100 ${sname}.nvt.xyz +dump 2 all xyz 100 ch4_ionized.nvt.xyz + +run 1000000 +Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 3.848 | 3.848 | 3.848 Mbytes + Step TotEng PotEng KinEng Temp Press + 622 -33.804012 -33.804012 0 0 3.0583031e-06 + 700 -33.804012 -33.804012 7.0604413e-16 3.7158473e-11 2.9728264e-06 + 800 -33.804012 -33.804012 6.2231494e-15 3.275188e-10 2.6252169e-06 + 900 -33.804012 -33.804012 3.435105e-14 1.8078651e-09 1.8894799e-06 + 1000 -33.804012 -33.804012 1.6540705e-13 8.7052257e-09 3.7672491e-08 + 1100 -33.804012 -33.804012 7.6713432e-13 4.0373595e-08 -3.6686641e-06 + 1200 -33.804012 -33.804012 3.5910417e-12 1.8899332e-07 -1.1200122e-05 + 1300 -33.804012 -33.804012 1.7240683e-11 9.0736177e-07 -2.7554095e-05 + 1400 -33.804012 -33.804012 8.5427133e-11 4.4959538e-06 -6.1232608e-05 + 1500 -33.804012 -33.804012 4.3700635e-10 2.2999254e-05 -0.00013310662 + 1600 -33.804012 -33.804012 2.3037228e-09 0.00012124288 -0.00029063418 + 1700 -33.804012 -33.804012 1.2483177e-08 0.0006569785 -0.00063241266 + 1800 -33.804012 -33.804012 6.9340461e-08 0.0036493266 -0.0013912929 + 1900 -33.804012 -33.804012 3.9384224e-07 0.020727566 -0.0030935022 + 2000 -33.80401 -33.804012 2.2820753e-06 0.12010359 -0.0069074409 + 2100 -33.803998 -33.804012 1.3458715e-05 0.70832015 -0.015484709 + 2200 -33.80393 -33.804011 8.0487289e-05 4.2359742 -0.034389205 + 2300 -33.803523 -33.804005 0.00048154248 25.343151 -0.073077852 + 2400 -33.801291 -33.80397 0.0026797922 141.03507 -0.13568815 + 2500 -33.794256 -33.803809 0.0095530307 502.76748 -0.21407827 + 2600 -33.795164 -33.803413 0.0082495844 434.16827 -0.50764907 + 2700 -33.799801 -33.803036 0.0032358116 170.29788 -0.76568064 + 2800 -33.799984 -33.802754 0.0027694985 145.75624 -0.84479154 + 2900 -33.796458 -33.802452 0.0059942384 315.47142 -0.7939711 + 3000 -33.79275 -33.80205 0.0092992961 489.41366 -0.67125294 + 3100 -33.796541 -33.801677 0.005135916 270.29868 -0.6403331 + 3200 -33.798252 -33.801443 0.0031904427 167.91016 -0.54564554 + 3300 -33.796537 -33.801268 0.0047309743 248.98696 -0.33134964 + 3400 -33.79192 -33.801021 0.0091008786 478.97112 0.062284142 + 3500 -33.794452 -33.800664 0.0062119301 326.92834 0.3574028 + 3600 -33.796659 -33.800326 0.0036661939 192.94851 0.57600367 + 3700 -33.796049 -33.799981 0.0039319803 206.93662 0.81361455 + 3800 -33.794887 -33.799567 0.0046799682 246.30255 1.0559974 + 3900 -33.792702 -33.799047 0.0063445337 333.90715 1.3077552 + 4000 -33.791049 -33.798389 0.0073406581 386.33229 1.5249114 + 4100 -33.792844 -33.797724 0.0048806687 256.86524 1.6049024 + 4200 -33.795043 -33.797278 0.0022347678 117.61384 1.5825753 + 4300 -33.7942 -33.797017 0.0028168558 148.24861 1.5355651 + 4400 -33.78957 -33.796765 0.0071953233 378.68345 1.4215752 + 4500 -33.789663 -33.796485 0.0068220147 359.03655 1.0960855 + 4600 -33.791837 -33.796232 0.0043949311 231.30131 0.72071271 + 4700 -33.792505 -33.796027 0.0035222151 185.37104 0.3938686 + 4800 -33.788342 -33.795792 0.0074492627 392.04805 0.09586807 + 4900 -33.785712 -33.795296 0.0095837683 504.38518 -0.41666964 + 5000 -33.790506 -33.794737 0.0042312773 222.68835 -0.96066665 + 5100 -33.790799 -33.794296 0.0034969793 184.0429 -1.2722315 + 5200 -33.789006 -33.793884 0.0048781777 256.73414 -1.5036915 + 5300 -33.787659 -33.793505 0.0058463257 307.68691 -1.706756 + 5400 -33.787428 -33.793263 0.005835045 307.09321 -1.8448126 + 5500 -33.787492 -33.793234 0.0057420306 302.19795 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-2.3755425 + 999800 -33.791536 -33.798375 0.0068393154 359.94707 -2.1465196 + 999900 -33.792319 -33.798521 0.0062015378 326.3814 -1.8166928 + 1000000 -33.795834 -33.798467 0.0026330017 138.57253 -1.5012117 + 1000100 -33.797027 -33.798733 0.0017064923 89.811167 -1.1940922 + 1000200 -33.795109 -33.799018 0.003909223 205.73892 -0.7135307 + 1000300 -33.792801 -33.799361 0.0065602104 345.25802 0.027715471 + 1000400 -33.793411 -33.799848 0.006436506 338.74757 0.77324377 + 1000500 -33.795414 -33.799842 0.0044286043 233.07349 1.3606719 + 1000600 -33.796446 -33.799877 0.0034315932 180.60169 1.8125515 + 1000622 -33.796394 -33.799836 0.0034421763 181.15867 1.8982246 +Loop time of 5.90316 on 1 procs for 1000000 steps with 14 atoms + +Performance: 14636220.835 fs/day, 0.000 hours/fs, 169400.704 timesteps/s, 2.372 Matom-step/s +98.5% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 4.956 | 4.956 | 4.956 | 0.0 | 83.96 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.059496 | 0.059496 | 0.059496 | 0.0 | 1.01 +Output | 0.25311 | 0.25311 | 0.25311 | 0.0 | 4.29 +Modify | 0.51294 | 0.51294 | 0.51294 | 0.0 | 8.69 +Other | | 0.1216 | | | 2.06 + +Nlocal: 14 ave 14 max 14 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 91 ave 91 max 91 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 91 +Ave neighs/atom = 6.5 +Neighbor list builds = 0 +Dangerous builds = 0 + +fix 2 all nve/eff + +run 1000000 +Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule +WARNING: One or more atoms are time integrated more than once (src/modify.cpp:296) +Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes + Step TotEng PotEng KinEng Temp Press + 1000622 -33.796394 -33.799836 0.0034421763 181.15867 1.8982246 + 1000700 -33.794022 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0.027024344 + 1991200 -33.784168 -33.789556 0.0053881243 283.57218 -0.32347797 + 1991300 -33.788958 -33.797758 0.0088002636 463.15003 -0.29062368 + 1991400 -33.794175 -33.799297 0.0051221309 269.57318 -0.27596027 + 1991500 -33.794111 -33.800344 0.0062332119 328.04838 -0.17986406 + 1991600 -33.793942 -33.797832 0.0038900645 204.73063 -0.095872735 + 1991700 -33.793036 -33.799905 0.0068694647 361.5338 0.1837122 + 1991800 -33.793633 -33.8007 0.0070670063 371.93024 0.36884927 + 1991900 -33.795397 -33.799395 0.0039972269 210.37049 0.38239493 + 1992000 -33.796353 -33.799639 0.0032862705 172.95349 0.37995431 + 1992100 -33.795378 -33.79986 0.0044827489 235.92308 0.36458541 + 1992200 -33.788625 -33.799943 0.011317782 595.64477 0.36118159 + 1992300 -33.789979 -33.795057 0.0050779938 267.25028 -0.051953628 + 1992400 -33.7933 -33.799988 0.0066874646 351.9553 -0.18177211 + 1992500 -33.79487 -33.799292 0.0044222425 232.73868 -0.26654736 + 1992600 -33.793517 -33.801273 0.0077561173 408.19754 -0.23133162 + 1992700 -33.793364 -33.795171 0.0018065833 95.078868 -0.32599805 + 1992800 -33.787132 -33.799816 0.012683648 667.52906 0.087344292 + 1992900 -33.784937 -33.793014 0.0080763352 425.05032 0.27400864 + 1993000 -33.791665 -33.80147 0.009805166 516.03714 0.45559503 + 1993100 -33.795126 -33.796104 0.00097803906 51.473323 0.33803406 + 1993200 -33.794124 -33.802636 0.0085116011 447.95798 0.49900461 + 1993300 -33.794527 -33.797551 0.0030247029 159.18742 0.31128174 + 1993400 -33.787912 -33.800192 0.012279662 646.26763 0.28997392 + 1993500 -33.787814 -33.789304 0.0014897951 78.406589 -0.2205508 + 1993600 -33.792181 -33.803483 0.011302242 594.82691 -0.12859943 + 1993700 -33.795955 -33.797881 0.0019263658 101.38292 -0.37624023 + 1993800 -33.793797 -33.801489 0.007692014 404.82383 -0.27893767 + 1993900 -33.793448 -33.794614 0.0011655932 61.344128 -0.26724605 + 1994000 -33.78626 -33.803891 0.017631281 927.91861 0.33551036 + 1994100 -33.789463 -33.791418 0.0019547243 102.8754 0.2148355 + 1994200 -33.793947 -33.801527 0.0075802184 398.94013 0.48201498 + 1994300 -33.796415 -33.79783 0.001415293 74.485608 0.41822211 + 1994400 -33.793598 -33.803819 0.010221309 537.93835 0.537737 + 1994500 -33.791406 -33.792835 0.0014284469 75.177885 0.16995808 + 1994600 -33.785545 -33.799752 0.014207668 747.73692 0.15456984 + 1994700 -33.794453 -33.79707 0.0026168978 137.725 -0.26471494 + 1994800 -33.795485 -33.803201 0.0077157779 406.07451 -0.21968257 + 1994900 -33.795863 -33.796722 0.00085891577 45.203971 -0.39804943 + 1995000 -33.791467 -33.801133 0.009666338 508.73074 -0.11439244 + 1995100 -33.78978 -33.79521 0.005429442 285.74669 0.056479214 + 1995200 -33.792023 -33.80171 0.009687554 509.84732 0.31098241 + 1995300 -33.797435 -33.798473 0.00103787 54.62217 0.20982828 + 1995400 -33.795993 -33.801924 0.0059311429 312.15076 0.37479001 + 1995500 -33.793082 -33.798256 0.0051737977 272.29236 0.34697141 + 1995600 -33.789592 -33.79935 0.0097575143 513.52928 0.3156051 + 1995700 -33.792235 -33.795463 0.0032280641 169.89014 0.047375455 + 1995800 -33.795114 -33.801368 0.0062544508 329.16616 0.034665769 + 1995900 -33.798264 -33.801463 0.0031986551 168.34236 -0.06849231 + 1996000 -33.797373 -33.800769 0.0033964 178.7495 -0.10292446 + 1996100 -33.794275 -33.798486 0.0042108648 221.61406 -0.099658743 + 1996200 -33.790965 -33.799423 0.0084579023 445.13186 0.076425276 + 1996300 -33.790492 -33.798892 0.0083995241 442.05946 0.13975876 + 1996400 -33.794182 -33.797919 0.0037367095 196.65969 0.056606375 + 1996500 -33.796495 -33.800879 0.0043839985 230.72593 0.13616268 + 1996600 -33.796263 -33.80063 0.0043669275 229.8275 0.17672905 + 1996700 -33.794075 -33.800611 0.0065362831 343.99875 0.18426705 + 1996800 -33.793468 -33.796176 0.0027086487 142.55377 0.068200006 + 1996900 -33.791544 -33.800866 0.0093219229 490.60449 0.19842423 + 1997000 -33.79424 -33.798638 0.004397211 231.42129 0.062180385 + 1997100 -33.797447 -33.802008 0.0045611701 240.05031 0.022637023 + 1997200 -33.798104 -33.799087 0.00098290263 51.729289 -0.071173841 + 1997300 -33.793365 -33.802666 0.0093009659 489.50154 0.11906975 + 1997400 -33.792083 -33.79585 0.0037665182 198.22849 0.027685285 + 1997500 -33.790885 -33.800526 0.0096413716 507.41679 0.11859754 + 1997600 -33.794298 -33.795753 0.0014553773 76.595211 -0.019050433 + 1997700 -33.794778 -33.803582 0.0088040474 463.34916 0.19419757 + 1997800 -33.799244 -33.800175 0.00093077213 48.985707 0.024631633 + 1997900 -33.799463 -33.80289 0.0034274905 180.38577 0.066235389 + 1998000 -33.798574 -33.799438 0.00086361716 45.451401 0.022955923 + 1998100 -33.794466 -33.803957 0.009490358 499.46908 0.20034972 + 1998200 -33.79422 -33.795402 0.0011823494 62.225996 -0.016956219 + 1998300 -33.790666 -33.80107 0.01040349 547.52638 0.13841367 + 1998400 -33.792608 -33.794806 0.0021983403 115.69669 -0.014115933 + 1998500 -33.79397 -33.80339 0.0094199709 495.76466 0.14146107 + 1998600 -33.797624 -33.798036 0.00041153417 21.658677 -0.05869305 + 1998700 -33.795844 -33.802429 0.0065854923 346.58858 0.079755023 + 1998800 -33.791843 -33.795986 0.0041430473 218.04488 0.089271699 + 1998900 -33.787513 -33.80228 0.014766822 777.16468 0.33386201 + 1999000 -33.792701 -33.793752 0.0010510947 55.318176 0.031662733 + 1999100 -33.792502 -33.801104 0.0086019328 452.71205 0.22277278 + 1999200 -33.794392 -33.797629 0.0032377605 170.40045 0.13958104 + 1999300 -33.792738 -33.801405 0.0086663375 456.10161 0.20995447 + 1999400 -33.792981 -33.795462 0.0024817188 130.61065 0.035508096 + 1999500 -33.792353 -33.801869 0.0095155086 500.79273 0.17574971 + 1999600 -33.796143 -33.79966 0.0035173812 185.11663 0.026886264 + 1999700 -33.796509 -33.801248 0.0047394308 249.43202 0.010310493 + 1999800 -33.795479 -33.797858 0.0023789019 125.19949 -0.053890391 + 1999900 -33.789298 -33.800292 0.010993814 578.59461 0.15997757 + 2000000 -33.790221 -33.797052 0.00683166 359.54417 0.087368715 + 2000100 -33.792799 -33.798926 0.0061267725 322.44657 0.06246895 + 2000200 -33.795107 -33.799087 0.0039794126 209.43294 0.051537313 + 2000300 -33.794725 -33.80121 0.0064853884 341.32021 0.14179937 + 2000400 -33.793861 -33.799251 0.0053892732 283.63264 0.11053063 + 2000500 -33.793172 -33.79758 0.0044080243 231.99039 0.067383889 + 2000600 -33.79271 -33.799374 0.0066636115 350.69993 0.14018744 + 2000622 -33.79372 -33.796595 0.0028745738 151.28625 0.079498102 +Loop time of 5.98659 on 1 procs for 1000000 steps with 14 atoms + +Performance: 14432247.192 fs/day, 0.000 hours/fs, 167039.898 timesteps/s, 2.339 Matom-step/s +98.2% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 4.954 | 4.954 | 4.954 | 0.0 | 82.75 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.059528 | 0.059528 | 0.059528 | 0.0 | 0.99 +Output | 0.24858 | 0.24858 | 0.24858 | 0.0 | 4.15 +Modify | 0.60312 | 0.60312 | 0.60312 | 0.0 | 10.07 +Other | | 0.1214 | | | 2.03 + +Nlocal: 14 ave 14 max 14 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 91 ave 91 max 91 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 91 +Ave neighs/atom = 6.5 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:11 diff --git a/examples/PACKAGES/eff/CH4/log.12Aug24.ch4_ionized.dynamics.g++.4 b/examples/PACKAGES/eff/CH4/log.12Aug24.ch4_ionized.dynamics.g++.4 new file mode 100644 index 0000000000..e892cc2ecb --- /dev/null +++ b/examples/PACKAGES/eff/CH4/log.12Aug24.ch4_ionized.dynamics.g++.4 @@ -0,0 +1,20200 @@ +LAMMPS (27 Jun 2024) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +variable sname index ch4_ionized + +units electron +newton on +boundary f f f + +atom_style electron + +read_data data.${sname} +read_data data.ch4_ionized +Reading data file ... + orthogonal box = (-5000 -5000 -5000) to (5000 5000 5000) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 14 atoms + read_data CPU = 0.001 seconds + +pair_style eff/cut 5000.0 +pair_coeff * * + +comm_modify vel yes + +# minimize + +min_style cg +min_modify line quadratic +minimize 0 1.0e-6 10000 100000 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- EFF package: doi:10.1002/jcc.21637 + +@Article{Jaramillo-Botero11, + author = {A. Jaramillo-Botero and J. Su and A. Qi and Goddard, III, W. A.}, + title = {Large-Scale, Long-Term Nonadiabatic Electron Molecular Dynamics for Describing Material Properties and Phenomena in Extreme Environments}, + journal = {J.~Comp.\ Chem.}, + year = 2011, + volume = 32, + number = 3, + pages = {497--512} +} + +- Type Label Framework: https://doi.org/10.1021/acs.jpcb.3c08419 + +@Article{Gissinger24, + author = {Jacob R. Gissinger, Ilia Nikiforov, Yaser Afshar, Brendon Waters, Moon-ki Choi, Daniel S. Karls, Alexander Stukowski, Wonpil Im, Hendrik Heinz, Axel Kohlmeyer, and Ellad B. Tadmor}, + title = {Type Label Framework for Bonded Force Fields in LAMMPS}, + journal = {J. Phys. Chem. B}, + year = 2024, + volume = 128, + number = 13, + pages = {3282–-3297} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 5002 + ghost atom cutoff = 5002 + binsize = 2501, bins = 4 4 4 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair eff/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 5.363 | 5.363 | 5.363 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0 -33.560773 0 -33.560773 -2.8388238 + 486 0 -33.804012 0 -33.804012 -1.9828677e-05 +Loop time of 0.00792089 on 4 procs for 486 steps with 14 atoms + +97.7% CPU use with 4 MPI tasks x 1 OpenMP threads + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -33.5607729657428 -33.8040121870296 -33.8040121870296 + Force two-norm initial, final = 1.9929927 9.6909031e-07 + Force max component initial, final = 1.0150646 4.1050737e-07 + Final line search alpha, max atom move = 1 4.1050737e-07 + Iterations, force evaluations = 486 961 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.00066957 | 0.0016816 | 0.0030093 | 2.4 | 21.23 +Neigh | 1.122e-06 | 1.3425e-06 | 1.683e-06 | 0.0 | 0.02 +Comm | 0.0022696 | 0.0039923 | 0.0052638 | 2.0 | 50.40 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.002246 | | | 28.35 + +Nlocal: 3.5 ave 6 max 2 min +Histogram: 1 0 2 0 0 0 0 0 0 1 +Nghost: 10.5 ave 12 max 8 min +Histogram: 1 0 0 0 0 0 0 2 0 1 +Neighs: 22.75 ave 49 max 1 min +Histogram: 1 1 0 0 0 0 1 0 0 1 + +Total # of neighbors = 91 +Ave neighs/atom = 6.5 +Neighbor list builds = 1 +Dangerous builds = 0 + +# dynamics +compute effTemp all temp/eff + +thermo 100 +thermo_style custom step etotal pe ke temp press +thermo_modify temp effTemp + +# equilibrate +timestep 0.001 +fix 1 all nvt/eff temp 300.0 300.0 0.1 + +# the custom dump includes the radii +compute 1 all property/atom spin eradius +dump 1 all custom 100 ${sname}.nvt.lammpstrj id type x y z c_1[1] c_1[2] +dump 1 all custom 100 ch4_ionized.nvt.lammpstrj id type x y z c_1[1] c_1[2] +dump 2 all xyz 100 ${sname}.nvt.xyz +dump 2 all xyz 100 ch4_ionized.nvt.xyz + +run 1000000 +Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 3.879 | 3.879 | 3.879 Mbytes + Step TotEng PotEng KinEng Temp Press + 486 -33.804012 -33.804012 0 0 -1.9828677e-05 + 500 -33.804012 -33.804012 4.9216687e-16 2.5902303e-11 -1.9822045e-05 + 600 -33.804012 -33.804012 5.407664e-15 2.8460053e-10 -1.9344763e-05 + 700 -33.804012 -33.804012 3.5168354e-14 1.8508791e-09 -1.795956e-05 + 800 -33.804012 -33.804012 1.633087e-13 8.5947913e-09 -1.4702717e-05 + 900 -33.804012 -33.804012 6.8036822e-13 3.5807172e-08 -7.4255519e-06 + 1000 -33.804012 -33.804012 2.9335492e-12 1.5439008e-07 7.3856316e-06 + 1100 -33.804012 -33.804012 1.34395e-11 7.0730891e-07 3.873764e-05 + 1200 -33.804012 -33.804012 6.3726301e-11 3.3538584e-06 0.0001054369 + 1300 -33.804012 -33.804012 3.1044958e-10 1.6338684e-05 0.00024667796 + 1400 -33.804012 -33.804012 1.5605509e-09 8.2130404e-05 0.00055508026 + 1500 -33.804012 -33.804012 8.1005913e-09 0.00042632689 0.001234583 + 1600 -33.804012 -33.804012 4.3294621e-08 0.0022785573 0.0027449337 + 1700 -33.804012 -33.804012 2.3741868e-07 0.012495134 0.0061628213 + 1800 -33.804011 -33.804012 1.3323071e-06 0.070118132 0.013967491 + 1900 -33.804004 -33.804012 7.6328618e-06 0.40171071 0.031993014 + 2000 -33.803966 -33.804011 4.4513406e-05 2.3427009 0.07431374 + 2100 -33.803744 -33.804006 0.00026207279 13.792657 0.17571318 + 2200 -33.80248 -33.803976 0.001496458 78.757248 0.42566855 + 2300 -33.797142 -33.80383 0.0066877912 351.97249 1.0204871 + 2400 -33.792787 -33.803353 0.010566166 556.08791 1.8877551 + 2500 -33.79845 -33.80275 0.004300138 226.31243 2.3967713 + 2600 -33.799764 -33.802324 0.0025602747 134.74497 2.7026533 + 2700 -33.797589 -33.801975 0.004385766 230.81895 2.9526619 + 2800 -33.792463 -33.801585 0.0091225371 480.11099 3.1933729 + 2900 -33.794471 -33.801233 0.0067611624 355.83394 3.173445 + 3000 -33.797509 -33.801059 0.0035502344 186.84567 3.0106642 + 3100 -33.797117 -33.801017 0.0039003624 205.27259 2.8042649 + 3200 -33.792666 -33.801017 0.0083510271 439.50711 2.4836192 + 3300 -33.792962 -33.800896 0.0079333084 417.52295 1.8700875 + 3400 -33.797458 -33.800667 0.0032085592 168.86361 1.2853908 + 3500 -33.797442 -33.800419 0.0029761841 156.63391 0.88703749 + 3600 -33.795925 -33.800068 0.0041426927 218.02622 0.47654461 + 3700 -33.793036 -33.799508 0.0064720739 340.61947 0.0095225483 + 3800 -33.791733 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0.0059071976 310.89054 0.60817289 + 997300 -33.792151 -33.79833 0.0061793166 325.21192 0.017980892 + 997400 -33.787605 -33.797509 0.0099041665 521.24745 -0.70140423 + 997500 -33.791516 -33.798718 0.0072023281 379.0521 -1.4026677 + 997600 -33.795209 -33.797521 0.0023115161 121.65303 -1.9051833 + 997700 -33.793886 -33.797945 0.0040583482 213.58725 -2.1067956 + 997800 -33.790016 -33.798177 0.0081608123 429.49627 -2.0870268 + 997900 -33.790787 -33.797137 0.0063498263 334.1857 -2.1385175 + 998000 -33.792835 -33.799104 0.0062696665 329.96695 -1.964581 + 998100 -33.79378 -33.798796 0.0050166848 264.02365 -1.684822 + 998200 -33.793565 -33.798633 0.0050682632 266.73817 -1.3269278 + 998300 -33.791194 -33.80002 0.0088263342 464.5221 -0.70779155 + 998400 -33.791354 -33.798546 0.0071921134 378.51452 -0.071887108 + 998500 -33.795495 -33.799293 0.0037981127 199.89128 0.40854419 + 998600 -33.795965 -33.799668 0.0037025388 194.86131 0.85978245 + 998700 -33.792623 -33.797947 0.0053244692 280.22206 1.351317 + 998800 -33.789805 -33.798761 0.0089556798 471.32944 2.0446974 + 998900 -33.792155 -33.798291 0.0061361263 322.93885 2.5429443 + 999000 -33.793414 -33.79729 0.0038754973 203.96397 2.8110015 + 999100 -33.792054 -33.798501 0.0064468487 339.2919 3.0422782 + 999200 -33.784334 -33.797268 0.012934331 680.7223 3.2576974 + 999300 -33.790579 -33.797794 0.0072149386 379.71578 3.0376044 + 999400 -33.793701 -33.799185 0.0054841817 288.62759 2.8216253 + 999500 -33.793918 -33.798494 0.0045756332 240.81149 2.54288 + 999600 -33.792328 -33.799011 0.0066822314 351.67988 2.1069937 + 999700 -33.791838 -33.799873 0.008034754 422.86193 1.5497872 + 999800 -33.795632 -33.799151 0.0035193584 185.22069 0.92913223 + 999900 -33.796839 -33.799924 0.0030851809 162.37032 0.46058322 + 1000000 -33.794152 -33.799836 0.0056840524 299.14661 0.054937448 + 1000100 -33.790058 -33.798363 0.0083047507 437.07162 -0.56556796 + 1000200 -33.793128 -33.799661 0.0065334476 343.84952 -1.2437276 + 1000300 -33.794669 -33.798833 0.004164271 219.16187 -1.6821043 + 1000400 -33.793593 -33.798369 0.0047758557 251.34902 -1.9134243 + 1000486 -33.786963 -33.799247 0.012283799 646.48538 -1.9534421 +Loop time of 5.71522 on 4 procs for 1000000 steps with 14 atoms + +Performance: 15117529.470 fs/day, 0.000 hours/fs, 174971.406 timesteps/s, 2.450 Matom-step/s +96.5% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.10592 | 1.2856 | 2.7417 | 91.4 | 22.49 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 1.5526 | 3.078 | 4.3566 | 61.3 | 53.86 +Output | 0.23935 | 0.25402 | 0.28213 | 3.3 | 4.44 +Modify | 0.59025 | 0.70581 | 0.79451 | 9.6 | 12.35 +Other | | 0.3918 | | | 6.86 + +Nlocal: 3.5 ave 6 max 2 min +Histogram: 1 0 2 0 0 0 0 0 0 1 +Nghost: 10.5 ave 12 max 8 min +Histogram: 1 0 0 0 0 0 0 2 0 1 +Neighs: 22.75 ave 50 max 1 min +Histogram: 1 1 0 0 0 0 1 0 0 1 + +Total # of neighbors = 91 +Ave neighs/atom = 6.5 +Neighbor list builds = 0 +Dangerous builds = 0 + +fix 2 all nve/eff + +run 1000000 +Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule +WARNING: One or more atoms are time integrated more than once (src/modify.cpp:296) +Per MPI rank memory allocation (min/avg/max) = 6.38 | 6.38 | 6.38 Mbytes + Step TotEng PotEng KinEng Temp Press + 1000486 -33.786963 -33.799247 0.012283799 646.48538 -1.9534421 + 1000500 -33.785243 -33.799175 0.013931445 733.19951 -1.9711635 + 1000600 -33.791176 -33.79817 0.006993769 368.07583 -2.0528374 + 1000700 -33.793949 -33.798364 0.0044144912 232.33074 -1.6908684 + 1000800 -33.793498 -33.799473 0.0059755656 314.48869 -0.87004294 + 1000900 -33.792385 -33.799393 0.0070077989 368.8142 0.29540256 + 1001000 -33.792566 -33.797984 0.0054174886 285.11759 1.3203189 + 1001100 -33.794046 -33.797873 0.0038269821 201.41065 2.0493517 + 1001200 -33.794059 -33.798639 0.0045797249 241.02684 2.4242619 + 1001300 -33.78955 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2000486 -33.790572 -33.801935 0.011362905 598.01955 0.011812493 +Loop time of 5.7871 on 4 procs for 1000000 steps with 14 atoms + +Performance: 14929750.690 fs/day, 0.000 hours/fs, 172798.040 timesteps/s, 2.419 Matom-step/s +96.0% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.10758 | 1.289 | 2.7509 | 91.5 | 22.27 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 1.5581 | 3.0978 | 4.3969 | 61.9 | 53.53 +Output | 0.23586 | 0.25046 | 0.27826 | 3.3 | 4.33 +Modify | 0.61232 | 0.75216 | 0.85487 | 10.7 | 13.00 +Other | | 0.3977 | | | 6.87 + +Nlocal: 3.5 ave 6 max 2 min +Histogram: 1 0 2 0 0 0 0 0 0 1 +Nghost: 10.5 ave 12 max 8 min +Histogram: 1 0 0 0 0 0 0 2 0 1 +Neighs: 22.75 ave 50 max 1 min +Histogram: 1 1 0 0 0 0 1 0 0 1 + +Total # of neighbors = 91 +Ave neighs/atom = 6.5 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:11 diff --git a/examples/PACKAGES/eff/ECP/Si2H6/in.Si2H6 b/examples/PACKAGES/eff/ECP/Si2H6/in.Si2H6 index c419b11144..ec305b5f8f 100644 --- a/examples/PACKAGES/eff/ECP/Si2H6/in.Si2H6 +++ b/examples/PACKAGES/eff/ECP/Si2H6/in.Si2H6 @@ -3,12 +3,11 @@ # General parameters -variable sname index Si2H6 -log ${sname}.log +variable sname index Si2H6 -units electron -newton on -boundary f f f +units electron +newton on +boundary f f f atom_style electron @@ -23,7 +22,7 @@ variable epauli equal c_energies[2] variable estatics equal c_energies[3] variable errestrain equal c_energies[4] -comm_modify vel yes +comm_modify vel yes compute peratom all stress/atom NULL compute p all reduce sum c_peratom[1] c_peratom[2] c_peratom[3] @@ -39,12 +38,12 @@ thermo_modify temp effTemp press effPress # Minimization min_style cg -dump 1 all xyz 2 ${sname}.min.xyz +#dump 1 all xyz 2 ${sname}.min.xyz compute 1 all property/atom spin eradius erforce -dump 2 all custom 2 ${sname}.min.lammpstrj id type q c_1[1] c_1[2] x y z fx fy fz c_1[3] +#dump 2 all custom 2 ${sname}.min.lammpstrj id type q c_1[1] c_1[2] x y z fx fy fz c_1[3] min_modify line quadratic minimize 0 1.0e-5 1000 10000 -undump 1 -undump 2 +#undump 1 +#undump 2 diff --git a/examples/PACKAGES/eff/ECP/Si2H6/in.Si2H6.ang b/examples/PACKAGES/eff/ECP/Si2H6/in.Si2H6.ang index e33f77b57e..0e3389c12a 100644 --- a/examples/PACKAGES/eff/ECP/Si2H6/in.Si2H6.ang +++ b/examples/PACKAGES/eff/ECP/Si2H6/in.Si2H6.ang @@ -3,18 +3,17 @@ # General parameters -variable sname index Si2H6.ang -log ${sname}.log +variable sname index Si2H6.ang -units real -newton on -boundary f f f +units real +newton on +boundary f f f atom_style electron read_data data.${sname} -pair_style eff/cut 529.177249 +pair_style eff/cut 529.177249 ecp 1 Si pair_coeff * * compute energies all pair eff/cut @@ -23,7 +22,7 @@ variable epauli equal c_energies[2] variable estatics equal c_energies[3] variable errestrain equal c_energies[4] -comm_modify vel yes +comm_modify vel yes compute peratom all stress/atom NULL compute p all reduce sum c_peratom[1] c_peratom[2] c_peratom[3] @@ -39,21 +38,21 @@ thermo_modify temp effTemp press effPress # Minimization min_style cg -dump 1 all xyz 10 ${sname}.min.xyz +#dump 1 all xyz 10 ${sname}.min.xyz compute 1 all property/atom spin eradius erforce -dump 2 all custom 10 ${sname}.min.lammpstrj id type q c_1[1] c_1[2] x y z fx fy fz c_1[3] +#dump 2 all custom 10 ${sname}.min.lammpstrj id type q c_1[1] c_1[2] x y z fx fy fz c_1[3] min_modify line quadratic minimize 0 1.0e-6 2000 10000 -undump 1 -undump 2 +#undump 1 +#undump 2 # Equilibrate at 300K velocity all create 300.0 4928459 rot yes mom yes dist gaussian timestep 0.001 -dump 1 all custom 1000 ${sname}.nvt.lammpstrj id type q c_1[1] c_1[2] x y z fx fy fz c_1[3] +#dump 1 all custom 1000 ${sname}.nvt.lammpstrj id type q c_1[1] c_1[2] x y z fx fy fz c_1[3] #fix 0 all langevin/eff 300.0 300.0 0.1 fix 1 all nvt/eff temp 300.0 300.0 0.1 diff --git a/examples/PACKAGES/eff/ECP/Si2H6/log.12Aug24.Si2H6.ang.g++.1 b/examples/PACKAGES/eff/ECP/Si2H6/log.12Aug24.Si2H6.ang.g++.1 new file mode 100644 index 0000000000..c3acc2dd64 --- /dev/null +++ b/examples/PACKAGES/eff/ECP/Si2H6/log.12Aug24.Si2H6.ang.g++.1 @@ -0,0 +1,20189 @@ +LAMMPS (27 Jun 2024) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task + +# Created 2011-01-07 + +# General parameters + +variable sname index Si2H6.ang + +units real +newton on +boundary f f f + +atom_style electron + +read_data data.${sname} +read_data data.Si2H6.ang +Reading data file ... + orthogonal box = (-529.17725 -529.17725 -529.17725) to (529.17725 529.17725 529.17725) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 22 atoms + read_data CPU = 0.000 seconds + +pair_style eff/cut 529.177249 ecp 1 Si +pair_coeff * * + +compute energies all pair eff/cut +variable eke equal c_energies[1] +variable epauli equal c_energies[2] +variable estatics equal c_energies[3] +variable errestrain equal c_energies[4] + +comm_modify vel yes + +compute peratom all stress/atom NULL +compute p all reduce sum c_peratom[1] c_peratom[2] c_peratom[3] +variable press equal -(c_p[1]+c_p[2]+c_p[3])/(3*vol) + +compute effTemp all temp/eff +compute effPress all pressure effTemp + +thermo 10 +thermo_style custom step etotal pe ke v_eke v_epauli v_estatics v_errestrain temp press v_press +thermo_modify temp effTemp press effPress + +# Minimization + +min_style cg +#dump 1 all xyz 10 ${sname}.min.xyz +compute 1 all property/atom spin eradius erforce +#dump 2 all custom 10 ${sname}.min.lammpstrj id type q c_1[1] c_1[2] x y z fx fy fz c_1[3] +min_modify line quadratic +minimize 0 1.0e-6 2000 10000 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- EFF package: doi:10.1002/jcc.21637 + +@Article{Jaramillo-Botero11, + author = {A. Jaramillo-Botero and J. Su and A. Qi and Goddard, III, W. A.}, + title = {Large-Scale, Long-Term Nonadiabatic Electron Molecular Dynamics for Describing Material Properties and Phenomena in Extreme Environments}, + journal = {J.~Comp.\ Chem.}, + year = 2011, + volume = 32, + number = 3, + pages = {497--512} +} + +- Type Label Framework: https://doi.org/10.1021/acs.jpcb.3c08419 + +@Article{Gissinger24, + author = {Jacob R. Gissinger, Ilia Nikiforov, Yaser Afshar, Brendon Waters, Moon-ki Choi, Daniel S. Karls, Alexander Stukowski, Wonpil Im, Hendrik Heinz, Axel Kohlmeyer, and Ellad B. Tadmor}, + title = {Type Label Framework for Bonded Force Fields in LAMMPS}, + journal = {J. Phys. Chem. B}, + year = 2024, + volume = 128, + number = 13, + pages = {3282–-3297} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 531.17725 + ghost atom cutoff = 531.17725 + binsize = 265.58862, bins = 4 4 4 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair eff/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 6.098 | 6.098 | 6.098 Mbytes + Step TotEng PotEng KinEng v_eke v_epauli v_estatics v_errestrain Temp Press v_press + 0 -5050.1521 -5050.1521 0 3444.1415 1317.4784 -9811.772 0 0 0.048396025 0.048396025 + 10 -6181.4654 -6181.4654 0 3753.15 830.37457 -10764.99 0 0 0.0242879 0.0242879 + 20 -6254.9729 -6254.9729 0 3871.4029 665.15453 -10791.53 0 0 0.0053673679 0.0053673679 + 30 -6259.1457 -6259.1457 0 3724.221 630.24895 -10613.616 0 0 6.0271678e-06 6.0271678e-06 + 40 -6259.1461 -6259.1461 0 3723.6439 630.2123 -10613.002 0 0 -3.122198e-07 -3.122198e-07 + 50 -6259.1461 -6259.1461 0 3723.6503 630.21469 -10613.011 0 0 2.7210449e-09 2.7210449e-09 + 60 -6259.1461 -6259.1461 0 3723.6503 630.21467 -10613.011 0 0 -4.1437829e-12 -4.1438132e-12 +Loop time of 0.00335554 on 1 procs for 60 steps with 22 atoms + +97.5% CPU use with 1 MPI tasks x 1 OpenMP threads + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -5050.15207998896 -6259.14612629924 -6259.14612629927 + Force two-norm initial, final = 3250.3463 5.7347886e-07 + Force max component initial, final = 1943.1659 1.8088875e-07 + Final line search alpha, max atom move = 1 1.8088875e-07 + Iterations, force evaluations = 60 98 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.0030275 | 0.0030275 | 0.0030275 | 0.0 | 90.22 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 1.335e-05 | 1.335e-05 | 1.335e-05 | 0.0 | 0.40 +Output | 5.9934e-05 | 5.9934e-05 | 5.9934e-05 | 0.0 | 1.79 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.0002548 | | | 7.59 + +Nlocal: 22 ave 22 max 22 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 231 ave 231 max 231 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 231 +Ave neighs/atom = 10.5 +Neighbor list builds = 0 +Dangerous builds = 0 + +#undump 1 +#undump 2 + +# Equilibrate at 300K +velocity all create 300.0 4928459 rot yes mom yes dist gaussian + +timestep 0.001 + +#dump 1 all custom 1000 ${sname}.nvt.lammpstrj id type q c_1[1] c_1[2] x y z fx fy fz c_1[3] +#fix 0 all langevin/eff 300.0 300.0 0.1 +fix 1 all nvt/eff temp 300.0 300.0 0.1 + +run 200000 +Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 5.348 | 5.348 | 5.348 Mbytes + Step TotEng PotEng KinEng v_eke v_epauli v_estatics v_errestrain Temp Press v_press + 60 -6240.367 -6259.1461 18.779103 3723.6503 630.21467 -10613.011 0 900 0.00072412613 0.00072412613 + 70 -6240.7299 -6258.653 17.923108 3723.5208 625.73203 -10607.906 0 858.9759 0.00028996181 0.00028992461 + 80 -6241.6799 -6257.332 15.652041 3722.6624 622.43019 -10602.425 0 750.13365 -9.988313e-05 -0.0001003931 + 90 -6242.8888 -6255.5793 12.690418 3720.6401 620.6936 -10596.913 0 608.19604 -0.00036377688 -0.00036568571 + 100 -6244.0325 -6253.8573 9.8248014 3717.5147 620.55349 -10591.925 0 470.85961 -0.00045876614 -0.00046268137 + 110 -6244.9404 -6252.5381 7.5976559 3713.8348 621.76484 -10588.138 0 364.1223 -0.0003881341 -0.00039356452 + 120 -6245.6062 -6251.8308 6.2245584 3710.4587 623.92825 -10586.218 0 298.31576 -0.00019122291 -0.00019671567 + 130 -6246.0999 -6251.7848 5.6849089 3708.3118 626.60075 -10586.697 0 272.45273 7.494705e-05 7.086597e-05 + 140 -6246.4893 -6252.3272 5.8379103 3708.162 629.37458 -10589.864 0 279.78542 0.00035230177 0.00035008811 + 150 -6246.815 -6253.3013 6.4862705 3710.4421 631.92845 -10595.672 0 310.85848 0.00059290828 0.0005915255 + 160 -6247.1032 -6254.5025 7.3993388 3715.1393 634.05778 -10603.7 0 354.61783 0.00076540359 0.00076273176 + 170 -6247.3822 -6255.713 8.3307518 3721.7637 635.68333 -10613.16 0 399.25637 0.00085770272 0.00085166839 + 180 -6247.6872 -6256.737 9.0498072 3729.4081 636.8354 -10622.98 0 433.71754 0.00087629694 0.00086613407 + 190 -6248.0491 -6257.4346 9.3855165 3736.8944 637.61516 -10631.944 0 449.80661 0.00084233103 0.00082922308 + 200 -6248.478 -6257.746 9.267972 3742.9876 638.14211 -10638.876 0 444.17322 0.00078505975 0.00077165932 + 210 -6248.9527 -6257.6976 8.7448332 3746.6401 638.50216 -10642.84 0 419.10147 0.000733734 0.00072270913 + 220 -6249.4285 -6257.3848 7.9562423 3747.2184 638.7128 -10643.316 0 381.30778 0.00070936278 0.00070187313 + 230 -6249.8583 -6256.9318 7.0734683 3744.6582 638.71681 -10640.307 0 339.00029 0.00071832641 0.00071354296 + 240 -6250.2142 -6256.4476 6.233418 3739.4969 638.40525 -10634.35 0 298.74037 0.00075016513 0.00074620802 + 250 -6250.4942 -6256.0015 5.5073013 3732.7619 637.66008 -10626.423 0 263.94078 0.00078108959 0.00077658872 + 260 -6250.7134 -6255.6297 4.9162661 3725.7364 636.40074 -10617.767 0 235.61505 0.00078249223 0.00077747439 + 270 -6250.888 -6255.3589 4.4709432 3719.6722 634.62066 -10609.652 0 214.27269 0.00073119647 0.00072666878 + 280 -6251.0254 -6255.223 4.197644 3715.5343 632.40563 -10603.163 0 201.17466 0.00061730869 0.00061408478 + 290 -6251.1256 -6255.2572 4.1315259 3713.84 629.93219 -10599.029 0 198.0059 0.00044711581 0.00044501328 + 300 -6251.1885 -6255.476 4.2874726 3714.6096 627.44994 -10597.536 0 205.47974 0.00024126791 0.00023933585 + 310 -6251.2195 -6255.8555 4.6359554 3717.4109 625.25299 -10598.519 0 222.18099 3.0379687e-05 2.7821144e-05 + 320 -6251.2289 -6256.3318 5.1028874 3721.4719 623.64514 -10601.449 0 244.559 -0.00014994925 -0.00015308246 + 330 -6251.2265 -6256.8171 5.5906559 3725.8427 622.90055 -10605.56 0 267.9356 -0.00026416325 -0.00026712524 + 340 -6251.217 -6257.2198 6.0028895 3729.5937 623.2212 -10610.035 0 287.69215 -0.00028241347 -0.00028455119 + 350 -6251.2003 -6257.4598 6.2595819 3732.0249 624.6939 -10614.179 0 299.99429 -0.00018708709 -0.00018847888 + 360 -6251.1756 -6257.4801 6.3045769 3732.8365 627.25374 -10617.57 0 302.1507 2.1038759e-05 1.9656004e-05 + 370 -6251.1438 -6257.2599 6.1160622 3732.2074 630.66502 -10620.132 0 293.11602 0.00031945097 0.00031730043 + 380 -6251.1063 -6256.8289 5.7225932 3730.7425 634.53125 -10622.103 0 274.25877 0.00066551247 0.0006622944 + 390 -6251.0613 -6256.273 5.2117299 3729.2989 638.34172 -10623.914 0 249.77534 0.0010034781 0.00099936821 + 400 -6251.0035 -6255.719 4.7154288 3728.7356 641.55202 -10626.007 0 225.98981 0.0012754161 0.0012707475 + 410 -6250.9268 -6255.2996 4.3727129 3729.6592 643.68366 -10628.642 0 209.56494 0.0014334667 0.001428569 + 420 -6250.825 -6255.1144 4.2893654 3732.2287 644.41944 -10631.763 0 205.57046 0.0014507241 0.0014460413 + 430 -6250.6886 -6255.2041 4.5154747 3736.0684 643.66923 -10634.942 0 216.40688 0.0013281912 0.001324325 + 440 -6250.5007 -6255.5448 5.0441103 3740.3158 641.58887 -10637.449 0 241.74207 0.001095604 0.0010929445 + 450 -6250.2381 -6256.0558 5.8176934 3743.8092 638.54703 -10638.412 0 278.81651 0.00080500952 0.0008031458 + 460 -6249.8832 -6256.6131 6.7299234 3745.3813 635.04867 -10637.043 0 322.53569 0.00051812052 0.00051566722 + 470 -6249.4399 -6257.0682 7.6282808 3744.1876 631.63261 -10632.888 0 365.59002 0.00029092186 0.00028620163 + 480 -6248.942 -6257.2779 8.3359026 3739.9756 628.76595 -10626.019 0 399.50323 0.00016033735 0.00015260001 + 490 -6248.4435 -6257.1466 8.7030723 3733.2093 626.75862 -10617.115 0 417.10006 0.00013699629 0.00012721437 + 500 -6247.9933 -6256.6632 8.6698909 3725.0067 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426.12838 -0.00037017715 -0.00040339205 + 199970 -6243.2633 -6252.4009 9.1375475 3694.9623 633.4118 -10580.775 0 437.92255 8.1400629e-05 4.8044744e-05 + 199980 -6242.7913 -6252.0679 9.2766797 3690.2573 636.34672 -10578.672 0 444.59054 0.00043506731 0.00039625189 + 199990 -6242.4395 -6251.7603 9.3207732 3688.3424 637.97364 -10578.076 0 446.70375 0.00060854895 0.00056152697 + 200000 -6242.2346 -6251.4698 9.2352077 3690.0557 637.99801 -10579.524 0 442.60297 0.00055836575 0.00050561325 + 200010 -6242.1842 -6251.1903 9.0060714 3695.0746 636.45737 -10582.722 0 431.62147 0.00029616242 0.00024373559 + 200020 -6242.2607 -6250.9404 8.6796407 3701.9552 633.70636 -10586.602 0 415.97708 -0.00011272172 -0.00015912056 + 200030 -6242.4122 -6250.7608 8.3485296 3708.574 630.32801 -10589.663 0 400.10838 -0.00056784496 -0.00060592137 + 200040 -6242.5839 -6250.7045 8.1206564 3712.7842 626.99451 -10590.483 0 389.18742 -0.0009609137 -0.00099278252 + 200050 -6242.7365 -6250.8208 8.0842937 3713.0595 624.31086 -10588.191 0 387.44471 -0.0012034596 -0.0012347267 + 200060 -6242.8663 -6251.1145 8.2482176 3708.9647 622.681 -10582.76 0 395.30087 -0.0012498886 -0.0012864779 +Loop time of 2.92876 on 1 procs for 200000 steps with 22 atoms + +Performance: 5.900 ns/day, 4.068 hours/ns, 68288.229 timesteps/s, 1.502 Matom-step/s +99.1% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 2.6387 | 2.6387 | 2.6387 | 0.0 | 90.10 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.012135 | 0.012135 | 0.012135 | 0.0 | 0.41 +Output | 0.12708 | 0.12708 | 0.12708 | 0.0 | 4.34 +Modify | 0.1222 | 0.1222 | 0.1222 | 0.0 | 4.17 +Other | | 0.0286 | | | 0.98 + +Nlocal: 22 ave 22 max 22 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 231 ave 231 max 231 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 231 +Ave neighs/atom = 10.5 +Neighbor list builds = 0 +Dangerous builds = 0 + + +Total wall time: 0:00:02 diff --git a/examples/PACKAGES/eff/ECP/Si2H6/log.12Aug24.Si2H6.ang.g++.4 b/examples/PACKAGES/eff/ECP/Si2H6/log.12Aug24.Si2H6.ang.g++.4 new file mode 100644 index 0000000000..5ddab1bd37 --- /dev/null +++ b/examples/PACKAGES/eff/ECP/Si2H6/log.12Aug24.Si2H6.ang.g++.4 @@ -0,0 +1,20189 @@ +LAMMPS (27 Jun 2024) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task + +# Created 2011-01-07 + +# General parameters + +variable sname index Si2H6.ang + +units real +newton on +boundary f f f + +atom_style electron + +read_data data.${sname} +read_data data.Si2H6.ang +Reading data file ... + orthogonal box = (-529.17725 -529.17725 -529.17725) to (529.17725 529.17725 529.17725) + 2 by 1 by 2 MPI processor grid + reading atoms ... + 22 atoms + read_data CPU = 0.002 seconds + +pair_style eff/cut 529.177249 ecp 1 Si +pair_coeff * * + +compute energies all pair eff/cut +variable eke equal c_energies[1] +variable epauli equal c_energies[2] +variable estatics equal c_energies[3] +variable errestrain equal c_energies[4] + +comm_modify vel yes + +compute peratom all stress/atom NULL +compute p all reduce sum c_peratom[1] c_peratom[2] c_peratom[3] +variable press equal -(c_p[1]+c_p[2]+c_p[3])/(3*vol) + +compute effTemp all temp/eff +compute effPress all pressure effTemp + +thermo 10 +thermo_style custom step etotal pe ke v_eke v_epauli v_estatics v_errestrain temp press v_press +thermo_modify temp effTemp press effPress + +# Minimization + +min_style cg +#dump 1 all xyz 10 ${sname}.min.xyz +compute 1 all property/atom spin eradius erforce +#dump 2 all custom 10 ${sname}.min.lammpstrj id type q c_1[1] c_1[2] x y z fx fy fz c_1[3] +min_modify line quadratic +minimize 0 1.0e-6 2000 10000 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- EFF package: doi:10.1002/jcc.21637 + +@Article{Jaramillo-Botero11, + author = {A. Jaramillo-Botero and J. Su and A. Qi and Goddard, III, W. A.}, + title = {Large-Scale, Long-Term Nonadiabatic Electron Molecular Dynamics for Describing Material Properties and Phenomena in Extreme Environments}, + journal = {J.~Comp.\ Chem.}, + year = 2011, + volume = 32, + number = 3, + pages = {497--512} +} + +- Type Label Framework: https://doi.org/10.1021/acs.jpcb.3c08419 + +@Article{Gissinger24, + author = {Jacob R. Gissinger, Ilia Nikiforov, Yaser Afshar, Brendon Waters, Moon-ki Choi, Daniel S. Karls, Alexander Stukowski, Wonpil Im, Hendrik Heinz, Axel Kohlmeyer, and Ellad B. Tadmor}, + title = {Type Label Framework for Bonded Force Fields in LAMMPS}, + journal = {J. Phys. Chem. B}, + year = 2024, + volume = 128, + number = 13, + pages = {3282–-3297} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 531.17725 + ghost atom cutoff = 531.17725 + binsize = 265.58862, bins = 4 4 4 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair eff/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 6.113 | 6.113 | 6.113 Mbytes + Step TotEng PotEng KinEng v_eke v_epauli v_estatics v_errestrain Temp Press v_press + 0 -5050.1521 -5050.1521 0 3444.1415 1317.4784 -9811.772 0 0 0.048396025 0.048396025 + 10 -6181.4654 -6181.4654 0 3753.15 830.37457 -10764.99 0 0 0.0242879 0.0242879 + 20 -6254.9729 -6254.9729 0 3871.4029 665.15453 -10791.53 0 0 0.0053673679 0.0053673679 + 30 -6259.1457 -6259.1457 0 3724.221 630.24895 -10613.616 0 0 6.0271678e-06 6.0271678e-06 + 40 -6259.1461 -6259.1461 0 3723.6439 630.2123 -10613.002 0 0 -3.1221983e-07 -3.1221983e-07 + 50 -6259.1461 -6259.1461 0 3723.6503 630.21469 -10613.011 0 0 2.7210563e-09 2.7210564e-09 + 60 -6259.1461 -6259.1461 0 3723.6503 630.21467 -10613.011 0 0 -5.7152597e-12 -5.7152678e-12 +Loop time of 0.00152986 on 4 procs for 60 steps with 22 atoms + +56.2% CPU use with 4 MPI tasks x 1 OpenMP threads + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -5050.15207998895 -6259.14612629924 -6259.14612629924 + Force two-norm initial, final = 3250.3463 6.3011213e-07 + Force max component initial, final = 1943.1659 2.7170119e-07 + Final line search alpha, max atom move = 1 2.7170119e-07 + Iterations, force evaluations = 60 98 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.00011262 | 0.00038723 | 0.00077742 | 0.0 | 25.31 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.00032644 | 0.00072576 | 0.0010031 | 0.0 | 47.44 +Output | 5.8853e-05 | 8.1959e-05 | 0.00014648 | 0.0 | 5.36 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.0003349 | | | 21.89 + +Nlocal: 5.5 ave 9 max 3 min +Histogram: 2 0 0 0 0 0 1 0 0 1 +Nghost: 16.5 ave 19 max 13 min +Histogram: 1 0 0 1 0 0 0 0 0 2 +Neighs: 57.75 ave 114 max 17 min +Histogram: 1 0 0 2 0 0 0 0 0 1 + +Total # of neighbors = 231 +Ave neighs/atom = 10.5 +Neighbor list builds = 0 +Dangerous builds = 0 + +#undump 1 +#undump 2 + +# Equilibrate at 300K +velocity all create 300.0 4928459 rot yes mom yes dist gaussian + +timestep 0.001 + +#dump 1 all custom 1000 ${sname}.nvt.lammpstrj id type q c_1[1] c_1[2] x y z fx fy fz c_1[3] +#fix 0 all langevin/eff 300.0 300.0 0.1 +fix 1 all nvt/eff temp 300.0 300.0 0.1 + +run 200000 +Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 5.363 | 5.363 | 5.363 Mbytes + Step TotEng PotEng KinEng v_eke v_epauli v_estatics v_errestrain Temp Press v_press + 60 -6240.367 -6259.1461 18.779103 3723.6503 630.21467 -10613.011 0 900 0.00072412613 0.00072412613 + 70 -6240.7299 -6258.653 17.923108 3723.5208 625.73203 -10607.906 0 858.9759 0.0002899618 0.00028992461 + 80 -6241.6799 -6257.332 15.652041 3722.6624 622.43019 -10602.425 0 750.13365 -9.9883131e-05 -0.0001003931 + 90 -6242.8888 -6255.5793 12.690418 3720.6401 620.6936 -10596.913 0 608.19604 -0.00036377688 -0.00036568571 + 100 -6244.0325 -6253.8573 9.8248014 3717.5147 620.55349 -10591.925 0 470.85961 -0.00045876614 -0.00046268137 + 110 -6244.9404 -6252.5381 7.5976559 3713.8348 621.76484 -10588.138 0 364.1223 -0.0003881341 -0.00039356452 + 120 -6245.6062 -6251.8308 6.2245584 3710.4587 623.92825 -10586.218 0 298.31576 -0.0001912229 -0.00019671566 + 130 -6246.0999 -6251.7848 5.6849089 3708.3118 626.60075 -10586.697 0 272.45273 7.4947052e-05 7.0865972e-05 + 140 -6246.4893 -6252.3272 5.8379103 3708.162 629.37458 -10589.864 0 279.78542 0.00035230177 0.00035008811 + 150 -6246.815 -6253.3013 6.4862705 3710.4421 631.92845 -10595.672 0 310.85848 0.00059290828 0.0005915255 + 160 -6247.1032 -6254.5025 7.3993388 3715.1393 634.05778 -10603.7 0 354.61783 0.00076540359 0.00076273176 + 170 -6247.3822 -6255.713 8.3307518 3721.7637 635.68333 -10613.16 0 399.25637 0.00085770272 0.00085166839 + 180 -6247.6872 -6256.737 9.0498072 3729.4081 636.8354 -10622.98 0 433.71754 0.00087629694 0.00086613407 + 190 -6248.0491 -6257.4346 9.3855165 3736.8944 637.61516 -10631.944 0 449.80661 0.00084233102 0.00082922308 + 200 -6248.478 -6257.746 9.267972 3742.9876 638.14211 -10638.876 0 444.17322 0.00078505975 0.00077165932 + 210 -6248.9527 -6257.6976 8.7448332 3746.6401 638.50216 -10642.84 0 419.10147 0.000733734 0.00072270913 + 220 -6249.4285 -6257.3848 7.9562423 3747.2184 638.7128 -10643.316 0 381.30778 0.00070936278 0.00070187313 + 230 -6249.8583 -6256.9318 7.0734683 3744.6582 638.71681 -10640.307 0 339.00029 0.00071832641 0.00071354297 + 240 -6250.2142 -6256.4476 6.233418 3739.4969 638.40525 -10634.35 0 298.74037 0.00075016514 0.00074620802 + 250 -6250.4942 -6256.0015 5.5073013 3732.7619 637.66008 -10626.423 0 263.94078 0.00078108959 0.00077658873 + 260 -6250.7134 -6255.6297 4.9162661 3725.7364 636.40074 -10617.767 0 235.61505 0.00078249223 0.00077747439 + 270 -6250.888 -6255.3589 4.4709432 3719.6722 634.62066 -10609.652 0 214.27269 0.00073119647 0.00072666878 + 280 -6251.0254 -6255.223 4.197644 3715.5343 632.40563 -10603.163 0 201.17466 0.00061730869 0.00061408478 + 290 -6251.1256 -6255.2572 4.1315259 3713.84 629.93219 -10599.029 0 198.0059 0.00044711581 0.00044501328 + 300 -6251.1885 -6255.476 4.2874726 3714.6096 627.44993 -10597.536 0 205.47974 0.00024126791 0.00023933584 + 310 -6251.2195 -6255.8555 4.6359554 3717.4109 625.25299 -10598.519 0 222.18099 3.0379684e-05 2.7821141e-05 + 320 -6251.2289 -6256.3318 5.1028874 3721.4719 623.64514 -10601.449 0 244.559 -0.00014994926 -0.00015308246 + 330 -6251.2265 -6256.8171 5.590656 3725.8427 622.90055 -10605.56 0 267.9356 -0.00026416325 -0.00026712524 + 340 -6251.217 -6257.2198 6.0028895 3729.5937 623.2212 -10610.035 0 287.69215 -0.00028241347 -0.00028455119 + 350 -6251.2003 -6257.4598 6.2595819 3732.0249 624.6939 -10614.179 0 299.99429 -0.00018708708 -0.00018847888 + 360 -6251.1756 -6257.4801 6.3045769 3732.8365 627.25374 -10617.57 0 302.1507 2.1038762e-05 1.9656007e-05 + 370 -6251.1438 -6257.2599 6.1160622 3732.2074 630.66502 -10620.132 0 293.11602 0.00031945097 0.00031730043 + 380 -6251.1063 -6256.8289 5.7225932 3730.7425 634.53125 -10622.103 0 274.25877 0.00066551248 0.0006622944 + 390 -6251.0613 -6256.273 5.2117299 3729.2989 638.34172 -10623.914 0 249.77534 0.0010034781 0.00099936821 + 400 -6251.0035 -6255.719 4.7154288 3728.7356 641.55202 -10626.007 0 225.98981 0.001275416 0.0012707475 + 410 -6250.9268 -6255.2996 4.3727129 3729.6592 643.68366 -10628.642 0 209.56494 0.0014334667 0.0014285689 + 420 -6250.825 -6255.1144 4.2893654 3732.2287 644.41944 -10631.763 0 205.57046 0.0014507241 0.0014460413 + 430 -6250.6886 -6255.2041 4.5154747 3736.0684 643.66923 -10634.942 0 216.40688 0.0013281912 0.001324325 + 440 -6250.5007 -6255.5448 5.0441103 3740.3158 641.58887 -10637.449 0 241.74207 0.001095604 0.0010929445 + 450 -6250.2381 -6256.0558 5.8176934 3743.8092 638.54703 -10638.412 0 278.81651 0.00080500951 0.0008031458 + 460 -6249.8832 -6256.6131 6.7299234 3745.3813 635.04867 -10637.043 0 322.53569 0.00051812052 0.00051566722 + 470 -6249.4399 -6257.0682 7.6282808 3744.1876 631.63261 -10632.888 0 365.59002 0.00029092186 0.00028620163 + 480 -6248.942 -6257.2779 8.3359026 3739.9756 628.76595 -10626.019 0 399.50323 0.00016033735 0.00015260002 + 490 -6248.4435 -6257.1466 8.7030723 3733.2093 626.75862 -10617.115 0 417.10006 0.0001369963 0.00012721437 + 500 -6247.9933 -6256.6632 8.6698909 3725.0067 625.71852 -10607.388 0 415.50982 0.00020557311 0.00019603227 + 510 -6247.6123 -6255.913 8.3007253 3716.9087 625.55866 -10598.38 0 397.81733 0.00033140156 0.00032426108 + 520 -6247.2893 -6255.0531 7.7638554 3710.547 626.05303 -10591.653 0 372.08751 0.00047071254 0.00046658518 + 530 -6246.9952 -6254.2624 7.2671863 3707.2928 626.92293 -10588.478 0 348.28434 0.00058207333 0.00057965989 + 540 -6246.7028 -6253.69 6.987287 3707.9609 627.92793 -10589.579 0 334.87 0.0006371974 0.00063419233 + 550 -6246.398 -6253.4226 7.0246706 3712.6187 628.93676 -10594.978 0 336.66163 0.00062928572 0.00062389277 + 560 -6246.0807 -6253.4761 7.3954139 3720.5379 629.96003 -10603.974 0 354.42973 0.00057670475 0.00056875704 + 570 -6245.7593 -6253.808 8.048785 3730.3077 631.13523 -10615.251 0 385.74294 0.00051992738 0.00051089833 + 580 -6245.4453 -6254.3369 8.891584 3740.1128 632.66439 -10627.114 0 426.13459 0.00051080389 0.00050272479 + 590 -6245.1556 -6254.9587 9.8030535 3748.1395 634.71647 -10637.815 0 469.81733 0.00059551636 0.00058959227 + 600 -6244.9191 -6255.5578 10.63864 3753.0206 637.32022 -10645.899 0 509.86331 0.00079566913 0.00079164562 + 610 -6244.7823 -6256.0208 11.238531 3754.186 640.28478 -10650.492 0 538.61346 0.0010946215 0.0010913389 + 620 -6244.8021 -6256.2612 11.459104 3751.9884 643.18779 -10651.437 0 549.18455 0.0014361755 0.0014326814 + 630 -6245.0254 -6256.2476 11.222176 3747.5458 645.45534 -10649.249 0 537.82962 0.0017385765 0.0017347117 + 640 -6245.4664 -6256.0162 10.549781 3742.3512 646.52369 -10644.891 0 505.60472 0.0019198602 0.0019159225 + 650 -6246.0977 -6255.6537 9.5560329 3737.7954 646.02935 -10639.478 0 457.97871 0.0019249579 0.0019210789 + 660 -6246.8573 -6255.26 8.4027196 3734.7722 643.94836 -10633.981 0 402.70547 0.0017439985 0.0017400335 + 670 -6247.6655 -6254.917 7.2514472 3733.4922 640.619 -10629.028 0 347.53004 0.0014149847 0.0014109263 + 680 -6248.4449 -6254.6802 6.235316 3733.5457 636.63591 -10624.862 0 298.83133 0.0010104205 0.0010066804 + 690 -6249.1388 -6254.5872 5.4484175 3734.1623 632.66956 -10621.419 0 261.11874 0.00061413384 0.00061128015 + 700 -6249.7209 -6254.6639 4.9429926 3734.5424 629.2955 -10618.502 0 236.89594 0.0002981631 0.00029638091 + 710 -6250.1918 -6254.9207 4.7289474 3734.1389 626.89216 -10615.952 0 226.63769 0.00010743254 0.00010623961 + 720 -6250.5669 -6255.3405 4.773546 3732.8148 625.61494 -10613.77 0 228.77511 5.4380774e-05 5.2849305e-05 + 730 -6250.8673 -6255.8702 5.0029134 3730.8584 625.42402 -10612.153 0 239.76768 0.00012193376 0.00011927184 + 740 -6251.1138 -6256.426 5.3121403 3728.8732 626.1412 -10611.44 0 254.58757 0.00027243132 0.0002685263 + 750 -6251.3239 -6256.9124 5.5884954 3727.578 627.51749 -10612.008 0 267.83206 0.00045996608 0.00045549078 + 760 -6251.5077 -6257.2497 5.741962 3727.5821 629.29685 -10614.129 0 275.18704 0.00064296348 0.00063891912 + 770 -6251.6663 -6257.395 5.7287671 3729.2038 631.26332 -10617.862 0 274.55466 0.00079354303 0.00079052186 + 780 -6251.7938 -6257.3492 5.5553857 3732.3836 633.2633 -10622.996 0 266.24525 0.00090117144 0.00089887962 + 790 -6251.8843 -6257.1469 5.2625516 3736.7084 635.2015 -10629.057 0 252.211 0.00097028585 0.00096773259 + 800 -6251.938 -6256.8402 4.9022089 3741.5209 637.01712 -10635.378 0 234.94136 0.0010139001 0.0010101645 + 810 -6251.9619 -6256.4856 4.5237175 3746.0685 638.65304 -10641.207 0 216.80193 0.0010464076 0.0010413981 + 820 -6251.9651 -6256.1402 4.1751279 3749.6493 640.03204 -10645.822 0 200.09556 0.0010782583 0.0010728278 + 830 -6251.9514 -6255.8614 3.9099639 3751.7299 641.05059 -10648.642 0 187.38741 0.001113527 0.0011088083 + 840 -6251.9158 -6255.7001 3.7842457 3752.0264 641.59297 -10649.319 0 181.36229 0.0011498819 0.0011463742 + 850 -6251.8478 -6255.686 3.8382304 3750.5462 641.56018 -10647.792 0 183.94953 0.0011799794 0.0011771474 + 860 -6251.7382 -6255.8119 4.0736376 3747.5832 640.90176 -10644.297 0 195.23157 0.0011936552 0.0011903872 + 870 -6251.5853 -6256.0301 4.4448192 3743.6619 639.63796 -10639.33 0 213.02068 0.0011806689 0.0011762153 + 880 -6251.3945 -6256.2683 4.8738212 3739.434 637.86396 -10633.566 0 233.58086 0.0011336261 0.0011282423 + 890 -6251.1744 -6256.4559 5.281487 3735.5519 635.73586 -10627.744 0 253.11849 0.0010502934 0.0010450819 + 900 -6250.9309 -6256.5462 5.6153448 3732.5511 633.44516 -10622.542 0 269.11883 0.00093451786 0.00093062919 + 910 -6250.6655 -6256.525 5.8595282 3730.7703 631.19266 -10618.488 0 280.82147 0.00079564337 0.00079346447 + 920 -6250.3779 -6256.4042 6.0262776 3730.3173 629.17029 -10615.892 0 288.81304 0.000647154 0.00064603532 + 930 -6250.07 -6256.209 6.1390422 3731.077 627.55428 -10614.84 0 294.21735 0.00050548864 0.00050413861 + 940 -6249.7489 -6255.9671 6.2181836 3732.7494 626.50565 -10615.222 0 298.01025 0.00038939638 0.00038667168 + 950 -6249.4264 -6255.7024 6.2759907 3734.9092 626.16974 -10616.781 0 300.78069 0.00031937207 0.00031499857 + 960 -6249.1148 -6255.4372 6.3223264 3737.0848 626.66595 -10619.188 0 303.00135 0.00031619805 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5.1894719 3690.2196 625.52238 -10570.77 0 248.70861 -0.00087572379 -0.00089471902 + 199540 -6249.9096 -6254.7175 4.8078957 3685.5469 625.84735 -10566.112 0 230.42134 -0.00076833803 -0.00077744564 + 199550 -6249.9046 -6254.4329 4.5282941 3682.413 625.95238 -10562.798 0 217.02126 -0.00070871144 -0.00071485885 + 199560 -6249.8087 -6254.2123 4.4035997 3681.3979 625.71723 -10561.327 0 211.04521 -0.00071621593 -0.00072774257 + 199570 -6249.6607 -6254.0208 4.3601215 3682.7181 625.15548 -10561.894 0 208.96149 -0.00079680684 -0.00081758702 + 199580 -6249.5208 -6253.8088 4.2880312 3686.1159 624.40285 -10564.328 0 205.50652 -0.00093779602 -0.00096504037 + 199590 -6249.4291 -6253.5768 4.1476635 3690.8197 623.67396 -10568.07 0 198.77931 -0.0011062628 -0.0011330368 + 199600 -6249.3784 -6253.3979 4.0195275 3695.6607 623.20484 -10572.263 0 192.63831 -0.0012543732 -0.0012749433 + 199610 -6249.32 -6253.3768 4.0567632 3699.3744 623.19705 -10575.948 0 194.42286 -0.0013322054 -0.0013463765 + 199620 -6249.2035 -6253.5631 4.3596363 3701.0116 623.77168 -10578.346 0 208.93823 -0.0013050298 -0.0013180268 + 199630 -6249.0192 -6253.8862 4.8670206 3700.2764 624.93366 -10579.096 0 233.25494 -0.0011680115 -0.0011859095 + 199640 -6248.808 -6254.1766 5.3685959 3697.6123 626.55031 -10578.339 0 257.29324 -0.00095031171 -0.00097501672 + 199650 -6248.6278 -6254.268 5.6401604 3693.9986 628.35875 -10576.625 0 270.30813 -0.00070550955 -0.00073361923 + 199660 -6248.5069 -6254.0989 5.5919436 3690.5846 630.01582 -10574.699 0 267.99732 -0.00049309427 -0.00051921257 + 199670 -6248.4262 -6253.7443 5.3181529 3688.3389 631.18292 -10573.266 0 254.87573 -0.00036010336 -0.00038143481 + 199680 -6248.3397 -6253.3665 5.0268081 3687.8248 631.61614 -10572.807 0 240.91285 -0.000330184 -0.00034871609 + 199690 -6248.2126 -6253.1229 4.9102321 3689.121 631.231 -10573.475 0 235.32588 -0.00040192302 -0.00042270618 + 199700 -6248.0474 -6253.0876 5.0402718 3691.8501 630.12605 -10575.064 0 241.55811 -0.00055327334 -0.00058016101 + 199710 -6247.8798 -6253.2294 5.3495888 3695.2704 628.56218 -10577.062 0 256.38231 -0.00074745662 -0.00077957431 + 199720 -6247.7495 -6253.454 5.7044498 3698.4176 626.89968 -10578.771 0 273.38924 -0.00093858229 -0.00097052349 + 199730 -6247.6647 -6253.6719 6.0071787 3700.3128 625.50213 -10579.487 0 287.89771 -0.0010793536 -0.0011052701 + 199740 -6247.5942 -6253.8367 6.2425021 3700.2382 624.63162 -10578.706 0 299.17573 -0.0011334782 -0.0011517707 + 199750 -6247.4944 -6253.9325 6.4380584 3698.0141 624.37113 -10576.318 0 308.54788 -0.0010900738 -0.0011046474 + 199760 -6247.3479 -6253.9436 6.595691 3694.1391 624.60675 -10572.689 0 316.10252 -0.00097156246 -0.00098867201 + 199770 -6247.177 -6253.8489 6.6718888 3689.6794 625.08143 -10568.61 0 319.75435 -0.00082742408 -0.00085103642 + 199780 -6247.0233 -6253.6442 6.6209746 3685.918 625.50411 -10565.066 0 317.31425 -0.00071460223 -0.00074410301 + 199790 -6246.9152 -6253.3583 6.4430974 3683.9106 625.67162 -10562.941 0 308.78938 -0.00067436374 -0.00070579991 + 199800 -6246.8537 -6253.037 6.183272 3684.1431 625.54954 -10562.73 0 296.33709 -0.00071730662 -0.00074627084 + 199810 -6246.8181 -6252.715 5.8969513 3686.4098 625.27379 -10564.399 0 282.61499 -0.00082207937 -0.00084595533 + 199820 -6246.7775 -6252.4138 5.6363375 3689.9272 625.07542 -10567.416 0 270.12492 -0.00094564631 -0.0009647473 + 199830 -6246.6992 -6252.1589 5.4596814 3693.6288 625.17299 -10570.961 0 261.65857 -0.0010397485 -0.0010575271 + 199840 -6246.5658 -6251.9761 5.4103788 3696.5424 625.68903 -10574.208 0 259.29571 -0.0010682091 -0.0010895575 + 199850 -6246.393 -6251.8635 5.4705624 3698.0981 626.61923 -10576.581 0 262.18005 -0.0010186673 -0.0010461026 + 199860 -6246.2229 -6251.7981 5.5752072 3698.2197 627.84474 -10577.862 0 267.19521 -0.00090297844 -0.00093386383 + 199870 -6246.0829 -6251.7898 5.7068707 3697.1994 629.16428 -10578.153 0 273.50526 -0.00074751768 -0.00077591186 + 199880 -6245.9523 -6251.9142 5.9619389 3695.5126 630.33594 -10577.763 0 285.72956 -0.00058204259 -0.00060414746 + 199890 -6245.772 -6252.2642 6.4921973 3693.7044 631.12881 -10577.097 0 311.14252 -0.00043436171 -0.00045251355 + 199900 -6245.4948 -6252.8537 7.3589251 3692.3422 631.38031 -10576.576 0 352.68098 -0.00033010782 -0.0003515242 + 199910 -6245.1341 -6253.5547 8.4205536 3691.9356 631.0436 -10576.534 0 403.56018 -0.00029187942 -0.00032294825 + 199920 -6244.7747 -6254.125 9.350345 3692.7708 630.20257 -10577.098 0 448.121 -0.00033378124 -0.00037428264 + 199930 -6244.5255 -6254.3248 9.7992327 3694.7154 629.04077 -10578.081 0 469.63421 -0.00045277437 -0.00049496301 + 199940 -6244.4399 -6254.0547 9.6148213 3697.136 627.7762 -10578.967 0 460.79618 -0.00062311763 -0.00065746711 + 199950 -6244.4719 -6253.4168 8.9448517 3699.0549 626.59895 -10579.071 0 428.68748 -0.00080118596 -0.00082470169 + 199960 -6244.522 -6252.6343 8.1123213 3699.5431 625.64361 -10577.821 0 388.78795 -0.00094190909 -0.00096124033 + 199970 -6244.5306 -6251.8964 7.3657722 3698.1477 624.99264 -10575.037 0 353.00913 -0.0010176749 -0.0010433444 + 199980 -6244.5249 -6251.2714 6.7465546 3695.0862 624.68239 -10571.04 0 323.33275 -0.0010265293 -0.0010635351 + 199990 -6244.5753 -6250.7564 6.1810421 3691.1 624.69836 -10566.555 0 296.23022 -0.0009851669 -0.0010289371 + 200000 -6244.719 -6250.3783 5.6592603 3687.1185 624.97337 -10562.47 0 271.22351 -0.00091502715 -0.00095596041 + 200010 -6244.9273 -6250.2248 5.2975587 3683.9716 625.40478 -10559.601 0 253.88874 -0.0008333784 -0.00086487705 + 200020 -6245.1395 -6250.3778 5.2383831 3682.2615 625.88607 -10558.525 0 251.05271 -0.00075354836 -0.00077620085 + 200030 -6245.3198 -6250.8279 5.5081514 3682.3451 626.33329 -10559.506 0 263.98152 -0.0006891191 -0.00070837865 + 200040 -6245.4843 -6251.4597 5.9754215 3684.3213 626.69171 -10562.473 0 286.37573 -0.00065473943 -0.00067543236 + 200050 -6245.6811 -6252.1228 6.4416733 3687.9793 626.92639 -10567.029 0 308.72113 -0.00066126273 -0.00068417543 + 200060 -6245.9486 -6252.7218 6.773131 3692.7576 627.01589 -10572.495 0 324.60644 -0.00070900892 -0.00073182743 +Loop time of 2.01568 on 4 procs for 200000 steps with 22 atoms + +Performance: 8.573 ns/day, 2.800 hours/ns, 99221.967 timesteps/s, 2.183 Matom-step/s +96.2% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.26442 | 0.68575 | 1.168 | 43.0 | 34.02 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.41777 | 0.90902 | 1.3357 | 38.8 | 45.10 +Output | 0.1576 | 0.16435 | 0.1838 | 2.8 | 8.15 +Modify | 0.12863 | 0.15904 | 0.18408 | 5.2 | 7.89 +Other | | 0.09753 | | | 4.84 + +Nlocal: 5.5 ave 6 max 5 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 16.5 ave 17 max 16 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 57.75 ave 93 max 22 min +Histogram: 1 1 0 0 0 0 0 0 1 1 + +Total # of neighbors = 231 +Ave neighs/atom = 10.5 +Neighbor list builds = 0 +Dangerous builds = 0 + + +Total wall time: 0:00:02 diff --git a/examples/PACKAGES/eff/ECP/Si2H6/log.12Aug24.Si2H6.g++.1 b/examples/PACKAGES/eff/ECP/Si2H6/log.12Aug24.Si2H6.g++.1 new file mode 100644 index 0000000000..2da012be6b --- /dev/null +++ b/examples/PACKAGES/eff/ECP/Si2H6/log.12Aug24.Si2H6.g++.1 @@ -0,0 +1,185 @@ +LAMMPS (27 Jun 2024) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task + +# Created 2011-01-07 + +# General parameters + +variable sname index Si2H6 + +units electron +newton on +boundary f f f + +atom_style electron + +read_data data.${sname} +read_data data.Si2H6 +Reading data file ... + orthogonal box = (-1000 -1000 -1000) to (1000 1000 1000) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 22 atoms + read_data CPU = 0.000 seconds + +pair_style eff/cut 1000.0 ecp 1 Si +pair_coeff * * + +compute energies all pair eff/cut +variable eke equal c_energies[1] +variable epauli equal c_energies[2] +variable estatics equal c_energies[3] +variable errestrain equal c_energies[4] + +comm_modify vel yes + +compute peratom all stress/atom NULL +compute p all reduce sum c_peratom[1] c_peratom[2] c_peratom[3] +variable press equal -(c_p[1]+c_p[2]+c_p[3])/(3*vol) + +compute effTemp all temp/eff +compute effPress all pressure effTemp + +thermo 2 +thermo_style custom step etotal pe ke v_eke v_epauli v_estatics v_errestrain temp press v_press +thermo_modify temp effTemp press effPress + +# Minimization + +min_style cg +#dump 1 all xyz 2 ${sname}.min.xyz +compute 1 all property/atom spin eradius erforce +#dump 2 all custom 2 ${sname}.min.lammpstrj id type q c_1[1] c_1[2] x y z fx fy fz c_1[3] +min_modify line quadratic +minimize 0 1.0e-5 1000 10000 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- EFF package: doi:10.1002/jcc.21637 + +@Article{Jaramillo-Botero11, + author = {A. Jaramillo-Botero and J. Su and A. Qi and Goddard, III, W. A.}, + title = {Large-Scale, Long-Term Nonadiabatic Electron Molecular Dynamics for Describing Material Properties and Phenomena in Extreme Environments}, + journal = {J.~Comp.\ Chem.}, + year = 2011, + volume = 32, + number = 3, + pages = {497--512} +} + +- Type Label Framework: https://doi.org/10.1021/acs.jpcb.3c08419 + +@Article{Gissinger24, + author = {Jacob R. Gissinger, Ilia Nikiforov, Yaser Afshar, Brendon Waters, Moon-ki Choi, Daniel S. Karls, Alexander Stukowski, Wonpil Im, Hendrik Heinz, Axel Kohlmeyer, and Ellad B. Tadmor}, + title = {Type Label Framework for Bonded Force Fields in LAMMPS}, + journal = {J. Phys. Chem. B}, + year = 2024, + volume = 128, + number = 13, + pages = {3282–-3297} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 1002 + ghost atom cutoff = 1002 + binsize = 501, bins = 4 4 4 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair eff/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 6.098 | 6.098 | 6.098 Mbytes + Step TotEng PotEng KinEng v_eke v_epauli v_estatics v_errestrain Temp Press v_press + 0 -8.5010994 -8.5010994 0 5.4885963 1.6463577 -15.636053 0 0 3948.0425 3948.0425 + 2 -8.67691 -8.67691 0 5.5258385 1.589403 -15.792152 0 0 3880.1721 3880.1721 + 4 -8.848848 -8.848848 0 5.5663359 1.5311327 -15.946317 0 0 3788.6697 3788.6697 + 6 -9.0177692 -9.0177692 0 5.6106795 1.4710658 -16.099514 0 0 3671.1737 3671.1737 + 8 -9.185303 -9.185303 0 5.6598348 1.4083124 -16.25345 0 0 3523.4287 3523.4287 + 10 -9.3547798 -9.3547798 0 5.7155927 1.3410774 -16.41145 0 0 3336.9891 3336.9891 + 12 -9.5342746 -9.5342746 0 5.7820671 1.2650232 -16.581365 0 0 3091.6153 3091.6153 + 14 -9.753773 -9.753773 0 5.8743943 1.1639 -16.792067 0 0 2711.1247 2711.1247 + 16 -10.097143 -10.097143 0 6.0386279 0.98467639 -17.120448 0 0 1912.0559 1912.0559 + 18 -10.206415 -10.206415 0 6.0972556 0.92111471 -17.224785 0 0 1604.9272 1604.9272 + 20 -10.28471 -10.28471 0 6.1543746 0.86786676 -17.306951 0 0 1325.3681 1325.3681 + 22 -10.343227 -10.343227 0 6.2122367 0.82042286 -17.375887 0 0 1062.6534 1062.6534 + 24 -10.386164 -10.386164 0 6.2699963 0.77763016 -17.43379 0 0 820.84479 820.84479 + 26 -10.416263 -10.416263 0 6.3255676 0.73934069 -17.481171 0 0 608.7375 608.7375 + 28 -10.436521 -10.436521 0 6.3761026 0.70612619 -17.51875 0 0 434.68899 434.68899 + 30 -10.450247 -10.450247 0 6.4147546 0.68147364 -17.546475 0 0 302.62232 302.62232 + 32 -10.456683 -10.456683 0 6.416721 0.67361461 -17.547019 0 0 223.07929 223.07929 + 34 -10.458069 -10.458069 0 6.3974543 0.66990042 -17.525424 0 0 164.78914 164.78914 + 36 -10.458558 -10.458558 0 6.3763802 0.66472241 -17.49966 0 0 100.618 100.618 + 38 -10.459231 -10.459231 0 6.3293189 0.66038284 -17.448933 0 0 -3.1075375 -3.1075375 + 40 -10.459346 -10.459346 0 6.3132377 0.65807627 -17.43066 0 0 -29.981737 -29.981737 + 42 -10.459366 -10.459366 0 6.3179452 0.65719131 -17.434503 0 0 -45.500522 -45.500522 + 44 -10.459413 -10.459413 0 6.2985544 0.66239121 -17.420359 0 0 14.638842 14.638842 + 46 -10.459499 -10.459499 0 6.3129457 0.65696218 -17.429407 0 0 -46.926115 -46.926115 + 48 -10.459522 -10.459522 0 6.3120038 0.65909539 -17.430621 0 0 -27.058486 -27.058486 + 50 -10.459532 -10.459532 0 6.3113769 0.65958039 -17.430489 0 0 -16.067028 -16.067028 + 52 -10.459536 -10.459536 0 6.3181474 0.65939215 -17.437076 0 0 -15.311526 -15.311526 + 54 -10.459539 -10.459539 0 6.3204818 0.66055005 -17.440571 0 0 -0.10049441 -0.10049441 + 56 -10.459539 -10.459539 0 6.320264 0.6605463 -17.440349 0 0 -0.12138433 -0.12138433 + 58 -10.459539 -10.459539 0 6.3204128 0.66045741 -17.440409 0 0 -1.2175181 -1.2175181 + 60 -10.459539 -10.459539 0 6.3201688 0.66048114 -17.440189 0 0 -0.80979907 -0.80979907 + 62 -10.459539 -10.459539 0 6.3201369 0.6605348 -17.440211 0 0 -0.85945578 -0.85945578 + 64 -10.459539 -10.459539 0 6.3201036 0.66047761 -17.44012 0 0 -0.95534716 -0.95534716 + 66 -10.459539 -10.459539 0 6.3201475 0.66049137 -17.440178 0 0 -0.89220676 -0.89220676 + 68 -10.459539 -10.459539 0 6.3201605 0.6605388 -17.440238 0 0 -0.44630696 -0.44630696 + 70 -10.459539 -10.459539 0 6.3202978 0.66049413 -17.440331 0 0 -0.72919073 -0.72919073 + 72 -10.459539 -10.459539 0 6.3202928 0.66056004 -17.440392 0 0 -0.049410442 -0.049410442 + 74 -10.459539 -10.459539 0 6.3204368 0.66055883 -17.440535 0 0 -0.025063323 -0.025063323 + 76 -10.459539 -10.459539 0 6.3204403 0.66054902 -17.440528 0 0 -0.010779864 -0.010779864 + 78 -10.459539 -10.459539 0 6.3203876 0.66056716 -17.440494 0 0 0.087251782 0.087251782 + 80 -10.459539 -10.459539 0 6.3203944 0.66054525 -17.440479 0 0 -0.13822668 -0.13822668 + 82 -10.459539 -10.459539 0 6.3203511 0.66055332 -17.440443 0 0 -0.043786214 -0.043786214 + 84 -10.459539 -10.459539 0 6.32037 0.66054938 -17.440458 0 0 -0.10833476 -0.10833476 + 86 -10.459539 -10.459539 0 6.3203586 0.66055472 -17.440452 0 0 -0.04772439 -0.04772439 + 88 -10.459539 -10.459539 0 6.3203709 0.66055294 -17.440463 0 0 -0.055815521 -0.055815521 +Loop time of 0.00236996 on 1 procs for 88 steps with 22 atoms + +99.5% CPU use with 1 MPI tasks x 1 OpenMP threads + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -8.50109938620961 -10.4595390706544 -10.459539070672 + Force two-norm initial, final = 3.2945156 4.8001667e-06 + Force max component initial, final = 1.8019385 2.1391495e-06 + Final line search alpha, max atom move = 1 2.1391495e-06 + Iterations, force evaluations = 88 127 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.0019013 | 0.0019013 | 0.0019013 | 0.0 | 80.23 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 7.926e-06 | 7.926e-06 | 7.926e-06 | 0.0 | 0.33 +Output | 0.00027587 | 0.00027587 | 0.00027587 | 0.0 | 11.64 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.0001848 | | | 7.80 + +Nlocal: 22 ave 22 max 22 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 231 ave 231 max 231 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 231 +Ave neighs/atom = 10.5 +Neighbor list builds = 0 +Dangerous builds = 0 + +#undump 1 +#undump 2 + +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/eff/ECP/Si2H6/log.12Aug24.Si2H6.g++.4 b/examples/PACKAGES/eff/ECP/Si2H6/log.12Aug24.Si2H6.g++.4 new file mode 100644 index 0000000000..4d5ca5074b --- /dev/null +++ b/examples/PACKAGES/eff/ECP/Si2H6/log.12Aug24.Si2H6.g++.4 @@ -0,0 +1,185 @@ +LAMMPS (27 Jun 2024) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task + +# Created 2011-01-07 + +# General parameters + +variable sname index Si2H6 + +units electron +newton on +boundary f f f + +atom_style electron + +read_data data.${sname} +read_data data.Si2H6 +Reading data file ... + orthogonal box = (-1000 -1000 -1000) to (1000 1000 1000) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 22 atoms + read_data CPU = 0.001 seconds + +pair_style eff/cut 1000.0 ecp 1 Si +pair_coeff * * + +compute energies all pair eff/cut +variable eke equal c_energies[1] +variable epauli equal c_energies[2] +variable estatics equal c_energies[3] +variable errestrain equal c_energies[4] + +comm_modify vel yes + +compute peratom all stress/atom NULL +compute p all reduce sum c_peratom[1] c_peratom[2] c_peratom[3] +variable press equal -(c_p[1]+c_p[2]+c_p[3])/(3*vol) + +compute effTemp all temp/eff +compute effPress all pressure effTemp + +thermo 2 +thermo_style custom step etotal pe ke v_eke v_epauli v_estatics v_errestrain temp press v_press +thermo_modify temp effTemp press effPress + +# Minimization + +min_style cg +#dump 1 all xyz 2 ${sname}.min.xyz +compute 1 all property/atom spin eradius erforce +#dump 2 all custom 2 ${sname}.min.lammpstrj id type q c_1[1] c_1[2] x y z fx fy fz c_1[3] +min_modify line quadratic +minimize 0 1.0e-5 1000 10000 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- EFF package: doi:10.1002/jcc.21637 + +@Article{Jaramillo-Botero11, + author = {A. Jaramillo-Botero and J. Su and A. Qi and Goddard, III, W. A.}, + title = {Large-Scale, Long-Term Nonadiabatic Electron Molecular Dynamics for Describing Material Properties and Phenomena in Extreme Environments}, + journal = {J.~Comp.\ Chem.}, + year = 2011, + volume = 32, + number = 3, + pages = {497--512} +} + +- Type Label Framework: https://doi.org/10.1021/acs.jpcb.3c08419 + +@Article{Gissinger24, + author = {Jacob R. Gissinger, Ilia Nikiforov, Yaser Afshar, Brendon Waters, Moon-ki Choi, Daniel S. Karls, Alexander Stukowski, Wonpil Im, Hendrik Heinz, Axel Kohlmeyer, and Ellad B. Tadmor}, + title = {Type Label Framework for Bonded Force Fields in LAMMPS}, + journal = {J. Phys. Chem. B}, + year = 2024, + volume = 128, + number = 13, + pages = {3282–-3297} +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 1002 + ghost atom cutoff = 1002 + binsize = 501, bins = 4 4 4 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair eff/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 6.113 | 6.113 | 6.113 Mbytes + Step TotEng PotEng KinEng v_eke v_epauli v_estatics v_errestrain Temp Press v_press + 0 -8.5010994 -8.5010994 0 5.4885963 1.6463577 -15.636053 0 0 3948.0425 3948.0425 + 2 -8.67691 -8.67691 0 5.5258385 1.589403 -15.792152 0 0 3880.1721 3880.1721 + 4 -8.848848 -8.848848 0 5.5663359 1.5311327 -15.946317 0 0 3788.6697 3788.6697 + 6 -9.0177692 -9.0177692 0 5.6106795 1.4710658 -16.099514 0 0 3671.1737 3671.1737 + 8 -9.185303 -9.185303 0 5.6598348 1.4083124 -16.25345 0 0 3523.4287 3523.4287 + 10 -9.3547798 -9.3547798 0 5.7155927 1.3410774 -16.41145 0 0 3336.9891 3336.9891 + 12 -9.5342746 -9.5342746 0 5.7820671 1.2650232 -16.581365 0 0 3091.6153 3091.6153 + 14 -9.753773 -9.753773 0 5.8743943 1.1639 -16.792067 0 0 2711.1247 2711.1247 + 16 -10.097143 -10.097143 0 6.0386279 0.98467639 -17.120448 0 0 1912.0559 1912.0559 + 18 -10.206415 -10.206415 0 6.0972556 0.92111471 -17.224785 0 0 1604.9272 1604.9272 + 20 -10.28471 -10.28471 0 6.1543746 0.86786676 -17.306951 0 0 1325.3681 1325.3681 + 22 -10.343227 -10.343227 0 6.2122367 0.82042286 -17.375887 0 0 1062.6534 1062.6534 + 24 -10.386164 -10.386164 0 6.2699963 0.77763016 -17.43379 0 0 820.84479 820.84479 + 26 -10.416263 -10.416263 0 6.3255676 0.73934069 -17.481171 0 0 608.7375 608.7375 + 28 -10.436521 -10.436521 0 6.3761026 0.70612619 -17.51875 0 0 434.68899 434.68899 + 30 -10.450247 -10.450247 0 6.4147546 0.68147364 -17.546475 0 0 302.62232 302.62232 + 32 -10.456683 -10.456683 0 6.416721 0.67361461 -17.547019 0 0 223.07929 223.07929 + 34 -10.458069 -10.458069 0 6.3974543 0.66990042 -17.525424 0 0 164.78914 164.78914 + 36 -10.458558 -10.458558 0 6.3763802 0.66472241 -17.49966 0 0 100.618 100.618 + 38 -10.459231 -10.459231 0 6.3293189 0.66038284 -17.448933 0 0 -3.1075375 -3.1075375 + 40 -10.459346 -10.459346 0 6.3132377 0.65807627 -17.43066 0 0 -29.981737 -29.981737 + 42 -10.459366 -10.459366 0 6.3179452 0.65719131 -17.434503 0 0 -45.500522 -45.500522 + 44 -10.459413 -10.459413 0 6.2985544 0.66239121 -17.420359 0 0 14.638842 14.638842 + 46 -10.459499 -10.459499 0 6.3129457 0.65696218 -17.429407 0 0 -46.926115 -46.926115 + 48 -10.459522 -10.459522 0 6.3120038 0.65909539 -17.430621 0 0 -27.058486 -27.058486 + 50 -10.459532 -10.459532 0 6.3113769 0.65958039 -17.430489 0 0 -16.067028 -16.067028 + 52 -10.459536 -10.459536 0 6.3181474 0.65939215 -17.437076 0 0 -15.311525 -15.311525 + 54 -10.459539 -10.459539 0 6.3204818 0.66055005 -17.440571 0 0 -0.1004938 -0.1004938 + 56 -10.459539 -10.459539 0 6.320264 0.6605463 -17.440349 0 0 -0.12138436 -0.12138436 + 58 -10.459539 -10.459539 0 6.3204128 0.66045741 -17.440409 0 0 -1.2175176 -1.2175176 + 60 -10.459539 -10.459539 0 6.3201688 0.66048114 -17.440189 0 0 -0.80979946 -0.80979946 + 62 -10.459539 -10.459539 0 6.3201369 0.6605348 -17.440211 0 0 -0.85945162 -0.85945162 + 64 -10.459539 -10.459539 0 6.3201036 0.66047761 -17.44012 0 0 -0.95534903 -0.95534903 + 66 -10.459539 -10.459539 0 6.3201475 0.66049137 -17.440178 0 0 -0.89220297 -0.89220297 + 68 -10.459539 -10.459539 0 6.3201605 0.6605388 -17.440238 0 0 -0.44631358 -0.44631358 + 70 -10.459539 -10.459539 0 6.3202978 0.66049413 -17.440331 0 0 -0.72919322 -0.72919322 + 72 -10.459539 -10.459539 0 6.3202928 0.66056005 -17.440392 0 0 -0.049401694 -0.049401694 + 74 -10.459539 -10.459539 0 6.3204368 0.66055883 -17.440535 0 0 -0.025056381 -0.025056381 + 76 -10.459539 -10.459539 0 6.3204403 0.66054902 -17.440528 0 0 -0.010774653 -0.010774653 + 78 -10.459539 -10.459539 0 6.3203876 0.66056716 -17.440494 0 0 0.087250755 0.087250755 + 80 -10.459539 -10.459539 0 6.3203944 0.66054525 -17.440479 0 0 -0.13822694 -0.13822694 + 82 -10.459539 -10.459539 0 6.3203511 0.66055332 -17.440443 0 0 -0.043784806 -0.043784806 + 84 -10.459539 -10.459539 0 6.32037 0.66054937 -17.440458 0 0 -0.10833935 -0.10833935 + 86 -10.459539 -10.459539 0 6.3203586 0.66055472 -17.440452 0 0 -0.047719128 -0.047719128 + 88 -10.459539 -10.459539 0 6.3203709 0.66055294 -17.440463 0 0 -0.055818341 -0.055818341 +Loop time of 0.00213866 on 4 procs for 88 steps with 22 atoms + +95.0% CPU use with 4 MPI tasks x 1 OpenMP threads + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -8.50109938620958 -10.4595390706543 -10.459539070672 + Force two-norm initial, final = 3.2945156 4.7997573e-06 + Force max component initial, final = 1.8019385 2.1386971e-06 + Final line search alpha, max atom move = 1 2.1386971e-06 + Iterations, force evaluations = 88 127 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.00027642 | 0.00052972 | 0.00096856 | 0.0 | 24.77 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.00035997 | 0.00081245 | 0.0010746 | 0.0 | 37.99 +Output | 0.00037064 | 0.00039193 | 0.00045231 | 0.0 | 18.33 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.0004046 | | | 18.92 + +Nlocal: 5.5 ave 7 max 3 min +Histogram: 1 0 0 0 0 0 0 2 0 1 +Nghost: 16.5 ave 19 max 15 min +Histogram: 1 0 2 0 0 0 0 0 0 1 +Neighs: 57.75 ave 109 max 29 min +Histogram: 1 1 0 1 0 0 0 0 0 1 + +Total # of neighbors = 231 +Ave neighs/atom = 10.5 +Neighbor list builds = 0 +Dangerous builds = 0 + +#undump 1 +#undump 2 + +Total wall time: 0:00:00 From a4bff8988b5ca6c8f557f137e558b4e327638d93 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 12 Aug 2024 21:55:13 -0400 Subject: [PATCH 258/499] add missing potentials via symlinks --- examples/PACKAGES/electron_stopping/AlCu.eam.alloy | 1 + examples/PACKAGES/electron_stopping/SiC.tersoff.zbl | 1 + examples/PACKAGES/electron_stopping/in.cascade_AlCu | 4 ++-- examples/PACKAGES/electron_stopping/in.cascade_SiSi | 2 +- 4 files changed, 5 insertions(+), 3 deletions(-) create mode 120000 examples/PACKAGES/electron_stopping/AlCu.eam.alloy create mode 120000 examples/PACKAGES/electron_stopping/SiC.tersoff.zbl diff --git a/examples/PACKAGES/electron_stopping/AlCu.eam.alloy b/examples/PACKAGES/electron_stopping/AlCu.eam.alloy new file mode 120000 index 0000000000..c9470b2084 --- /dev/null +++ b/examples/PACKAGES/electron_stopping/AlCu.eam.alloy @@ -0,0 +1 @@ +../../../potentials/AlCu.eam.alloy \ No newline at end of file diff --git a/examples/PACKAGES/electron_stopping/SiC.tersoff.zbl b/examples/PACKAGES/electron_stopping/SiC.tersoff.zbl new file mode 120000 index 0000000000..15740788fd --- /dev/null +++ b/examples/PACKAGES/electron_stopping/SiC.tersoff.zbl @@ -0,0 +1 @@ +../../../potentials/SiC.tersoff.zbl \ No newline at end of file diff --git a/examples/PACKAGES/electron_stopping/in.cascade_AlCu b/examples/PACKAGES/electron_stopping/in.cascade_AlCu index 26a8852f24..cdbe452aa1 100644 --- a/examples/PACKAGES/electron_stopping/in.cascade_AlCu +++ b/examples/PACKAGES/electron_stopping/in.cascade_AlCu @@ -12,8 +12,8 @@ region box block -10 10 -10 10 -10 10 create_box 2 box create_atoms 1 box -pair_style eam/alloy -pair_coeff * * ../../../../potentials/AlCu.eam.alloy Al Cu +pair_style eam/alloy +pair_coeff * * AlCu.eam.alloy Al Cu mass 1 26.982 mass 2 63.546 diff --git a/examples/PACKAGES/electron_stopping/in.cascade_SiSi b/examples/PACKAGES/electron_stopping/in.cascade_SiSi index 4596f51904..65cabb3890 100644 --- a/examples/PACKAGES/electron_stopping/in.cascade_SiSi +++ b/examples/PACKAGES/electron_stopping/in.cascade_SiSi @@ -13,7 +13,7 @@ create_box 1 box create_atoms 1 box pair_style tersoff/zbl -pair_coeff * * ../../../../potentials/SiC.tersoff.zbl Si +pair_coeff * * SiC.tersoff.zbl Si mass 1 28.0855 From 5bcfed5fcedec051350cd1b8a4fe5d29c8bb6623 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 12 Aug 2024 21:58:51 -0400 Subject: [PATCH 259/499] symlink potentials --- .../aip_water_2dm/COH.DMC.aip.water.2dm | 1 + .../interlayer/aip_water_2dm/in.gr_water | 46 +++++++++---------- .../interlayer/aip_water_2dm/in.gr_water.opt | 46 +++++++++---------- examples/PACKAGES/pafi/Fe_mm.eam.fs | 1 + examples/PACKAGES/ti/Cu_mishin1.eam.alloy | 1 + potentials/CBNOH.aip.water.2dm | 0 6 files changed, 49 insertions(+), 46 deletions(-) create mode 120000 examples/PACKAGES/interlayer/aip_water_2dm/COH.DMC.aip.water.2dm create mode 120000 examples/PACKAGES/pafi/Fe_mm.eam.fs create mode 120000 examples/PACKAGES/ti/Cu_mishin1.eam.alloy mode change 100755 => 100644 potentials/CBNOH.aip.water.2dm diff --git a/examples/PACKAGES/interlayer/aip_water_2dm/COH.DMC.aip.water.2dm b/examples/PACKAGES/interlayer/aip_water_2dm/COH.DMC.aip.water.2dm new file mode 120000 index 0000000000..83fe1fed34 --- /dev/null +++ b/examples/PACKAGES/interlayer/aip_water_2dm/COH.DMC.aip.water.2dm @@ -0,0 +1 @@ +../../../../potentials/COH.DMC.aip.water.2dm \ No newline at end of file diff --git a/examples/PACKAGES/interlayer/aip_water_2dm/in.gr_water b/examples/PACKAGES/interlayer/aip_water_2dm/in.gr_water index 9f8e717a7e..7024a82e07 100644 --- a/examples/PACKAGES/interlayer/aip_water_2dm/in.gr_water +++ b/examples/PACKAGES/interlayer/aip_water_2dm/in.gr_water @@ -4,26 +4,26 @@ boundary p p p atom_style full processors * * 1 # domain decomposition over x and y read_data ./gra_water.data -mass 1 12.0107 # carbon mass (g/mole) +mass 1 12.0107 # carbon mass (g/mole) mass 2 15.9994 # oxygen mass (g/mole) -mass 3 1.008 # hydrogen mass (g/mole) +mass 3 1.008 # hydrogen mass (g/mole) # Separate atom groups -group gr molecule 1 -group water molecule 2 +group gr molecule 1 +group water molecule 2 ######################## Potential defition ############################## # Interlayer potential pair_style hybrid/overlay aip/water/2dm 16.0 lj/cut/tip4p/long 2 3 1 1 0.1546 10 8.5 #################################################################### pair_coeff 1 1 none pair_coeff 2 2 lj/cut/tip4p/long 8.0313e-3 3.1589 # O-O -pair_coeff 2 3 lj/cut/tip4p/long 0.0 0.0 # O-H -pair_coeff 3 3 lj/cut/tip4p/long 0.0 0.0 # H-H -pair_coeff * * aip/water/2dm COH.aip.water.2dm C Ow Hw # C-H2O +pair_coeff 2 3 lj/cut/tip4p/long 0.0 0.0 # O-H +pair_coeff 3 3 lj/cut/tip4p/long 0.0 0.0 # H-H +pair_coeff * * aip/water/2dm COH.DMC.aip.water.2dm C Ow Hw # C-H2O # bond and angle -bond_style harmonic -bond_coeff 1 0.0 0.9572 -angle_style harmonic -angle_coeff 1 0.0 104.52 +bond_style harmonic +bond_coeff 1 0.0 0.9572 +angle_style harmonic +angle_coeff 1 0.0 104.52 # define kspace calculation kspace_style pppm/tip4p 1E-5 # Neighbor update settings @@ -31,21 +31,21 @@ neighbor 2.0 bin neigh_modify every 1 delay 5 check yes page 1000000 one 100000 #################################################################### # Calculate pair energy -compute 1 all pair lj/cut/tip4p/long -compute 2 all pair aip/water/2dm -compute wt water temp -variable TIP4P equal c_1 -variable EILP equal c_2 # total interlayer energy -variable temp_wt equal c_wt +compute 1 all pair lj/cut/tip4p/long +compute 2 all pair aip/water/2dm +compute wt water temp +variable TIP4P equal c_1 +variable EILP equal c_2 # total interlayer energy +variable temp_wt equal c_wt ############# Output ############## thermo_style custom step etotal pe ke v_TIP4P v_EILP v_temp_wt thermo 100 thermo_modify lost error -fix subf gr setforce 0.0 0.0 0.0 -fix 1 water shake 0.0001 20 100 b 1 a 1 +fix subf gr setforce 0.0 0.0 0.0 +fix 1 water shake 0.0001 20 100 b 1 a 1 -timestep 1e-3 -velocity water create 300.0 12345 dist gaussian mom yes rot yes -fix 2 water nve -run 1000 +timestep 1e-3 +velocity water create 300.0 12345 dist gaussian mom yes rot yes +fix 2 water nve +run 1000 diff --git a/examples/PACKAGES/interlayer/aip_water_2dm/in.gr_water.opt b/examples/PACKAGES/interlayer/aip_water_2dm/in.gr_water.opt index 8494bfcb3e..0ec86ccd85 100644 --- a/examples/PACKAGES/interlayer/aip_water_2dm/in.gr_water.opt +++ b/examples/PACKAGES/interlayer/aip_water_2dm/in.gr_water.opt @@ -4,26 +4,26 @@ boundary p p p atom_style full processors * * 1 # domain decomposition over x and y read_data ./gra_water.data -mass 1 12.0107 # carbon mass (g/mole) +mass 1 12.0107 # carbon mass (g/mole) mass 2 15.9994 # oxygen mass (g/mole) -mass 3 1.008 # hydrogen mass (g/mole) +mass 3 1.008 # hydrogen mass (g/mole) # Separate atom groups -group gr molecule 1 -group water molecule 2 +group gr molecule 1 +group water molecule 2 ######################## Potential defition ############################## # Interlayer potential pair_style hybrid/overlay aip/water/2dm/opt 16.0 lj/cut/tip4p/long 2 3 1 1 0.1546 10 8.5 #################################################################### pair_coeff 1 1 none pair_coeff 2 2 lj/cut/tip4p/long 8.0313e-3 3.1589 # O-O -pair_coeff 2 3 lj/cut/tip4p/long 0.0 0.0 # O-H -pair_coeff 3 3 lj/cut/tip4p/long 0.0 0.0 # H-H -pair_coeff * * aip/water/2dm/opt COH.aip.water.2dm C Ow Hw # C-H2O +pair_coeff 2 3 lj/cut/tip4p/long 0.0 0.0 # O-H +pair_coeff 3 3 lj/cut/tip4p/long 0.0 0.0 # H-H +pair_coeff * * aip/water/2dm/opt COH.DMC.aip.water.2dm C Ow Hw # C-H2O # bond and angle -bond_style harmonic -bond_coeff 1 0.0 0.9572 -angle_style harmonic -angle_coeff 1 0.0 104.52 +bond_style harmonic +bond_coeff 1 0.0 0.9572 +angle_style harmonic +angle_coeff 1 0.0 104.52 # define kspace calculation kspace_style pppm/tip4p 1E-5 # Neighbor update settings @@ -31,21 +31,21 @@ neighbor 2.0 bin neigh_modify every 1 delay 5 check yes page 1000000 one 100000 #################################################################### # Calculate pair energy -compute 1 all pair lj/cut/tip4p/long -compute 2 all pair aip/water/2dm/opt -compute wt water temp -variable TIP4P equal c_1 -variable EILP equal c_2 # total interlayer energy -variable temp_wt equal c_wt +compute 1 all pair lj/cut/tip4p/long +compute 2 all pair aip/water/2dm/opt +compute wt water temp +variable TIP4P equal c_1 +variable EILP equal c_2 # total interlayer energy +variable temp_wt equal c_wt ############# Output ############## thermo_style custom step etotal pe ke v_TIP4P v_EILP v_temp_wt thermo 100 thermo_modify lost error -fix subf gr setforce 0.0 0.0 0.0 -fix 1 water shake 0.0001 20 100 b 1 a 1 +fix subf gr setforce 0.0 0.0 0.0 +fix 1 water shake 0.0001 20 100 b 1 a 1 -timestep 1e-3 -velocity water create 300.0 12345 dist gaussian mom yes rot yes -fix 2 water nve -run 1000 +timestep 1e-3 +velocity water create 300.0 12345 dist gaussian mom yes rot yes +fix 2 water nve +run 1000 diff --git a/examples/PACKAGES/pafi/Fe_mm.eam.fs b/examples/PACKAGES/pafi/Fe_mm.eam.fs new file mode 120000 index 0000000000..833ec1dfeb --- /dev/null +++ b/examples/PACKAGES/pafi/Fe_mm.eam.fs @@ -0,0 +1 @@ +../../../potentials/Fe_mm.eam.fs \ No newline at end of file diff --git a/examples/PACKAGES/ti/Cu_mishin1.eam.alloy b/examples/PACKAGES/ti/Cu_mishin1.eam.alloy new file mode 120000 index 0000000000..96df246acf --- /dev/null +++ b/examples/PACKAGES/ti/Cu_mishin1.eam.alloy @@ -0,0 +1 @@ +../../../potentials/Cu_mishin1.eam.alloy \ No newline at end of file diff --git a/potentials/CBNOH.aip.water.2dm b/potentials/CBNOH.aip.water.2dm old mode 100755 new mode 100644 From 1af5519379e3191fae0393b1841a5cc510ee2e04 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 12 Aug 2024 22:57:21 -0400 Subject: [PATCH 260/499] update -restart2info and info docs --- doc/src/Run_options.rst | 10 +++++----- doc/src/info.rst | 20 +++++++++++++------- 2 files changed, 18 insertions(+), 12 deletions(-) diff --git a/doc/src/Run_options.rst b/doc/src/Run_options.rst index 471f1e9282..53e1b661ff 100644 --- a/doc/src/Run_options.rst +++ b/doc/src/Run_options.rst @@ -527,11 +527,11 @@ restart file can be read. Note that a filename such as file.\* may need to be enclosed in quotes or the "\*" character prefixed with a backslash ("\") to avoid shell expansion of the "\*" character. -Optional keywords may follow the restartfile. Those would have to be -valid keywords for the :doc:`info command `. The most useful -ones - system, group, compute, and fix - are already applied. Appending -keywords like *coeffs* or *comm* may provide additional useful -information stored in the restart file. +Optional keywords may follow the restartfile argument. Those would +have to be valid keywords for the :doc:`info command `. The most +useful ones - system, group, computes, and fixes - are already applied. +Appending keywords like *coeffs* or *communication* may provide +additional useful information stored in the restart file. ---------- diff --git a/doc/src/info.rst b/doc/src/info.rst index b06fa4fc5d..ef0bedc6e4 100644 --- a/doc/src/info.rst +++ b/doc/src/info.rst @@ -24,15 +24,18 @@ Examples info all out log info all out append info.txt info styles all - info styles atom + info styles atom styles command Description """"""""""" Print out information about the current internal state of the running -LAMMPS process. This can be helpful when debugging or validating -complex input scripts. Several output categories are available and -one or more output category may be requested. +LAMMPS process. This can be helpful when debugging or validating complex +input scripts. Several output categories are available and one or more +output categories may be requested. All category keywords take no +arguments, only *out* and *styles* take arguments as shown below. The +keywords are cumulative, may be abbreviated, and unknown keywords are +ignored. The *out* flag controls where the output is sent. It can only be sent to one target. By default this is the screen, if it is active. The @@ -99,9 +102,12 @@ support. This lists the 3d-FFT engine, FFT precision, FFT library used by the FFT engine. If the KOKKOS package is included, the settings used for the KOKKOS package are displayed as well. -The *styles* category prints the list of styles available in the -current LAMMPS binary. It supports one of the following options -to control which category of styles is printed out: +The *styles* category prints the list of styles available in the current +LAMMPS binary. The *styles* keyword without option is the same as using +the "all" option. One of the following options may be used to control +which category of styles is printed out. To select multiple categories, +the styles keyword needs to be used multiple times with the desired +categories: * all * angle From 4ee6910d98c412ebe7edf0d1bc1947f60193a582 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 12 Aug 2024 23:48:06 -0400 Subject: [PATCH 261/499] add tests for 2NN MEAM potentials --- .../tests/atomic-pair-meam_2nn.yaml | 94 +++++++++++ .../tests/manybody-pair-meam_2nn.yaml | 158 ++++++++++++++++++ 2 files changed, 252 insertions(+) create mode 100644 unittest/force-styles/tests/atomic-pair-meam_2nn.yaml create mode 100644 unittest/force-styles/tests/manybody-pair-meam_2nn.yaml diff --git a/unittest/force-styles/tests/atomic-pair-meam_2nn.yaml b/unittest/force-styles/tests/atomic-pair-meam_2nn.yaml new file mode 100644 index 0000000000..be0544350e --- /dev/null +++ b/unittest/force-styles/tests/atomic-pair-meam_2nn.yaml @@ -0,0 +1,94 @@ +--- +lammps_version: 27 Jun 2024 +tags: slow +date_generated: Mon Aug 12 23:46:29 2024 +epsilon: 2.5e-12 +skip_tests: +prerequisites: ! | + pair meam +pre_commands: ! | + variable newton_pair delete + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" +post_commands: ! "" +input_file: in.metal +pair_style: meam +pair_coeff: ! | + * * library_2nn.meam Mo Co Ni V Fe Al Cr MoCoNiVFeAlCr_2nn.meam Al Fe +extract: ! | + scale 2 +natoms: 32 +init_vdwl: -107.8522149524573 +init_coul: 0 +init_stress: ! |2- + 1.2463236806083357e+02 1.1490760469914052e+02 1.1210986693967126e+02 4.5246703121600254e+00 1.5804990408656899e-01 -1.0693137368246819e+00 +init_forces: ! |2 + 1 1.2075570172666517e+00 2.5197974317501539e+00 -1.1088011670080028e-01 + 2 -3.3640367719428432e-01 -1.3590821195539500e+00 1.1852344345133097e+00 + 3 -6.2806484546469510e-01 3.5552480351430327e+00 -8.6421390688238175e-01 + 4 4.7711098978942779e-01 -3.4532546721455060e-02 -1.0749843970666426e+00 + 5 4.3030664720301770e-01 5.1385242342775950e+00 8.2781327426872553e-01 + 6 1.3194251358883464e+00 1.8639650645916612e+00 -5.6832606883092055e-03 + 7 -2.3101654115192791e+00 2.5604433342094270e+00 -7.2965336827545177e-02 + 8 -1.8813107076039852e+00 -1.2147517281060345e+00 9.1262468920677720e-01 + 9 -9.2706604883232924e-01 -2.1158693513637439e+00 -1.3343286591119883e+00 + 10 -1.2821535869049376e+00 -3.0144489221384694e+00 -3.5351352564615675e+00 + 11 -1.1335834282333026e+00 -3.5120338530097337e+00 2.0722646325441860e+00 + 12 6.4102096458389779e-01 -3.1447615079722784e+00 2.8312043748924653e-01 + 13 4.8280521904552287e-01 4.1076155220214972e-01 -9.1798823388030248e-01 + 14 5.2653610661583794e-01 -6.2290703152681082e-01 1.7010115724137842e+00 + 15 -7.3641720930753107e-01 5.2449888785562826e-01 -5.7457875359317656e-01 + 16 4.8060957088965059e+00 -2.9601876033250800e+00 1.1513035413632531e+00 + 17 1.5694265313688991e+00 3.9656667881189716e+00 8.0446307564172925e-01 + 18 -3.3186946470767591e+00 -8.6416688843237033e-01 -1.6953623479817574e+00 + 19 -3.1787673821310061e+00 -1.7128622766062167e+00 7.7068620510115116e-01 + 20 4.1206254122568498e-01 5.5320100762335822e-01 -1.0482557707854925e+00 + 21 3.6799553509965177e+00 3.0633923824191367e+00 8.3540419264329346e-01 + 22 1.5509924103292916e-01 -1.5860895423323973e+00 -5.2078426108068854e-01 + 23 1.6690346472590076e+00 3.0244758709213864e+00 -2.6993164884520335e+00 + 24 2.7830638197025031e+00 2.1704432957797124e+00 1.5951786296349422e+00 + 25 1.1508577091031484e+00 1.5739606526872121e-01 -9.6724308968747430e-01 + 26 -2.4314196195337345e+00 -3.4972804822539008e+00 3.8662445702731656e+00 + 27 4.5531493691138225e-01 -1.5956356316240030e+00 -7.4218682495610788e-01 + 28 4.4529948322420981e-01 1.2688271559426214e+00 1.6734044826622807e+00 + 29 1.2911541277019456e+00 2.3661170344126576e+00 2.8686172020066049e-02 + 30 -9.9889060576019295e-01 -4.6769358116081083e-01 -1.7331648652075726e+00 + 31 -5.8657575753077518e-01 -3.0113072080749070e+00 1.5141156316363609e+00 + 32 -3.7526132507226246e+00 -2.4291478663140555e+00 -1.3244839720484307e+00 +run_vdwl: -107.86391929010357 +run_coul: 0 +run_stress: ! 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| + pair meam +pre_commands: ! | + variable newton_pair delete + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" +post_commands: ! "" +input_file: in.manybody +pair_style: meam +pair_coeff: ! | + * * library_2nn.meam Mo Co Ni V Fe Al Cr MoCoNiVFeAlCr_2nn.meam Mo Co Ni V Fe Al Al Cr +extract: ! | + scale 2 +natoms: 64 +init_vdwl: -171.6598108945207 +init_coul: 0 +init_stress: ! |2- + 1.5000244906093522e+02 1.4784843433112908e+02 1.8878670411728504e+02 -8.0067412186590516e+01 4.9436569287006911e+01 -6.3087814983498935e+00 +init_forces: ! |2 + 1 -7.1478062494427608e+00 8.9470631373989686e+00 1.2867076958451909e+01 + 2 -2.4212649493151468e+00 -9.6728792684791065e-01 -3.3304329963633963e+00 + 3 6.4848908706964559e-01 -3.0922904703144066e-01 -1.2907971225248811e+00 + 4 -5.6196991461628514e+00 7.1359699271239716e+00 9.0972001100265203e+00 + 5 -1.6195236884746755e-01 3.9199449957842525e-02 -6.2883860122844171e-01 + 6 -1.5805790911218078e+00 4.4492239034421193e+00 -2.0398891620744237e+00 + 7 -3.8798221590432125e-01 -1.6545871333896967e+00 9.0324680518469669e-01 + 8 7.9363816055289904e-01 6.1824005482731988e-02 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From 17ea8d6381f1197c4e0f5e1b487e5c432154e52c Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 12 Aug 2024 23:52:41 -0400 Subject: [PATCH 262/499] update comment --- src/lammps.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/lammps.cpp b/src/lammps.cpp index 22de6cb41c..d3b01dd328 100644 --- a/src/lammps.cpp +++ b/src/lammps.cpp @@ -438,7 +438,7 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator) : restartfile = arg[iarg+1]; inflag = -1; // skip inflag check iarg += 2; - // delimit args for the write_data command + // delimit args for the info command wfirst = iarg; while (iarg < narg && arg[iarg][0] != '-') iarg++; wlast = iarg; From a5fe6543a76f46f656f48953e00cd198d9c364b1 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 13 Aug 2024 00:15:35 -0400 Subject: [PATCH 263/499] check for errors of the geturl command and abort with message --- tools/lammps-gui/lammpsgui.cpp | 14 ++++++++++++-- 1 file changed, 12 insertions(+), 2 deletions(-) diff --git a/tools/lammps-gui/lammpsgui.cpp b/tools/lammps-gui/lammpsgui.cpp index 7be4add638..634b5d6a9a 100644 --- a/tools/lammps-gui/lammpsgui.cpp +++ b/tools/lammps-gui/lammpsgui.cpp @@ -1995,8 +1995,18 @@ void LammpsGui::setup_tutorial(int tutno, const QString &dir, bool purgedir, boo lammps.command("clear"); lammps.command(QString("shell cd " + dir).toStdString().c_str()); - // read and process manifest + // download and process manifest for selected tutorial + // must check for error after download, e.g. when there is no network. + lammps.command(geturl.arg(tutno).arg(".manifest").toStdString().c_str()); + if (lammps.has_error()) { + constexpr int BUFLEN = 1024; + char errorbuf[BUFLEN]; + lammps.get_last_error_message(errorbuf, BUFLEN); + QMessageBox::critical(this, "LAMMPS-GUI download error", QString(errorbuf)); + return; + } + QFile manifest(".manifest"); QString line, first; if (manifest.open(QIODevice::ReadOnly)) { @@ -2021,7 +2031,7 @@ void LammpsGui::setup_tutorial(int tutno, const QString &dir, bool purgedir, boo manifest.close(); manifest.remove(); } - open_file(first); + if (!first.isEmpty()) open_file(first); } Tutorial1Wizard::Tutorial1Wizard(QWidget *parent) : QWizard(parent) From 8111697882e1835e7b88ef0c1619e6b48c1cf3e5 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 13 Aug 2024 01:08:57 -0400 Subject: [PATCH 264/499] relax epsilong to accommodate MSVC++ --- unittest/force-styles/tests/atomic-pair-meam_2nn.yaml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/unittest/force-styles/tests/atomic-pair-meam_2nn.yaml b/unittest/force-styles/tests/atomic-pair-meam_2nn.yaml index be0544350e..0fd77d67ba 100644 --- a/unittest/force-styles/tests/atomic-pair-meam_2nn.yaml +++ b/unittest/force-styles/tests/atomic-pair-meam_2nn.yaml @@ -2,7 +2,7 @@ lammps_version: 27 Jun 2024 tags: slow date_generated: Mon Aug 12 23:46:29 2024 -epsilon: 2.5e-12 +epsilon: 7.5e-12 skip_tests: prerequisites: ! | pair meam From 206302a8e1b84a1373a96cb237178599573216f6 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 13 Aug 2024 03:21:32 -0400 Subject: [PATCH 265/499] more consistent font selections by avoiding QApplication --- tools/lammps-gui/lammpsgui.cpp | 40 +++++++++++++++++++++++++------- tools/lammps-gui/lammpsgui.h | 2 ++ tools/lammps-gui/preferences.cpp | 20 +++++++++++----- 3 files changed, 48 insertions(+), 14 deletions(-) diff --git a/tools/lammps-gui/lammpsgui.cpp b/tools/lammps-gui/lammpsgui.cpp index 634b5d6a9a..066e3e7926 100644 --- a/tools/lammps-gui/lammpsgui.cpp +++ b/tools/lammps-gui/lammpsgui.cpp @@ -168,17 +168,20 @@ LammpsGui::LammpsGui(QWidget *parent, const char *filename) : setWindowIcon(QIcon(":/icons/lammps-icon-128x128.png")); - QFont all_font("Arial", -1); + QFont all_font; + all_font.fromString(settings.value("allfont", QFont("Arial", -1).toString()).toString()); all_font.setStyleHint(QFont::SansSerif, QFont::PreferOutline); - all_font.fromString(settings.value("allfont", all_font.toString()).toString()); settings.setValue("allfont", all_font.toString()); - QApplication::setFont(all_font); + setFont(all_font); - QFont text_font("Monospace", -1); + QFont text_font; + text_font.fromString(settings.value("textfont", QFont("Monospace", -1).toString()).toString()); text_font.setStyleHint(QFont::Monospace, QFont::PreferOutline); - text_font.fromString(settings.value("textfont", text_font.toString()).toString()); + text_font.setFixedPitch(true); + settings.setValue("textfont", text_font.toString()); ui->textEdit->setFont(text_font); + ui->textEdit->document()->setDefaultFont(text_font); ui->textEdit->setMinimumSize(600, 400); varwindow = new QLabel(QString()); @@ -820,6 +823,7 @@ void LammpsGui::inspect_file(const QString &fileName) QFile(infodata).remove(); auto *inspect_image = new ImageViewer( fileName, &lammps, QString("LAMMPS-GUI: Image for %1").arg(shortName)); + inspect_image->setFont(font()); inspect_image->show(); ilist->image = inspect_image; } @@ -1415,6 +1419,21 @@ void LammpsGui::autoSave() if (autosave) write_file(fileName); } +void LammpsGui::setFont(const QFont &newfont) +{ + QMainWindow::setFont(newfont); + if (ui) { + ui->textEdit->setFont(newfont); + ui->menubar->setFont(newfont); + ui->menuFile->setFont(newfont); + ui->menuEdit->setFont(newfont); + ui->menu_Run->setFont(newfont); + ui->menu_Tutorial->setFont(newfont); + ui->menuAbout->setFont(newfont); + ui->menu_View->setFont(newfont); + } +} + void LammpsGui::about() { std::string version = "This is LAMMPS-GUI version " LAMMPS_GUI_VERSION; @@ -1457,9 +1476,9 @@ void LammpsGui::about() msg.setInformativeText(info.c_str()); msg.setIconPixmap(QPixmap(":/icons/lammps-icon-128x128.png").scaled(64, 64)); msg.setStandardButtons(QMessageBox::Close); - QFont font; - font.setPointSizeF(font.pointSizeF() * 0.75); - msg.setFont(font); + QFont myfont(font()); + myfont.setPointSize(myfont.pointSizeF() * 0.8); + msg.setFont(myfont); auto *minwidth = new QSpacerItem(700, 0, QSizePolicy::Minimum, QSizePolicy::Expanding); auto *layout = (QGridLayout *)msg.layout(); @@ -1521,6 +1540,7 @@ void LammpsGui::help() "LAMMPS-GUI in parallel with MPI.

"); msg.setIconPixmap(QPixmap(":/icons/lammps-icon-128x128.png").scaled(64, 64)); msg.setStandardButtons(QMessageBox::Close); + msg.setFont(font()); msg.exec(); } @@ -1539,6 +1559,7 @@ void LammpsGui::start_tutorial1() { if (wizard) delete wizard; wizard = new Tutorial1Wizard; + wizard->setFont(font()); wizard->addPage(tutorial1_intro()); wizard->addPage(tutorial1_info()); wizard->addPage(tutorial1_directory()); @@ -1835,6 +1856,7 @@ void LammpsGui::edit_variables() { QList> newvars = variables; SetVariables vars(newvars); + vars.setFont(font()); if (vars.exec() == QDialog::Accepted) { variables = newvars; if (lammps.is_running()) { @@ -1856,6 +1878,8 @@ void LammpsGui::preferences() bool oldcite = settings.value("cite", false).toBool(); Preferences prefs(&lammps); + prefs.setFont(font()); + prefs.setObjectName("preferences"); if (prefs.exec() == QDialog::Accepted) { // must delete LAMMPS instance after preferences have changed that require // using different command line flags when creating the LAMMPS instance like diff --git a/tools/lammps-gui/lammpsgui.h b/tools/lammps-gui/lammpsgui.h index ce89d23998..0cf6677149 100644 --- a/tools/lammps-gui/lammpsgui.h +++ b/tools/lammps-gui/lammpsgui.h @@ -35,6 +35,7 @@ // forward declarations +class QFont; class QLabel; class QPlainTextEdit; class QProgressBar; @@ -82,6 +83,7 @@ protected: void run_done(); void setDocver(); void autoSave(); + void setFont(const QFont &newfont); QWizardPage *tutorial1_intro(); QWizardPage *tutorial1_info(); QWizardPage *tutorial1_directory(); diff --git a/tools/lammps-gui/preferences.cpp b/tools/lammps-gui/preferences.cpp index 66a82263cc..2e1847c534 100644 --- a/tools/lammps-gui/preferences.cpp +++ b/tools/lammps-gui/preferences.cpp @@ -295,16 +295,24 @@ void GeneralTab::updatefonts(const QFont &all, const QFont &text) for (QWidget *widget : QApplication::topLevelWidgets()) if (widget->objectName() == "LammpsGui") main = dynamic_cast(widget); - QApplication::setFont(all); - if (main) main->ui->textEdit->document()->setDefaultFont(text); + if (main) { + main->setFont(all); + main->ui->textEdit->document()->setDefaultFont(text); + if (main->wizard) main->wizard->setFont(all); + } + + Preferences *prefs = nullptr; + for (QWidget *widget : QApplication::topLevelWidgets()) + if (widget->objectName() == "preferences") prefs = dynamic_cast(widget); + if (prefs) prefs->setFont(all); } void GeneralTab::newallfont() { QSettings settings; QFont all, text; - all.fromString(settings.value("allfont", "").toString()); - text.fromString(settings.value("textfont", "").toString()); + all.fromString(settings.value("allfont", QFont("Arial", -1).toString()).toString()); + text.fromString(settings.value("textfont", QFont("Monospace", -1).toString()).toString()); bool ok = false; QFont font = QFontDialog::getFont(&ok, all, this, QString("Select Default Font")); @@ -317,8 +325,8 @@ void GeneralTab::newtextfont() { QSettings settings; QFont all, text; - all.fromString(settings.value("allfont", "").toString()); - text.fromString(settings.value("textfont", "").toString()); + all.fromString(settings.value("allfont", QFont("Arial", -1).toString()).toString()); + text.fromString(settings.value("textfont", QFont("Monospace", -1).toString()).toString()); bool ok = false; QFont font = QFontDialog::getFont(&ok, text, this, QString("Select Text Font")); From bb2c8d8da02591d7f80e74f769ba1898f581c5ae Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 13 Aug 2024 03:42:41 -0400 Subject: [PATCH 266/499] propagate font choices --- tools/lammps-gui/lammpsgui.cpp | 4 ++++ 1 file changed, 4 insertions(+) diff --git a/tools/lammps-gui/lammpsgui.cpp b/tools/lammps-gui/lammpsgui.cpp index 066e3e7926..d39e569e3a 100644 --- a/tools/lammps-gui/lammpsgui.cpp +++ b/tools/lammps-gui/lammpsgui.cpp @@ -633,6 +633,7 @@ void LammpsGui::open_file(const QString &fileName) msg.setInformativeText("Do you want to save the file before opening a new file?"); msg.setIcon(QMessageBox::Question); msg.setStandardButtons(QMessageBox::Yes | QMessageBox::No | QMessageBox::Cancel); + msg.setFont(font()); int rv = msg.exec(); switch (rv) { case QMessageBox::Yes: @@ -766,6 +767,7 @@ void LammpsGui::inspect_file(const QString &fileName) msg.setStandardButtons(QMessageBox::Yes | QMessageBox::No); msg.setDefaultButton(QMessageBox::No); msg.setEscapeButton(QMessageBox::No); + msg.setFont(font()); int rv = msg.exec(); switch (rv) { case QMessageBox::No: @@ -892,6 +894,7 @@ void LammpsGui::quit() msg.setInformativeText("Do you want to save the file before exiting?"); msg.setIcon(QMessageBox::Question); msg.setStandardButtons(QMessageBox::Yes | QMessageBox::No | QMessageBox::Cancel); + msg.setFont(font()); int rv = msg.exec(); switch (rv) { case QMessageBox::Yes: @@ -1183,6 +1186,7 @@ void LammpsGui::do_run(bool use_buffer) msg.setInformativeText("Do you want to save the buffer before running LAMMPS?"); msg.setIcon(QMessageBox::Question); msg.setStandardButtons(QMessageBox::Yes | QMessageBox::Cancel); + msg.setFont(font()); int rv = msg.exec(); switch (rv) { case QMessageBox::Yes: From bd2e1098cef6ccd96c96698b19dbacab6de97d8e Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 13 Aug 2024 03:44:30 -0400 Subject: [PATCH 267/499] avoid tiny memory leak --- src/COLVARS/fix_colvars.cpp | 1 + 1 file changed, 1 insertion(+) diff --git a/src/COLVARS/fix_colvars.cpp b/src/COLVARS/fix_colvars.cpp index 99112d7533..538d7ac321 100644 --- a/src/COLVARS/fix_colvars.cpp +++ b/src/COLVARS/fix_colvars.cpp @@ -230,6 +230,7 @@ FixColvars::~FixColvars() delete[] out_name; delete[] tfix_name; memory->sfree(comm_buf); + memory->sfree(script_args[0]); if (proxy) { delete proxy; From 164419bc1f0b34fcece9c6c165b6c6b51bba2117 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 13 Aug 2024 03:47:51 -0400 Subject: [PATCH 268/499] cosmetic --- src/COLVARS/fix_colvars.cpp | 17 +++++++---------- 1 file changed, 7 insertions(+), 10 deletions(-) diff --git a/src/COLVARS/fix_colvars.cpp b/src/COLVARS/fix_colvars.cpp index 538d7ac321..6e52000e12 100644 --- a/src/COLVARS/fix_colvars.cpp +++ b/src/COLVARS/fix_colvars.cpp @@ -48,20 +48,18 @@ #include "colvarmodule.h" #include "colvarproxy.h" #include "colvarproxy_lammps.h" -#include "colvarscript.h" #include "colvars_memstream.h" - +#include "colvarscript.h" /* struct for packed data communication of coordinates and forces. */ struct LAMMPS_NS::commdata { - int tag,type; - double x,y,z,m,q; + int tag, type; + double x, y, z, m, q; }; -inline std::ostream & operator<< (std::ostream &out, const LAMMPS_NS::commdata &cd) +inline std::ostream &operator<<(std::ostream &out, const LAMMPS_NS::commdata &cd) { - out << " (" << cd.tag << "/" << cd.type << ": " - << cd.x << ", " << cd.y << ", " << cd.z << ") "; + out << " (" << cd.tag << "/" << cd.type << ": " << cd.x << ", " << cd.y << ", " << cd.z << ") "; return out; } @@ -72,7 +70,7 @@ using namespace FixConst; using namespace IntHash_NS; // initialize static class members -int FixColvars::instances=0; +int FixColvars::instances = 0; /*************************************************************** create class and parse arguments in LAMMPS script. Syntax: @@ -303,8 +301,7 @@ void FixColvars::set_thermostat_temperature() error->one(FLERR, "Could not find thermostat fix ID {}", tfix_name); } int tmp = 0; - double *tt = reinterpret_cast(tstat_fix->extract("t_target", - tmp)); + double *tt = reinterpret_cast(tstat_fix->extract("t_target", tmp)); if (tt) { t_target = *tt; } else { From 0d968374b8a28c748e9fe49a0c4c4d23c0a8b94d Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 13 Aug 2024 06:39:47 -0400 Subject: [PATCH 269/499] small cleanup --- src/COLVARS/fix_colvars.cpp | 20 +++++--------------- 1 file changed, 5 insertions(+), 15 deletions(-) diff --git a/src/COLVARS/fix_colvars.cpp b/src/COLVARS/fix_colvars.cpp index 6e52000e12..412720aea5 100644 --- a/src/COLVARS/fix_colvars.cpp +++ b/src/COLVARS/fix_colvars.cpp @@ -42,9 +42,6 @@ #include "universe.h" #include "update.h" -#include -#include - #include "colvarmodule.h" #include "colvarproxy.h" #include "colvarproxy_lammps.h" @@ -57,12 +54,6 @@ struct LAMMPS_NS::commdata { double x, y, z, m, q; }; -inline std::ostream &operator<<(std::ostream &out, const LAMMPS_NS::commdata &cd) -{ - out << " (" << cd.tag << "/" << cd.type << ": " << cd.x << ", " << cd.y << ", " << cd.z << ") "; - return out; -} - /***************************************************************/ using namespace LAMMPS_NS; @@ -130,7 +121,7 @@ FixColvars::FixColvars(LAMMPS *lmp, int narg, char **arg) : force_buf = nullptr; idmap = nullptr; - script_args[0] = reinterpret_cast(strdup("fix_modify")); + script_args[0] = reinterpret_cast(utils::strdup("fix_modify")); parse_fix_arguments(narg, arg, true); @@ -227,12 +218,11 @@ FixColvars::~FixColvars() delete[] inp_name; delete[] out_name; delete[] tfix_name; - memory->sfree(comm_buf); - memory->sfree(script_args[0]); + delete[] script_args[0]; - if (proxy) { - delete proxy; - } + memory->sfree(comm_buf); + + if (proxy) delete proxy; if (idmap) { inthash_destroy(idmap); From 063e6bcdc8647430e74efb4b32c83bb3dbc04d3b Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 13 Aug 2024 11:06:04 -0400 Subject: [PATCH 270/499] small tweaks --- doc/src/Run_options.rst | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/doc/src/Run_options.rst b/doc/src/Run_options.rst index 53e1b661ff..ff466d3b8a 100644 --- a/doc/src/Run_options.rst +++ b/doc/src/Run_options.rst @@ -517,7 +517,7 @@ run: .. code-block:: LAMMPS read_restart restartfile - info system group compute fix + info system group computes fixes The specified restartfile name may contain the wild-card character "\*". The restartfile name may also contain the wild-card character "%". The @@ -527,9 +527,9 @@ restart file can be read. Note that a filename such as file.\* may need to be enclosed in quotes or the "\*" character prefixed with a backslash ("\") to avoid shell expansion of the "\*" character. -Optional keywords may follow the restartfile argument. Those would -have to be valid keywords for the :doc:`info command `. The most -useful ones - system, group, computes, and fixes - are already applied. +Optional keywords may follow the restartfile argument. These must be +valid keywords for the :doc:`info command `. The most useful +ones - *system*, *group*, *computes*, and *fixes* - are already applied. Appending keywords like *coeffs* or *communication* may provide additional useful information stored in the restart file. From 6dad7f7396aa2689a4f9d4656040d058afd6ac1a Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 13 Aug 2024 11:09:14 -0400 Subject: [PATCH 271/499] forgot to flag development version. --- src/version.h | 1 + 1 file changed, 1 insertion(+) diff --git a/src/version.h b/src/version.h index eb26209afb..af7e87b61f 100644 --- a/src/version.h +++ b/src/version.h @@ -1 +1,2 @@ #define LAMMPS_VERSION "27 Jun 2024" +#define LAMMPS_UPDATE "Development" From b459f33f5e7873ea02b5a8cc7cd106c221513b02 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 13 Aug 2024 11:27:16 -0400 Subject: [PATCH 272/499] avoid off-by-on overflow --- src/COLVARS/fix_colvars.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/COLVARS/fix_colvars.cpp b/src/COLVARS/fix_colvars.cpp index 412720aea5..ecfec3e46c 100644 --- a/src/COLVARS/fix_colvars.cpp +++ b/src/COLVARS/fix_colvars.cpp @@ -364,7 +364,7 @@ void FixColvars::init_taglist() int FixColvars::modify_param(int narg, char **arg) { - if (narg > 100) { + if (narg >= 100) { error->one(FLERR, "Too many arguments for fix_modify command"); return 2; } From dd148557b5ca5bc7a0dab408b32274f6fa731c74 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 13 Aug 2024 11:31:08 -0400 Subject: [PATCH 273/499] enforce initialization --- src/COLVARS/colvarproxy_lammps.cpp | 2 ++ 1 file changed, 2 insertions(+) diff --git a/src/COLVARS/colvarproxy_lammps.cpp b/src/COLVARS/colvarproxy_lammps.cpp index c3afa92ce9..a2073a1d35 100644 --- a/src/COLVARS/colvarproxy_lammps.cpp +++ b/src/COLVARS/colvarproxy_lammps.cpp @@ -35,8 +35,10 @@ colvarproxy_lammps::colvarproxy_lammps(LAMMPS_NS::LAMMPS *lmp) : _lmp(lmp), _ra inter_me = 0; inter_num = 1; + bias_energy = 0.0; engine_ready_ = false; + inter_comm = MPI_COMM_NULL; } /* ---------------------------------------------------------------------- */ From b479cf6c684c5e6970c15634ec64939696589a6c Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 13 Aug 2024 11:38:22 -0400 Subject: [PATCH 274/499] use old fashioned way to signal we want to ignore the return value --- src/EXTRA-COMMAND/geturl.cpp | 16 ++++++++-------- 1 file changed, 8 insertions(+), 8 deletions(-) diff --git a/src/EXTRA-COMMAND/geturl.cpp b/src/EXTRA-COMMAND/geturl.cpp index 106abb19d4..64cf622984 100644 --- a/src/EXTRA-COMMAND/geturl.cpp +++ b/src/EXTRA-COMMAND/geturl.cpp @@ -92,17 +92,17 @@ void GetURL::command(int narg, char **arg) curl_global_init(CURL_GLOBAL_DEFAULT); curl = curl_easy_init(); if (curl) { - curl_easy_setopt(curl, CURLOPT_URL, url.c_str()); - curl_easy_setopt(curl, CURLOPT_WRITEDATA, (void *) out); - curl_easy_setopt(curl, CURLOPT_FILETIME, 1L); - curl_easy_setopt(curl, CURLOPT_FAILONERROR, 1L); + (void) curl_easy_setopt(curl, CURLOPT_URL, url.c_str()); + (void) curl_easy_setopt(curl, CURLOPT_WRITEDATA, (void *) out); + (void) curl_easy_setopt(curl, CURLOPT_FILETIME, 1L); + (void) curl_easy_setopt(curl, CURLOPT_FAILONERROR, 1L); if (verbose && screen) { - curl_easy_setopt(curl, CURLOPT_VERBOSE, 1L); - curl_easy_setopt(curl, CURLOPT_STDERR, (void *) screen); + (void) curl_easy_setopt(curl, CURLOPT_VERBOSE, 1L); + (void) curl_easy_setopt(curl, CURLOPT_STDERR, (void *) screen); } if (!verify) { - curl_easy_setopt(curl, CURLOPT_SSL_VERIFYPEER, 0L); - curl_easy_setopt(curl, CURLOPT_SSL_VERIFYHOST, 0L); + (void) curl_easy_setopt(curl, CURLOPT_SSL_VERIFYPEER, 0L); + (void) curl_easy_setopt(curl, CURLOPT_SSL_VERIFYHOST, 0L); } auto res = curl_easy_perform(curl); if (res != CURLE_OK) { From 700a22b7cd9ace8ad190d35679abc5179405540e Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Tue, 13 Aug 2024 11:03:35 -0500 Subject: [PATCH 275/499] Cleaned up and added check for "Total wall time" in the output --- tools/regression-tests/run_tests.py | 85 ++++++++++++++++++----------- 1 file changed, 52 insertions(+), 33 deletions(-) diff --git a/tools/regression-tests/run_tests.py b/tools/regression-tests/run_tests.py index 358876d7af..0a70c028ca 100644 --- a/tools/regression-tests/run_tests.py +++ b/tools/regression-tests/run_tests.py @@ -1,6 +1,6 @@ #!/usr/bin/env python3 ''' -UPDATE: July 26, 2024: +UPDATE: August 13, 2024: Launching the LAMMPS binary under testing using a configuration defined in a yaml file (e.g. config.yaml). Comparing the output thermo with that in the existing log file (with the same nprocs) + data in the log files are extracted and converted into yaml data structure @@ -19,7 +19,7 @@ With the current features, users can: Limitations: - input scripts use thermo style multi (e.g., examples/peptide) do not work with the expected thermo output format - - input scripts that require partition runs (e.g. examples/neb) need a separate config file, e.g. "args: --partition 3x1" + - input scripts that require partition runs (e.g. examples/neb) need a separate config file, e.g. args: "--partition 3x1" - testing accelerator packages (GPU, INTEL, KOKKOS, OPENMP) need separate config files, "args: -sf omp -pk omp 4" TODO: @@ -60,16 +60,15 @@ Example usage: of run_tests.py simultaneously. ''' -import os +from argparse import ArgumentParser import datetime import fnmatch +import logging +import os import re import subprocess -from argparse import ArgumentParser +#from multiprocessing import Pool -from multiprocessing import Pool - -import logging # need "pip install numpy pyyaml" import numpy as np import yaml @@ -82,6 +81,9 @@ try: except ImportError: from yaml import SafeLoader as Loader +''' + data structure to store the test result +''' class TestResult: def __init__(self, name, output=None, time=None, checks=0, status=None): self.name = name @@ -105,22 +107,6 @@ class TestResult: stat : a dictionary that lists the number of passed, skipped, failed tests progress_file: yaml file that stores the tested input script and status last_progress: the dictionary that shows the status of the last tests - - NOTE: - To map a function to individual workers: - - def func(input1, input2, output_buf): - # do smth - return result - - # args is a list of num_workers tuples, each tuple contains the arguments passed to the function executed by a worker - args = [] - for i in range(num_workers): - args.append((input1, input2, output_buf)) - - with Pool(num_workers) as pool: - results = pool.starmap(func, args) - ''' def iterate(lmp_binary, input_folder, input_list, config, results, progress_file, last_progress=None, output_buf=None): @@ -284,11 +270,13 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file # check if the output contains ERROR if "ERROR" in output: - cmd_str = "grep ERROR log.lammps" - p = subprocess.run(cmd_str, shell=True, text=True, capture_output=True) - error_line = p.stdout.split('\n')[0] + error_line = "" + for line in output: + if "ERROR" in line: + error_line = line + break logger.info(f" The run terminated with {input_test} gives the following output:") - logger.info(f" {error_line}") + logger.info(f" {error_line}") if "Unrecognized" in output: result.status = "error, unrecognized command, package not installed" elif "Unknown" in output: @@ -309,6 +297,17 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file continue # if there is no ERROR in the output, then there is something irregular in the run + if "Total wall time" not in output: + logger.info(f" ERROR: no Total wall time in the output.\n") + logger.info(f"\n{input_test}:") + logger.info(f"\n Output:\n{output}") + logger.info(f"\n Error:\n{error}") + progress.write(f"{input}: {{ folder: {input_folder}, status: \"error, no Total wall time in the output.\" }}\n") + progress.close() + num_error = num_error + 1 + test_id = test_id + 1 + continue + if "Step" not in output or "Loop" not in output: logger.info(f" ERROR: no Step nor Loop in the output.\n") logger.info(f"\n{input_test}:") @@ -332,11 +331,11 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file test_id = test_id + 1 continue else: - # save a copy of the log file + # save a copy of the log file for further inspection cmd_str = f"cp log.lammps log.{basename}.{nprocs}" p = subprocess.run(cmd_str, shell=True, text=True, capture_output=True) - # process thermo output in log.lammps from the run + # parse thermo output in log.lammps from the run thermo = extract_data_to_yaml("log.lammps") num_runs = len(thermo) @@ -365,10 +364,12 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file # At this point, the run completed without trivial errors, proceed with numerical checks # check if there is a reference log file for this input if logfile_exist: + # parse the thermo output in reference log file thermo_ref = extract_data_to_yaml(thermo_ref_file) if thermo_ref: num_runs_ref = len(thermo_ref) else: + # dictionary is empty logger.info(f" ERROR: Error parsing the reference log file {thermo_ref_file}.") result.status = "skipped numerical checks due to parsing the reference log file" results.append(result) @@ -381,13 +382,14 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file msg = f" Cannot find the reference log file for {input_test} with the expected format log.[date].{basename}.*.[nprocs]" logger.info(msg) print(msg) - # try to read in the thermo yaml output from the working directory + # attempt to read in the thermo yaml output from the working directory (the following section will be deprecated) thermo_ref_file = 'thermo.' + input + '.yaml' file_exist = os.path.isfile(thermo_ref_file) if file_exist == True: thermo_ref = extract_thermo(thermo_ref_file) num_runs_ref = len(thermo_ref) else: + # mostly will come to here if the reference log file does not exist logger.info(f" {thermo_ref_file} also does not exist in the working directory.") result.status = "skipped due to missing the reference log file" results.append(result) @@ -400,6 +402,7 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file logger.info(f" Comparing thermo output from log.lammps against the reference log file {thermo_ref_file}") # check if the number of runs matches with that in the reference log file + # maybe due to some changes to the input where the ref log file is not updated yet if num_runs != num_runs_ref: logger.info(f" ERROR: Number of runs in log.lammps ({num_runs}) is different from that in the reference log ({num_runs_ref})." " Check README in the folder, possibly due to using mpirun with partitions or parsing the wrong reference log file.") @@ -411,7 +414,9 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file test_id = test_id + 1 continue - # check if the number of fields match with that in the reference log file in the first run for early exit + # check if the number of fields match with that in the reference log file in the first run + # due to some changes to the input where the ref log file is not updated yet + # for early exit num_fields = len(thermo[0]['keywords']) num_fields_ref = len(thermo_ref[0]['keywords']) if num_fields != num_fields_ref: @@ -543,7 +548,7 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file # check if memleak detects from valgrind run (need to replace "mpirun" -> valgrind --leak-check=yes mpirun") msg = "completed" if 'valgrind' in config['mpiexec']: - if "All heap blocks were free" in error: + if "All heap blocks were freed" in error: msg += ", no memory leak" else: msg += ", memory leaks detected" @@ -705,6 +710,21 @@ def execute(lmp_binary, config, input_file_name, generate_ref_yaml=False): ''' split a list into a list of N sublists + + NOTE: + To map a function to individual workers with multiprocessing.Pool: + + def func(input1, input2, output_buf): + # do smth + return result + + # args is a list of num_workers tuples, each tuple contains the arguments passed to the function executed by a worker + args = [] + for i in range(num_workers): + args.append((input1, input2, output_buf)) + + with Pool(num_workers) as pool: + results = pool.starmap(func, args) ''' def divide_into_N(original_list, N): size = np.ceil(len(original_list) / N) @@ -1002,7 +1022,6 @@ if __name__ == "__main__": with Pool(num_workers) as pool: results = pool.starmap(func, args) ''' - for directory in example_subfolders: From 0f792b04345bd65e0df23dfe66a77318568c0b69 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 13 Aug 2024 12:36:43 -0400 Subject: [PATCH 276/499] cast return value to void to indicate that we want to ignore the result --- src/COMPRESS/dump_atom_gz.cpp | 6 +++--- src/COMPRESS/dump_atom_zstd.cpp | 6 +++--- src/COMPRESS/dump_cfg_gz.cpp | 12 ++++++------ src/COMPRESS/dump_cfg_zstd.cpp | 12 ++++++------ src/COMPRESS/dump_custom_gz.cpp | 8 ++++---- src/COMPRESS/dump_custom_zstd.cpp | 8 ++++---- src/COMPRESS/dump_local_gz.cpp | 8 ++++---- src/COMPRESS/dump_local_zstd.cpp | 8 ++++---- src/COMPRESS/dump_xyz_gz.cpp | 6 +++--- src/COMPRESS/dump_xyz_zstd.cpp | 6 +++--- src/EXTRA-DUMP/dump_dcd.cpp | 6 +++--- src/EXTRA-FIX/fix_ave_correlate_long.cpp | 2 +- src/dump.cpp | 2 +- src/fix_ave_chunk.cpp | 2 +- src/fix_ave_histo.cpp | 2 +- src/fix_ave_histo_weight.cpp | 2 +- src/fix_ave_time.cpp | 2 +- src/min.cpp | 2 +- src/platform.cpp | 2 +- src/read_restart.cpp | 6 +++--- src/reader_native.cpp | 2 +- src/variable.cpp | 2 +- 22 files changed, 56 insertions(+), 56 deletions(-) diff --git a/src/COMPRESS/dump_atom_gz.cpp b/src/COMPRESS/dump_atom_gz.cpp index d4fb01a3e6..e6d8d9534b 100644 --- a/src/COMPRESS/dump_atom_gz.cpp +++ b/src/COMPRESS/dump_atom_gz.cpp @@ -106,7 +106,7 @@ void DumpAtomGZ::write_header(bigint ndump) } header += fmt::format("ITEM: ATOMS {}\n", columns); - writer.write(header.c_str(), header.length()); + (void) writer.write(header.c_str(), header.length()); } } @@ -115,7 +115,7 @@ void DumpAtomGZ::write_header(bigint ndump) void DumpAtomGZ::write_data(int n, double *mybuf) { if (buffer_flag == 1) { - writer.write(mybuf, n); + (void) writer.write(mybuf, n); } else { constexpr size_t VBUFFER_SIZE = 256; char vbuffer[VBUFFER_SIZE]; @@ -133,7 +133,7 @@ void DumpAtomGZ::write_data(int n, double *mybuf) static_cast(mybuf[m + 1]), mybuf[m + 2], mybuf[m + 3], mybuf[m + 4]); } if (written > 0) { - writer.write(vbuffer, written); + (void) writer.write(vbuffer, written); } else if (written < 0) { error->one(FLERR, "Error while writing dump atom/gz output"); } diff --git a/src/COMPRESS/dump_atom_zstd.cpp b/src/COMPRESS/dump_atom_zstd.cpp index a1a098eb19..55800a82b6 100644 --- a/src/COMPRESS/dump_atom_zstd.cpp +++ b/src/COMPRESS/dump_atom_zstd.cpp @@ -112,7 +112,7 @@ void DumpAtomZstd::write_header(bigint ndump) } header += fmt::format("ITEM: ATOMS {}\n", columns); - writer.write(header.c_str(), header.length()); + (void) writer.write(header.c_str(), header.length()); } } @@ -121,7 +121,7 @@ void DumpAtomZstd::write_header(bigint ndump) void DumpAtomZstd::write_data(int n, double *mybuf) { if (buffer_flag == 1) { - writer.write(mybuf, n); + (void) writer.write(mybuf, n); } else { constexpr size_t VBUFFER_SIZE = 256; char vbuffer[VBUFFER_SIZE]; @@ -139,7 +139,7 @@ void DumpAtomZstd::write_data(int n, double *mybuf) static_cast(mybuf[m + 1]), mybuf[m + 2], mybuf[m + 3], mybuf[m + 4]); } if (written > 0) { - writer.write(vbuffer, written); + (void) writer.write(vbuffer, written); } else if (written < 0) { error->one(FLERR, "Error while writing dump atom/gz output"); } diff --git a/src/COMPRESS/dump_cfg_gz.cpp b/src/COMPRESS/dump_cfg_gz.cpp index e4d5ae76cc..04b75a98b7 100644 --- a/src/COMPRESS/dump_cfg_gz.cpp +++ b/src/COMPRESS/dump_cfg_gz.cpp @@ -111,7 +111,7 @@ void DumpCFGGZ::write_header(bigint n) header += fmt::format("entry_count = {}\n", nfield - 2); for (int i = 0; i < nfield - 5; i++) header += fmt::format("auxiliary[{}] = {}\n", i, auxname[i]); - writer.write(header.c_str(), header.length()); + (void) writer.write(header.c_str(), header.length()); } /* ---------------------------------------------------------------------- */ @@ -119,7 +119,7 @@ void DumpCFGGZ::write_header(bigint n) void DumpCFGGZ::write_data(int n, double *mybuf) { if (buffer_flag) { - writer.write(mybuf, n); + (void) writer.write(mybuf, n); } else { constexpr size_t VBUFFER_SIZE = 256; char vbuffer[VBUFFER_SIZE]; @@ -143,13 +143,13 @@ void DumpCFGGZ::write_data(int n, double *mybuf) written = snprintf(vbuffer, VBUFFER_SIZE, vformat[j], static_cast(mybuf[m])); } if (written > 0) { - writer.write(vbuffer, written); + (void) writer.write(vbuffer, written); } else if (written < 0) { error->one(FLERR, "Error while writing dump cfg/gz output"); } m++; } - writer.write("\n", 1); + (void) writer.write("\n", 1); } } else if (unwrapflag == 1) { int m = 0; @@ -174,13 +174,13 @@ void DumpCFGGZ::write_data(int n, double *mybuf) written = snprintf(vbuffer, VBUFFER_SIZE, vformat[j], static_cast(mybuf[m])); } if (written > 0) { - writer.write(vbuffer, written); + (void) writer.write(vbuffer, written); } else if (written < 0) { error->one(FLERR, "Error while writing dump cfg/gz output"); } m++; } - writer.write("\n", 1); + (void) writer.write("\n", 1); } } } diff --git a/src/COMPRESS/dump_cfg_zstd.cpp b/src/COMPRESS/dump_cfg_zstd.cpp index c52f9e0942..62d6c6bf4b 100644 --- a/src/COMPRESS/dump_cfg_zstd.cpp +++ b/src/COMPRESS/dump_cfg_zstd.cpp @@ -119,7 +119,7 @@ void DumpCFGZstd::write_header(bigint n) header += fmt::format("entry_count = {}\n", nfield - 2); for (int i = 0; i < nfield - 5; i++) header += fmt::format("auxiliary[{}] = {}\n", i, auxname[i]); - writer.write(header.c_str(), header.length()); + (void) writer.write(header.c_str(), header.length()); } /* ---------------------------------------------------------------------- */ @@ -127,7 +127,7 @@ void DumpCFGZstd::write_header(bigint n) void DumpCFGZstd::write_data(int n, double *mybuf) { if (buffer_flag) { - writer.write(mybuf, n); + (void) writer.write(mybuf, n); } else { constexpr size_t VBUFFER_SIZE = 256; char vbuffer[VBUFFER_SIZE]; @@ -151,13 +151,13 @@ void DumpCFGZstd::write_data(int n, double *mybuf) written = snprintf(vbuffer, VBUFFER_SIZE, vformat[j], static_cast(mybuf[m])); } if (written > 0) { - writer.write(vbuffer, written); + (void) writer.write(vbuffer, written); } else if (written < 0) { error->one(FLERR, "Error while writing dump cfg/gz output"); } m++; } - writer.write("\n", 1); + (void) writer.write("\n", 1); } } else if (unwrapflag == 1) { int m = 0; @@ -182,13 +182,13 @@ void DumpCFGZstd::write_data(int n, double *mybuf) written = snprintf(vbuffer, VBUFFER_SIZE, vformat[j], static_cast(mybuf[m])); } if (written > 0) { - writer.write(vbuffer, written); + (void) writer.write(vbuffer, written); } else if (written < 0) { error->one(FLERR, "Error while writing dump cfg/gz output"); } m++; } - writer.write("\n", 1); + (void) writer.write("\n", 1); } } } diff --git a/src/COMPRESS/dump_custom_gz.cpp b/src/COMPRESS/dump_custom_gz.cpp index 3ff0124b24..35515d3f47 100644 --- a/src/COMPRESS/dump_custom_gz.cpp +++ b/src/COMPRESS/dump_custom_gz.cpp @@ -104,7 +104,7 @@ void DumpCustomGZ::write_header(bigint ndump) } header += fmt::format("ITEM: ATOMS {}\n", columns); - writer.write(header.c_str(), header.length()); + (void) writer.write(header.c_str(), header.length()); } } @@ -113,7 +113,7 @@ void DumpCustomGZ::write_header(bigint ndump) void DumpCustomGZ::write_data(int n, double *mybuf) { if (buffer_flag == 1) { - writer.write(mybuf, n); + (void) writer.write(mybuf, n); } else { constexpr size_t VBUFFER_SIZE = 256; char vbuffer[VBUFFER_SIZE]; @@ -132,13 +132,13 @@ void DumpCustomGZ::write_data(int n, double *mybuf) } if (written > 0) { - writer.write(vbuffer, written); + (void) writer.write(vbuffer, written); } else if (written < 0) { error->one(FLERR, "Error while writing dump custom/gz output"); } m++; } - writer.write("\n", 1); + (void) writer.write("\n", 1); } } } diff --git a/src/COMPRESS/dump_custom_zstd.cpp b/src/COMPRESS/dump_custom_zstd.cpp index 10d6d3e440..a2c4ae448c 100644 --- a/src/COMPRESS/dump_custom_zstd.cpp +++ b/src/COMPRESS/dump_custom_zstd.cpp @@ -122,7 +122,7 @@ void DumpCustomZstd::write_header(bigint ndump) } header += fmt::format("ITEM: ATOMS {}\n", columns); - writer.write(header.c_str(), header.length()); + (void) writer.write(header.c_str(), header.length()); } } @@ -131,7 +131,7 @@ void DumpCustomZstd::write_header(bigint ndump) void DumpCustomZstd::write_data(int n, double *mybuf) { if (buffer_flag == 1) { - writer.write(mybuf, n); + (void) writer.write(mybuf, n); } else { constexpr size_t VBUFFER_SIZE = 256; char vbuffer[VBUFFER_SIZE]; @@ -150,13 +150,13 @@ void DumpCustomZstd::write_data(int n, double *mybuf) } if (written > 0) { - writer.write(vbuffer, written); + (void) writer.write(vbuffer, written); } else if (written < 0) { error->one(FLERR, "Error while writing dump custom/gz output"); } m++; } - writer.write("\n", 1); + (void) writer.write("\n", 1); } } } diff --git a/src/COMPRESS/dump_local_gz.cpp b/src/COMPRESS/dump_local_gz.cpp index b39f6bc7ac..0a00c750fa 100644 --- a/src/COMPRESS/dump_local_gz.cpp +++ b/src/COMPRESS/dump_local_gz.cpp @@ -104,7 +104,7 @@ void DumpLocalGZ::write_header(bigint ndump) } header += fmt::format("ITEM: {} {}\n", label, columns); - writer.write(header.c_str(), header.length()); + (void) writer.write(header.c_str(), header.length()); } } @@ -113,7 +113,7 @@ void DumpLocalGZ::write_header(bigint ndump) void DumpLocalGZ::write_data(int n, double *mybuf) { if (buffer_flag == 1) { - writer.write(mybuf, sizeof(char) * n); + (void) writer.write(mybuf, sizeof(char) * n); } else { constexpr size_t VBUFFER_SIZE = 256; char vbuffer[VBUFFER_SIZE]; @@ -132,13 +132,13 @@ void DumpLocalGZ::write_data(int n, double *mybuf) } if (written > 0) { - writer.write(vbuffer, written); + (void) writer.write(vbuffer, written); } else if (written < 0) { error->one(FLERR, "Error while writing dump local/gz output"); } m++; } - writer.write("\n", 1); + (void) writer.write("\n", 1); } } } diff --git a/src/COMPRESS/dump_local_zstd.cpp b/src/COMPRESS/dump_local_zstd.cpp index cb805750e1..66e9df03f8 100644 --- a/src/COMPRESS/dump_local_zstd.cpp +++ b/src/COMPRESS/dump_local_zstd.cpp @@ -112,7 +112,7 @@ void DumpLocalZstd::write_header(bigint ndump) } header += fmt::format("ITEM: {} {}\n", label, columns); - writer.write(header.c_str(), header.length()); + (void) writer.write(header.c_str(), header.length()); } } @@ -121,7 +121,7 @@ void DumpLocalZstd::write_header(bigint ndump) void DumpLocalZstd::write_data(int n, double *mybuf) { if (buffer_flag == 1) { - writer.write(mybuf, sizeof(char) * n); + (void) writer.write(mybuf, sizeof(char) * n); } else { constexpr size_t VBUFFER_SIZE = 256; char vbuffer[VBUFFER_SIZE]; @@ -140,13 +140,13 @@ void DumpLocalZstd::write_data(int n, double *mybuf) } if (written > 0) { - writer.write(vbuffer, written); + (void) writer.write(vbuffer, written); } else if (written < 0) { error->one(FLERR, "Error while writing dump local/gz output"); } m++; } - writer.write("\n", 1); + (void) writer.write("\n", 1); } } } diff --git a/src/COMPRESS/dump_xyz_gz.cpp b/src/COMPRESS/dump_xyz_gz.cpp index f4d4361de4..9d70e39409 100644 --- a/src/COMPRESS/dump_xyz_gz.cpp +++ b/src/COMPRESS/dump_xyz_gz.cpp @@ -84,7 +84,7 @@ void DumpXYZGZ::write_header(bigint ndump) auto header = fmt::format("{}\n Atoms. Timestep: {}", ndump, update->ntimestep); if (time_flag) header += fmt::format(" Time: {:.6f}", compute_time()); header += "\n"; - writer.write(header.c_str(), header.length()); + (void) writer.write(header.c_str(), header.length()); } } @@ -93,7 +93,7 @@ void DumpXYZGZ::write_header(bigint ndump) void DumpXYZGZ::write_data(int n, double *mybuf) { if (buffer_flag) { - writer.write(mybuf, n); + (void) writer.write(mybuf, n); } else { constexpr size_t VBUFFER_SIZE = 256; char vbuffer[VBUFFER_SIZE]; @@ -103,7 +103,7 @@ void DumpXYZGZ::write_data(int n, double *mybuf) snprintf(vbuffer, VBUFFER_SIZE, format, typenames[static_cast(mybuf[m + 1])], mybuf[m + 2], mybuf[m + 3], mybuf[m + 4]); if (written > 0) { - writer.write(vbuffer, written); + (void) writer.write(vbuffer, written); } else if (written < 0) { error->one(FLERR, "Error while writing dump xyz/gz output"); } diff --git a/src/COMPRESS/dump_xyz_zstd.cpp b/src/COMPRESS/dump_xyz_zstd.cpp index 976979675a..b51b292839 100644 --- a/src/COMPRESS/dump_xyz_zstd.cpp +++ b/src/COMPRESS/dump_xyz_zstd.cpp @@ -92,7 +92,7 @@ void DumpXYZZstd::write_header(bigint ndump) auto header = fmt::format("{}\n Atoms. Timestep: {}", ndump, update->ntimestep); if (time_flag) header += fmt::format(" Time: {:.6f}", compute_time()); header += "\n"; - writer.write(header.c_str(), header.length()); + (void) writer.write(header.c_str(), header.length()); } } @@ -101,7 +101,7 @@ void DumpXYZZstd::write_header(bigint ndump) void DumpXYZZstd::write_data(int n, double *mybuf) { if (buffer_flag) { - writer.write(mybuf, n); + (void) writer.write(mybuf, n); } else { constexpr size_t VBUFFER_SIZE = 256; char vbuffer[VBUFFER_SIZE]; @@ -111,7 +111,7 @@ void DumpXYZZstd::write_data(int n, double *mybuf) snprintf(vbuffer, VBUFFER_SIZE, format, typenames[static_cast(mybuf[m + 1])], mybuf[m + 2], mybuf[m + 3], mybuf[m + 4]); if (written > 0) { - writer.write(vbuffer, written); + (void) writer.write(vbuffer, written); } else if (written < 0) { error->one(FLERR, "Error while writing dump xyz/gz output"); } diff --git a/src/EXTRA-DUMP/dump_dcd.cpp b/src/EXTRA-DUMP/dump_dcd.cpp index f7e7ab2737..56261338b5 100644 --- a/src/EXTRA-DUMP/dump_dcd.cpp +++ b/src/EXTRA-DUMP/dump_dcd.cpp @@ -300,12 +300,12 @@ void DumpDCD::write_frame() nframes++; out_integer = nframes; - fseek(fp,NFILE_POS,SEEK_SET); + (void) fseek(fp,NFILE_POS,SEEK_SET); fwrite_int32(fp,out_integer); out_integer = update->ntimestep; - fseek(fp,NSTEP_POS,SEEK_SET); + (void) fseek(fp,NSTEP_POS,SEEK_SET); fwrite_int32(fp,out_integer); - fseek(fp,0,SEEK_END); + (void) fseek(fp,0,SEEK_END); } /* ---------------------------------------------------------------------- */ diff --git a/src/EXTRA-FIX/fix_ave_correlate_long.cpp b/src/EXTRA-FIX/fix_ave_correlate_long.cpp index 7c80365c57..738ae3ae4c 100644 --- a/src/EXTRA-FIX/fix_ave_correlate_long.cpp +++ b/src/EXTRA-FIX/fix_ave_correlate_long.cpp @@ -488,7 +488,7 @@ void FixAveCorrelateLong::end_of_step() if (fp && comm->me == 0) { clearerr(fp); - if (overwrite) platform::fseek(fp,filepos); + if (overwrite) (void) platform::fseek(fp,filepos); fmt::print(fp,"# Timestep: {}\n", ntimestep); for (unsigned int i=0; i < npcorr; ++i) { fprintf(fp, "%lg ", t[i]*update->dt*nevery); diff --git a/src/dump.cpp b/src/dump.cpp index c735a4a60d..8cc8d1c7db 100644 --- a/src/dump.cpp +++ b/src/dump.cpp @@ -573,7 +573,7 @@ void Dump::openfile() nameslist[numfiles] = utils::strdup(filecurrent); ++numfiles; } else { - remove(nameslist[fileidx]); + (void) remove(nameslist[fileidx]); delete[] nameslist[fileidx]; nameslist[fileidx] = utils::strdup(filecurrent); fileidx = (fileidx + 1) % maxfiles; diff --git a/src/fix_ave_chunk.cpp b/src/fix_ave_chunk.cpp index 9382b6d38e..d9723cec9f 100644 --- a/src/fix_ave_chunk.cpp +++ b/src/fix_ave_chunk.cpp @@ -899,7 +899,7 @@ void FixAveChunk::end_of_step() if (fp && comm->me == 0) { clearerr(fp); - if (overwrite) platform::fseek(fp,filepos); + if (overwrite) (void) platform::fseek(fp,filepos); double count = 0.0; for (m = 0; m < nchunk; m++) count += count_total[m]; fmt::print(fp,"{} {} {}\n",ntimestep,nchunk,count); diff --git a/src/fix_ave_histo.cpp b/src/fix_ave_histo.cpp index 9b384e60fa..35fd3fc4f9 100644 --- a/src/fix_ave_histo.cpp +++ b/src/fix_ave_histo.cpp @@ -716,7 +716,7 @@ void FixAveHisto::end_of_step() if (fp && comm->me == 0) { clearerr(fp); - if (overwrite) platform::fseek(fp,filepos); + if (overwrite) (void) platform::fseek(fp,filepos); fmt::print(fp,"{} {} {} {} {} {}\n",ntimestep,nbins, stats_total[0],stats_total[1],stats_total[2],stats_total[3]); if (stats_total[0] != 0.0) diff --git a/src/fix_ave_histo_weight.cpp b/src/fix_ave_histo_weight.cpp index cccfc86d59..c6f9b6ad22 100644 --- a/src/fix_ave_histo_weight.cpp +++ b/src/fix_ave_histo_weight.cpp @@ -453,7 +453,7 @@ void FixAveHistoWeight::end_of_step() if (fp && comm->me == 0) { clearerr(fp); - if (overwrite) platform::fseek(fp,filepos); + if (overwrite) (void) platform::fseek(fp,filepos); fmt::print(fp,"{} {} {} {} {} {}\n",ntimestep,nbins, stats_total[0],stats_total[1],stats_total[2],stats_total[3]); if (stats_total[0] != 0.0) diff --git a/src/fix_ave_time.cpp b/src/fix_ave_time.cpp index 417e0fd97a..72ff8ab6c1 100644 --- a/src/fix_ave_time.cpp +++ b/src/fix_ave_time.cpp @@ -640,7 +640,7 @@ void FixAveTime::invoke_scalar(bigint ntimestep) if (fp && comm->me == 0) { clearerr(fp); - if (overwrite) platform::fseek(fp,filepos); + if (overwrite) (void) platform::fseek(fp,filepos); if (yaml_flag) { if (!yaml_header || overwrite) { yaml_header = true; diff --git a/src/min.cpp b/src/min.cpp index e64ff9cb29..931031e44a 100644 --- a/src/min.cpp +++ b/src/min.cpp @@ -785,7 +785,7 @@ void Min::ev_set(bigint ntimestep) int flag; int eflag_global = 1; - for (auto &icompute : elist_global) icompute->matchstep(ntimestep); + for (auto &icompute : elist_global) (void) icompute->matchstep(ntimestep); flag = 0; int eflag_atom = 0; diff --git a/src/platform.cpp b/src/platform.cpp index 7cc4815f51..efed301db7 100644 --- a/src/platform.cpp +++ b/src/platform.cpp @@ -942,7 +942,7 @@ int platform::ftruncate(FILE *fp, bigint length) return 1; } #else - platform::fseek(fp, length); + (void) platform::fseek(fp, length); return ::ftruncate(fileno(fp), (off_t) length); #endif } diff --git a/src/read_restart.cpp b/src/read_restart.cpp index ef30bc81d7..615dd4b4b0 100644 --- a/src/read_restart.cpp +++ b/src/read_restart.cpp @@ -1030,11 +1030,11 @@ void ReadRestart::check_eof_magic() if (me == 0) { bigint curpos = platform::ftell(fp); - platform::fseek(fp,platform::END_OF_FILE); + (void) platform::fseek(fp,platform::END_OF_FILE); bigint offset = platform::ftell(fp) - n; - platform::fseek(fp,offset); + (void) platform::fseek(fp,offset); utils::sfread(FLERR,str,sizeof(char),n,fp,nullptr,error); - platform::fseek(fp,curpos); + (void) platform::fseek(fp,curpos); } MPI_Bcast(str,n,MPI_CHAR,0,world); diff --git a/src/reader_native.cpp b/src/reader_native.cpp index f252e01644..f0a4976038 100644 --- a/src/reader_native.cpp +++ b/src/reader_native.cpp @@ -542,7 +542,7 @@ void ReaderNative::skip_buf(size_t size) { bigint pos = platform::ftell(fp); pos += size; - platform::fseek(fp,pos); + (void) platform::fseek(fp,pos); } bool ReaderNative::is_known_magic_str() const diff --git a/src/variable.cpp b/src/variable.cpp index 12ae516983..b2f6c2882c 100644 --- a/src/variable.cpp +++ b/src/variable.cpp @@ -817,7 +817,7 @@ int Variable::next(int narg, char **arg) fprintf(fp,"%d\n",nextindex+1); fclose(fp); fp = nullptr; - rename("tmp.lammps.variable.lock","tmp.lammps.variable"); + (void) rename("tmp.lammps.variable.lock","tmp.lammps.variable"); if (universe->uscreen) fprintf(universe->uscreen, "Increment via next: value %d on partition %d\n", nextindex+1,universe->iworld); From a69356a02f2473d946a5511b478785fd07cb5922 Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Tue, 13 Aug 2024 15:01:29 -0500 Subject: [PATCH 277/499] Processed the ERROR line in the output, increased max_np to 4 when no reference log file exists --- tools/regression-tests/run_tests.py | 45 +++++++++++++++++------------ 1 file changed, 27 insertions(+), 18 deletions(-) diff --git a/tools/regression-tests/run_tests.py b/tools/regression-tests/run_tests.py index 0a70c028ca..b2144478ec 100644 --- a/tools/regression-tests/run_tests.py +++ b/tools/regression-tests/run_tests.py @@ -122,6 +122,9 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file using_markers = False EPSILON = np.float64(config['epsilon']) nugget = float(config['nugget']) + use_valgrind = False + if 'valgrind' in config['mpiexec']: + use_valgrind = True # iterate over the input scripts for input in input_list: @@ -211,10 +214,9 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file print(str_t) # check if a reference log file exists in the current folder: log.DDMMMYY.basename.g++.[nprocs] - #basename = input_test.replace('in.','') - # assuming that input file names start with "in." + # assuming that input file names start with "in." (except in.disp, in.disp2 and in.dos in phonon/) basename = input_test[3:] - logfile_exist = False + ref_logfile_exist = False # if there are multiple log files for different number of procs, pick the maximum number cmd_str = "ls log.*" @@ -232,30 +234,35 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file if fnmatch.fnmatch(file, pattern): p = file.rsplit('.', 1) if p[1].isnumeric(): - if 'valgrind' in config['mpiexec']: + if use_valgrind == True: if int(p[1]) == 1: max_np = int(p[1]) - logfile_exist = True + ref_logfile_exist = True thermo_ref_file = file break else: - if max_np < int(p[1]): + if max_np <= int(p[1]): max_np = int(p[1]) - logfile_exist = True + ref_logfile_exist = True thermo_ref_file = file - nprocs = max_np - + # if there is no ref log file and not running with valgrind + if ref_logfile_exist == False and use_valgrind == False: + max_np = 4 + # if the maximum number of procs is different from the value in the configuration file # then override the setting for this input script saved_nprocs = config['nprocs'] if max_np != int(config['nprocs']): config['nprocs'] = str(max_np) + # store the value of nprocs + nprocs = int(config['nprocs']) + # if valgrind is used for mem check, the run command will be - # mpirun valgrind --leak-check=full --show-leak-kinds=all --track-origin=yes /path/to/lmp_binary -in in.txt + # mpirun -np 1 valgrind --leak-check=full --show-leak-kinds=all --track-origins=yes /path/to/lmp_binary -in in.txt # so both mpiexec_numproc_flag and nprocs are empty - if 'valgrind' in config['mpiexec']: + if use_valgrind == True: config['nprocs'] = "" config['mpiexec_numproc_flag'] = "" nprocs = 1 @@ -269,20 +276,21 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file config['nprocs'] = saved_nprocs # check if the output contains ERROR + # there might not be a log.lammps generated at this point, or only log.lammps contains only the date line if "ERROR" in output: error_line = "" - for line in output: + for line in output.split('\n'): if "ERROR" in line: error_line = line break logger.info(f" The run terminated with {input_test} gives the following output:") logger.info(f" {error_line}") if "Unrecognized" in output: - result.status = "error, unrecognized command, package not installed" + result.status = f"error, unrecognized command, package not installed, {error_line}" elif "Unknown" in output: - result.status = "error, unknown command, package not installed" + result.status = f"error, unknown command, package not installed, {error_line}" else: - result.status = f"error, see output." + result.status = f"error, {error_line}." logger.info(f" Output:") logger.info(f" {output}") @@ -296,7 +304,7 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file test_id = test_id + 1 continue - # if there is no ERROR in the output, then there is something irregular in the run + # if there is no ERROR in the output, but there is no Total wall time printed out if "Total wall time" not in output: logger.info(f" ERROR: no Total wall time in the output.\n") logger.info(f"\n{input_test}:") @@ -308,6 +316,7 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file test_id = test_id + 1 continue + # if there is no Step or no Loop printed out if "Step" not in output or "Loop" not in output: logger.info(f" ERROR: no Step nor Loop in the output.\n") logger.info(f"\n{input_test}:") @@ -363,7 +372,7 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file # At this point, the run completed without trivial errors, proceed with numerical checks # check if there is a reference log file for this input - if logfile_exist: + if ref_logfile_exist: # parse the thermo output in reference log file thermo_ref = extract_data_to_yaml(thermo_ref_file) if thermo_ref: @@ -547,7 +556,7 @@ def iterate(lmp_binary, input_folder, input_list, config, results, progress_file # check if memleak detects from valgrind run (need to replace "mpirun" -> valgrind --leak-check=yes mpirun") msg = "completed" - if 'valgrind' in config['mpiexec']: + if use_valgrind == True: if "All heap blocks were freed" in error: msg += ", no memory leak" else: From 5da737fd11de324e891099c3c3b551c8e22c32a7 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 13 Aug 2024 16:07:20 -0400 Subject: [PATCH 278/499] must not set tip4p atom and bond types when restarting from a restart file --- src/FEP/pair_lj_cut_tip4p_long_soft.cpp | 13 ++++++++----- src/FEP/pair_tip4p_long_soft.cpp | 13 ++++++++----- src/KSPACE/pair_lj_cut_tip4p_long.cpp | 13 ++++++++----- src/KSPACE/pair_lj_long_tip4p_long.cpp | 13 ++++++++----- src/KSPACE/pair_tip4p_long.cpp | 13 ++++++++----- src/MOLECULE/pair_lj_cut_tip4p_cut.cpp | 13 ++++++++----- src/MOLECULE/pair_tip4p_cut.cpp | 13 ++++++++----- 7 files changed, 56 insertions(+), 35 deletions(-) diff --git a/src/FEP/pair_lj_cut_tip4p_long_soft.cpp b/src/FEP/pair_lj_cut_tip4p_long_soft.cpp index 8a5618fc58..c9d3f6d72a 100644 --- a/src/FEP/pair_lj_cut_tip4p_long_soft.cpp +++ b/src/FEP/pair_lj_cut_tip4p_long_soft.cpp @@ -437,12 +437,15 @@ void PairLJCutTIP4PLongSoft::settings(int narg, char **arg) void PairLJCutTIP4PLongSoft::coeff(int narg, char **arg) { - // set atom types from pair_style command + // set atom types from pair_style command unless we were restarted + // and the types are already set and the strings are empty. - typeO = utils::expand_type_int(FLERR, typeO_str, Atom::ATOM, lmp); - typeH = utils::expand_type_int(FLERR, typeH_str, Atom::ATOM, lmp); - typeB = utils::expand_type_int(FLERR, typeB_str, Atom::BOND, lmp); - typeA = utils::expand_type_int(FLERR, typeA_str, Atom::ANGLE, lmp); + if (typeO_str.size() > 0) { + typeO = utils::expand_type_int(FLERR, typeO_str, Atom::ATOM, lmp); + typeH = utils::expand_type_int(FLERR, typeH_str, Atom::ATOM, lmp); + typeB = utils::expand_type_int(FLERR, typeB_str, Atom::BOND, lmp); + typeA = utils::expand_type_int(FLERR, typeA_str, Atom::ANGLE, lmp); + } PairLJCutCoulLongSoft::coeff(narg, arg); } diff --git a/src/FEP/pair_tip4p_long_soft.cpp b/src/FEP/pair_tip4p_long_soft.cpp index 19ff545ba8..1ff4868928 100644 --- a/src/FEP/pair_tip4p_long_soft.cpp +++ b/src/FEP/pair_tip4p_long_soft.cpp @@ -394,12 +394,15 @@ void PairTIP4PLongSoft::settings(int narg, char **arg) void PairTIP4PLongSoft::coeff(int narg, char **arg) { - // set atom types from pair_style command + // set atom types from pair_style command unless we were restarted + // and the types are already set and the strings are empty. - typeO = utils::expand_type_int(FLERR, typeO_str, Atom::ATOM, lmp); - typeH = utils::expand_type_int(FLERR, typeH_str, Atom::ATOM, lmp); - typeB = utils::expand_type_int(FLERR, typeB_str, Atom::BOND, lmp); - typeA = utils::expand_type_int(FLERR, typeA_str, Atom::ANGLE, lmp); + if (typeO_str.size() > 0) { + typeO = utils::expand_type_int(FLERR, typeO_str, Atom::ATOM, lmp); + typeH = utils::expand_type_int(FLERR, typeH_str, Atom::ATOM, lmp); + typeB = utils::expand_type_int(FLERR, typeB_str, Atom::BOND, lmp); + typeA = utils::expand_type_int(FLERR, typeA_str, Atom::ANGLE, lmp); + } PairCoulLongSoft::coeff(narg, arg); } diff --git a/src/KSPACE/pair_lj_cut_tip4p_long.cpp b/src/KSPACE/pair_lj_cut_tip4p_long.cpp index ce8468aeaf..8a3d869595 100644 --- a/src/KSPACE/pair_lj_cut_tip4p_long.cpp +++ b/src/KSPACE/pair_lj_cut_tip4p_long.cpp @@ -451,12 +451,15 @@ void PairLJCutTIP4PLong::settings(int narg, char **arg) void PairLJCutTIP4PLong::coeff(int narg, char **arg) { - // set atom types from pair_style command + // set atom types from pair_style command unless we were restarted + // and the types are already set and the strings are empty. - typeO = utils::expand_type_int(FLERR, typeO_str, Atom::ATOM, lmp); - typeH = utils::expand_type_int(FLERR, typeH_str, Atom::ATOM, lmp); - typeB = utils::expand_type_int(FLERR, typeB_str, Atom::BOND, lmp); - typeA = utils::expand_type_int(FLERR, typeA_str, Atom::ANGLE, lmp); + if (typeO_str.size() > 0) { + typeO = utils::expand_type_int(FLERR, typeO_str, Atom::ATOM, lmp); + typeH = utils::expand_type_int(FLERR, typeH_str, Atom::ATOM, lmp); + typeB = utils::expand_type_int(FLERR, typeB_str, Atom::BOND, lmp); + typeA = utils::expand_type_int(FLERR, typeA_str, Atom::ANGLE, lmp); + } PairLJCutCoulLong::coeff(narg, arg); } diff --git a/src/KSPACE/pair_lj_long_tip4p_long.cpp b/src/KSPACE/pair_lj_long_tip4p_long.cpp index 7df8a448cb..9b460d9636 100644 --- a/src/KSPACE/pair_lj_long_tip4p_long.cpp +++ b/src/KSPACE/pair_lj_long_tip4p_long.cpp @@ -1468,12 +1468,15 @@ void PairLJLongTIP4PLong::settings(int narg, char **arg) void PairLJLongTIP4PLong::coeff(int narg, char **arg) { - // set atom types from pair_style command + // set atom types from pair_style command unless we were restarted + // and the types are already set and the strings are empty. - typeO = utils::expand_type_int(FLERR, typeO_str, Atom::ATOM, lmp); - typeH = utils::expand_type_int(FLERR, typeH_str, Atom::ATOM, lmp); - typeB = utils::expand_type_int(FLERR, typeB_str, Atom::BOND, lmp); - typeA = utils::expand_type_int(FLERR, typeA_str, Atom::ANGLE, lmp); + if (typeO_str.size() > 0) { + typeO = utils::expand_type_int(FLERR, typeO_str, Atom::ATOM, lmp); + typeH = utils::expand_type_int(FLERR, typeH_str, Atom::ATOM, lmp); + typeB = utils::expand_type_int(FLERR, typeB_str, Atom::BOND, lmp); + typeA = utils::expand_type_int(FLERR, typeA_str, Atom::ANGLE, lmp); + } PairLJLongCoulLong::coeff(narg, arg); } diff --git a/src/KSPACE/pair_tip4p_long.cpp b/src/KSPACE/pair_tip4p_long.cpp index 43470b6bb4..7c290bbf8a 100644 --- a/src/KSPACE/pair_tip4p_long.cpp +++ b/src/KSPACE/pair_tip4p_long.cpp @@ -407,12 +407,15 @@ void PairTIP4PLong::settings(int narg, char **arg) void PairTIP4PLong::coeff(int narg, char **arg) { - // set atom types from pair_style command + // set atom types from pair_style command unless we were restarted + // and the types are already set and the strings are empty. - typeO = utils::expand_type_int(FLERR, typeO_str, Atom::ATOM, lmp); - typeH = utils::expand_type_int(FLERR, typeH_str, Atom::ATOM, lmp); - typeB = utils::expand_type_int(FLERR, typeB_str, Atom::BOND, lmp); - typeA = utils::expand_type_int(FLERR, typeA_str, Atom::ANGLE, lmp); + if (typeO_str.size() > 0) { + typeO = utils::expand_type_int(FLERR, typeO_str, Atom::ATOM, lmp); + typeH = utils::expand_type_int(FLERR, typeH_str, Atom::ATOM, lmp); + typeB = utils::expand_type_int(FLERR, typeB_str, Atom::BOND, lmp); + typeA = utils::expand_type_int(FLERR, typeA_str, Atom::ANGLE, lmp); + } PairCoulLong::coeff(narg, arg); } diff --git a/src/MOLECULE/pair_lj_cut_tip4p_cut.cpp b/src/MOLECULE/pair_lj_cut_tip4p_cut.cpp index 2119cfeb4e..1c1dd5d8b9 100644 --- a/src/MOLECULE/pair_lj_cut_tip4p_cut.cpp +++ b/src/MOLECULE/pair_lj_cut_tip4p_cut.cpp @@ -457,12 +457,15 @@ void PairLJCutTIP4PCut::coeff(int narg, char **arg) error->all(FLERR,"Incorrect args for pair coefficients"); if (!allocated) allocate(); - // set atom types from pair_style command + // set atom types from pair_style command unless we were restarted + // and the types are already set and the strings are empty. - typeO = utils::expand_type_int(FLERR, typeO_str, Atom::ATOM, lmp); - typeH = utils::expand_type_int(FLERR, typeH_str, Atom::ATOM, lmp); - typeB = utils::expand_type_int(FLERR, typeB_str, Atom::BOND, lmp); - typeA = utils::expand_type_int(FLERR, typeA_str, Atom::ANGLE, lmp); + if (typeO_str.size() > 0) { + typeO = utils::expand_type_int(FLERR, typeO_str, Atom::ATOM, lmp); + typeH = utils::expand_type_int(FLERR, typeH_str, Atom::ATOM, lmp); + typeB = utils::expand_type_int(FLERR, typeB_str, Atom::BOND, lmp); + typeA = utils::expand_type_int(FLERR, typeA_str, Atom::ANGLE, lmp); + } int ilo,ihi,jlo,jhi; utils::bounds(FLERR,arg[0],1,atom->ntypes,ilo,ihi,error); diff --git a/src/MOLECULE/pair_tip4p_cut.cpp b/src/MOLECULE/pair_tip4p_cut.cpp index a2031074f6..c7e21cd126 100644 --- a/src/MOLECULE/pair_tip4p_cut.cpp +++ b/src/MOLECULE/pair_tip4p_cut.cpp @@ -396,12 +396,15 @@ void PairTIP4PCut::coeff(int narg, char **arg) error->all(FLERR,"Incorrect args for pair coefficients"); if (!allocated) allocate(); - // set atom types from pair_style command + // set atom types from pair_style command unless we were restarted + // and the types are already set and the strings are empty. - typeO = utils::expand_type_int(FLERR, typeO_str, Atom::ATOM, lmp); - typeH = utils::expand_type_int(FLERR, typeH_str, Atom::ATOM, lmp); - typeB = utils::expand_type_int(FLERR, typeB_str, Atom::BOND, lmp); - typeA = utils::expand_type_int(FLERR, typeA_str, Atom::ANGLE, lmp); + if (typeO_str.size() > 0) { + typeO = utils::expand_type_int(FLERR, typeO_str, Atom::ATOM, lmp); + typeH = utils::expand_type_int(FLERR, typeH_str, Atom::ATOM, lmp); + typeB = utils::expand_type_int(FLERR, typeB_str, Atom::BOND, lmp); + typeA = utils::expand_type_int(FLERR, typeA_str, Atom::ANGLE, lmp); + } int ilo,ihi,jlo,jhi; utils::bounds(FLERR,arg[0],1,atom->ntypes,ilo,ihi,error); From fcaaca8304cadba310002fbf8193e62fa15eb0dc Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 13 Aug 2024 16:46:46 -0400 Subject: [PATCH 279/499] step LAMMPS-GUI version to 1.6.8 --- tools/lammps-gui/CMakeLists.txt | 2 +- tools/lammps-gui/lammps-gui.appdata.xml | 6 +++++- 2 files changed, 6 insertions(+), 2 deletions(-) diff --git a/tools/lammps-gui/CMakeLists.txt b/tools/lammps-gui/CMakeLists.txt index ce7805bc2e..3fd2e1e7d8 100644 --- a/tools/lammps-gui/CMakeLists.txt +++ b/tools/lammps-gui/CMakeLists.txt @@ -1,6 +1,6 @@ cmake_minimum_required(VERSION 3.16) -project(lammps-gui VERSION 1.6.7 LANGUAGES CXX) +project(lammps-gui VERSION 1.6.8 LANGUAGES CXX) set(CMAKE_AUTOUIC ON) set(CMAKE_AUTOMOC ON) diff --git a/tools/lammps-gui/lammps-gui.appdata.xml b/tools/lammps-gui/lammps-gui.appdata.xml index 1ceac968b1..32028f9ee1 100644 --- a/tools/lammps-gui/lammps-gui.appdata.xml +++ b/tools/lammps-gui/lammps-gui.appdata.xml @@ -54,9 +54,13 @@ + + + + - Add wizards for setting up LAMMPS tutorials + Add wizards for setting up LAMMPS tutorials and restart file inspector From 09af3e0facaa039f89b2d30e59ec05f2f70b8684 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 13 Aug 2024 16:47:17 -0400 Subject: [PATCH 280/499] initialize pointers in constructor. removed commented out code --- src/BPM/pair_bpm_spring.cpp | 4 +-- src/CG-SPICA/angle_spica.cpp | 4 +-- src/DPD-BASIC/pair_dpd_coul_slater_long.cpp | 4 ++- src/EXTRA-COMPUTE/compute_born_matrix.cpp | 3 ++- src/EXTRA-MOLECULE/bond_harmonic_restrain.cpp | 2 +- src/ML-POD/compute_pod_atom.cpp | 26 ++----------------- src/dump_image.cpp | 25 +++++++++--------- src/fix_ave_grid.cpp | 8 +++--- 8 files changed, 29 insertions(+), 47 deletions(-) diff --git a/src/BPM/pair_bpm_spring.cpp b/src/BPM/pair_bpm_spring.cpp index 01cee91b4c..3407e0274b 100644 --- a/src/BPM/pair_bpm_spring.cpp +++ b/src/BPM/pair_bpm_spring.cpp @@ -27,7 +27,7 @@ using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ -PairBPMSpring::PairBPMSpring(LAMMPS *_lmp) : Pair(_lmp) +PairBPMSpring::PairBPMSpring(LAMMPS *_lmp) : Pair(_lmp), k(nullptr), cut(nullptr), gamma(nullptr) { writedata = 1; } @@ -210,7 +210,7 @@ void PairBPMSpring::coeff(int narg, char **arg) void PairBPMSpring::init_style() { if (comm->ghost_velocity == 0) - error->all(FLERR,"Pair bpm/spring requires ghost atoms store velocity"); + error->all(FLERR, "Pair bpm/spring requires ghost atoms store velocity"); neighbor->add_request(this); } diff --git a/src/CG-SPICA/angle_spica.cpp b/src/CG-SPICA/angle_spica.cpp index bf86a6ec45..e315e20f13 100644 --- a/src/CG-SPICA/angle_spica.cpp +++ b/src/CG-SPICA/angle_spica.cpp @@ -44,8 +44,8 @@ static constexpr double SMALL = 0.001; /* ---------------------------------------------------------------------- */ AngleSPICA::AngleSPICA(LAMMPS *lmp) : - Angle(lmp), k(nullptr), theta0(nullptr), lj_type(nullptr), lj1(nullptr), lj2(nullptr), - lj3(nullptr), lj4(nullptr), rminsq(nullptr), emin(nullptr) + Angle(lmp), k(nullptr), theta0(nullptr), repscale(nullptr), lj_type(nullptr), lj1(nullptr), + lj2(nullptr), lj3(nullptr), lj4(nullptr), rminsq(nullptr), emin(nullptr) { repflag = 0; } diff --git a/src/DPD-BASIC/pair_dpd_coul_slater_long.cpp b/src/DPD-BASIC/pair_dpd_coul_slater_long.cpp index c4af283a9e..665249b0ba 100644 --- a/src/DPD-BASIC/pair_dpd_coul_slater_long.cpp +++ b/src/DPD-BASIC/pair_dpd_coul_slater_long.cpp @@ -42,12 +42,14 @@ static constexpr double EPSILON = 1.0e-10; /* ---------------------------------------------------------------------- */ PairDPDCoulSlaterLong::PairDPDCoulSlaterLong(LAMMPS *lmp) : - Pair(lmp), cut_dpd(nullptr), cut_dpdsq(nullptr), cut_slatersq(nullptr), + Pair(lmp), cut(nullptr), cut_dpd(nullptr), cut_dpdsq(nullptr), cut_slatersq(nullptr), a0(nullptr), gamma(nullptr), sigma(nullptr), random(nullptr) { writedata = 1; ewaldflag = pppmflag = 1; respa_enable = 0; + + cut_global = cut_coul = temperature = 0.0; } /* ---------------------------------------------------------------------- */ diff --git a/src/EXTRA-COMPUTE/compute_born_matrix.cpp b/src/EXTRA-COMPUTE/compute_born_matrix.cpp index 2e674409d1..26dcedcf55 100644 --- a/src/EXTRA-COMPUTE/compute_born_matrix.cpp +++ b/src/EXTRA-COMPUTE/compute_born_matrix.cpp @@ -113,7 +113,8 @@ static int constexpr albemunu[21][4] = { /* ---------------------------------------------------------------------- */ ComputeBornMatrix::ComputeBornMatrix(LAMMPS *lmp, int narg, char **arg) : - Compute(lmp, narg, arg), id_virial(nullptr), temp_x(nullptr), temp_f(nullptr) + Compute(lmp, narg, arg), values_local(nullptr), values_global(nullptr), list(nullptr), + id_virial(nullptr), compute_virial(nullptr), temp_x(nullptr), temp_f(nullptr) { if (narg < 3) error->all(FLERR, "Illegal compute born/matrix command"); diff --git a/src/EXTRA-MOLECULE/bond_harmonic_restrain.cpp b/src/EXTRA-MOLECULE/bond_harmonic_restrain.cpp index 87b6e5a80e..b4fe73c681 100644 --- a/src/EXTRA-MOLECULE/bond_harmonic_restrain.cpp +++ b/src/EXTRA-MOLECULE/bond_harmonic_restrain.cpp @@ -30,7 +30,7 @@ using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ -BondHarmonicRestrain::BondHarmonicRestrain(LAMMPS *_lmp) : Bond(_lmp), initial(nullptr) +BondHarmonicRestrain::BondHarmonicRestrain(LAMMPS *_lmp) : Bond(_lmp), k(nullptr), initial(nullptr) { writedata = 0; natoms = -1; diff --git a/src/ML-POD/compute_pod_atom.cpp b/src/ML-POD/compute_pod_atom.cpp index dde7dc7ef7..c35cd70324 100644 --- a/src/ML-POD/compute_pod_atom.cpp +++ b/src/ML-POD/compute_pod_atom.cpp @@ -35,7 +35,8 @@ enum { SCALAR, VECTOR, ARRAY }; ComputePODAtom::ComputePODAtom(LAMMPS *lmp, int narg, char **arg) : Compute(lmp, narg, arg), list(nullptr), podptr(nullptr), pod(nullptr), tmpmem(nullptr), - rij(nullptr), elements(nullptr), map(nullptr) + rij(nullptr), elements(nullptr), map(nullptr), ai(nullptr), aj(nullptr), ti(nullptr), + tj(nullptr) { int nargmin = 6; @@ -167,34 +168,11 @@ void ComputePODAtom::compute_peratom() for (int m = 0; m < Mdesc; m++) { int mk = m + Mdesc*k; pod[i][mk] = pd[k]*bd[m]; - // for (int n=0; n #include +#include #include using namespace LAMMPS_NS; @@ -51,22 +51,23 @@ using MathConst::DEG2RAD; static constexpr double BIG = 1.0e20; -enum{NUMERIC,ATOM,TYPE,ELEMENT,ATTRIBUTE}; -enum{SPHERE,LINE,TRI}; // also in some Body and Fix child classes -enum{STATIC,DYNAMIC}; -enum{NO=0,YES=1}; +enum { NUMERIC, ATOM, TYPE, ELEMENT, ATTRIBUTE }; +enum { SPHERE, LINE, TRI }; // also in some Body and Fix child classes +enum { STATIC, DYNAMIC }; +enum { NO = 0, YES = 1 }; /* ---------------------------------------------------------------------- */ DumpImage::DumpImage(LAMMPS *lmp, int narg, char **arg) : - DumpCustom(lmp, narg, arg), thetastr(nullptr), phistr(nullptr), cxstr(nullptr), - cystr(nullptr), czstr(nullptr), upxstr(nullptr), upystr(nullptr), upzstr(nullptr), - zoomstr(nullptr), diamtype(nullptr), diamelement(nullptr), - bdiamtype(nullptr), colortype(nullptr), colorelement(nullptr), bcolortype(nullptr), - avec_line(nullptr), avec_tri(nullptr), avec_body(nullptr), fixptr(nullptr), image(nullptr), - chooseghost(nullptr), bufcopy(nullptr) + DumpCustom(lmp, narg, arg), thetastr(nullptr), phistr(nullptr), cxstr(nullptr), cystr(nullptr), + czstr(nullptr), upxstr(nullptr), upystr(nullptr), upzstr(nullptr), zoomstr(nullptr), + diamtype(nullptr), diamelement(nullptr), bdiamtype(nullptr), colortype(nullptr), + colorelement(nullptr), bcolortype(nullptr), grid2d(nullptr), grid3d(nullptr), + id_grid_compute(nullptr), id_grid_fix(nullptr), grid_compute(nullptr), grid_fix(nullptr), + gbuf(nullptr), avec_line(nullptr), avec_tri(nullptr), avec_body(nullptr), fixptr(nullptr), + image(nullptr), chooseghost(nullptr), bufcopy(nullptr) { - if (binary || multiproc) error->all(FLERR,"Invalid dump image filename"); + if (binary || multiproc) error->all(FLERR, "Invalid dump image filename"); // force binary flag on to avoid corrupted output on Windows diff --git a/src/fix_ave_grid.cpp b/src/fix_ave_grid.cpp index a1e545a3cf..763fc897ef 100644 --- a/src/fix_ave_grid.cpp +++ b/src/fix_ave_grid.cpp @@ -451,10 +451,10 @@ void FixAveGrid::init() // check that grid sizes for all fields match grid size for this fix if (modegrid) { - Compute *compute; - Fix *fix; - Grid2d *grid2d; - Grid3d *grid3d; + Compute *compute = nullptr; + Fix *fix = nullptr; + Grid2d *grid2d = nullptr; + Grid3d *grid3d = nullptr; int nxtmp,nytmp,nztmp; From 56d0d7c1c253a7769075a8159df5f6e2bbf5b2ff Mon Sep 17 00:00:00 2001 From: jtclemm Date: Tue, 13 Aug 2024 15:28:06 -0600 Subject: [PATCH 281/499] Updating log file --- .../oxidation/log.17Apr2024.oxidation.g++.4 | 488 ------------------ .../oxidation/log.27Jun2024.oxidation.g++.4 | 486 +++++++++++++++++ 2 files changed, 486 insertions(+), 488 deletions(-) delete mode 100644 examples/rheo/oxidation/log.17Apr2024.oxidation.g++.4 create mode 100644 examples/rheo/oxidation/log.27Jun2024.oxidation.g++.4 diff --git a/examples/rheo/oxidation/log.17Apr2024.oxidation.g++.4 b/examples/rheo/oxidation/log.17Apr2024.oxidation.g++.4 deleted file mode 100644 index 92eb4aa94a..0000000000 --- a/examples/rheo/oxidation/log.17Apr2024.oxidation.g++.4 +++ /dev/null @@ -1,488 +0,0 @@ -LAMMPS (17 Apr 2024 - Development - patch_5May2020-18508-g3c0eaf6870-modified) -# ------ 2D oxidizing bar ------ # - -dimension 2 -units lj -atom_style hybrid rheo/thermal bond -boundary m m p -comm_modify vel yes -newton off - -region box block -60 60 0 80 -0.01 0.01 units box -create_box 3 box bond/types 2 extra/bond/per/atom 20 extra/special/per/atom 50 -Created orthogonal box = (-60 0 -0.01) to (60 80 0.01) - 2 by 2 by 1 MPI processor grid - -region lbar block -15 0 3 80 EDGE EDGE units box -region rbar block 0 15 3 80 EDGE EDGE units box -region bar union 2 lbar rbar -region floor block EDGE EDGE EDGE 3.0 EDGE EDGE units box - -lattice hex 1.0 -Lattice spacing in x,y,z = 1.0745699 1.8612097 1.0745699 -create_atoms 1 region bar -Created 2255 atoms - using lattice units in orthogonal box = (-60 0 -0.01) to (60 80 0.01) - create_atoms CPU = 0.001 seconds -create_atoms 3 region floor -Created 446 atoms - using lattice units in orthogonal box = (-60 0 -0.01) to (60 80 0.01) - create_atoms CPU = 0.000 seconds - -set region rbar type 2 -Setting atom values ... - 1148 settings made for type -group bar type 1 2 -2255 atoms in group bar -group rbar type 2 -1148 atoms in group rbar -group floor type 3 -446 atoms in group floor - -set group all sph/e 0.0 -Setting atom values ... - 2701 settings made for sph/e -set group all rheo/status 1 -Setting atom values ... - 2701 settings made for rheo/status - -# ------ Model parameters ------# - -variable cut equal 3.0 -variable n equal 1.0 -variable rho0 equal 1.0 -variable cs equal 1.0 -variable mp equal ${rho0}/${n} -variable mp equal 1/${n} -variable mp equal 1/1 -variable zeta equal 0.05 -variable kappa equal 0.1*${rho0}/${mp} -variable kappa equal 0.1*1/${mp} -variable kappa equal 0.1*1/1 -variable dt_max equal 0.1*${cut}/${cs}/3 -variable dt_max equal 0.1*3/${cs}/3 -variable dt_max equal 0.1*3/1/3 -variable eta equal 0.05 -variable Cv equal 1.0 -variable L equal 0.1 -variable Tf equal 1.0 - -mass * ${mp} -mass * 1 -timestep 0.1 - -pair_style hybrid/overlay rheo ${cut} artificial/visc ${zeta} rheo/solid -pair_style hybrid/overlay rheo 3 artificial/visc ${zeta} rheo/solid -pair_style hybrid/overlay rheo 3 artificial/visc 0.05 rheo/solid -pair_coeff * * rheo -pair_coeff * * rheo/solid 1.0 1.0 1.0 - -special_bonds lj 0.0 1.0 1.0 coul 0.0 1.0 1.0 -Finding 1-2 1-3 1-4 neighbors ... - special bond factors lj: 0 1 1 - special bond factors coul: 0 1 1 - 0 = max # of 1-2 neighbors - 101 = max # of special neighbors - special bonds CPU = 0.000 seconds -create_bonds many bar bar 1 0 1.5 -Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule -Neighbor list info ... - update: every = 1 steps, delay = 0 steps, check = yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 3.3 - ghost atom cutoff = 3.3 - binsize = 1.65, bins = 73 49 1 - 3 neighbor lists, perpetual/occasional/extra = 2 1 0 - (1) command create_bonds, occasional - attributes: full, newton off - pair build: full/bin - stencil: full/bin/2d - bin: standard - (2) pair rheo, perpetual - attributes: half, newton off - pair build: half/bin/newtoff - stencil: full/bin/2d - bin: standard - (3) pair rheo/solid, perpetual, trim from (2) - attributes: half, newton off, cut 1.3 - pair build: trim - stencil: none - bin: none -Added 6547 bonds, new total = 6547 -Finding 1-2 1-3 1-4 neighbors ... - special bond factors lj: 0 1 1 - special bond factors coul: 0 1 1 - 6 = max # of 1-2 neighbors - 101 = max # of special neighbors - special bonds CPU = 0.000 seconds -special_bonds lj 0.0 1.0 1.0 coul 1.0 1.0 1.0 - -bond_style hybrid bpm/spring rheo/shell t/form 100 -bond_coeff 1 bpm/spring 1.0 1.0 1.0 -bond_coeff 2 rheo/shell 0.2 0.2 0.1 - -# ------ Apply dynamics ------# - -# Note: surface detection is not performed on solid bodies, so cannot use surface property -compute coord all rheo/property/atom coordination -variable surf atom c_coord<22 -group surf dynamic all var surf every 10 -dynamic group surf defined - -fix 1 all rheo ${cut} quintic 0 thermal shift surface/detection coordination 22 8 -fix 1 all rheo 3 quintic 0 thermal shift surface/detection coordination 22 8 -fix 2 all rheo/viscosity * constant ${eta} -fix 2 all rheo/viscosity * constant 0.05 -fix 3 all rheo/pressure * linear -fix 4 all rheo/thermal conductivity * constant ${kappa} specific/heat * constant ${Cv} Tfreeze * constant ${Tf} latent/heat * constant ${L} react 1.5 1 -fix 4 all rheo/thermal conductivity * constant 0.1 specific/heat * constant ${Cv} Tfreeze * constant ${Tf} latent/heat * constant ${L} react 1.5 1 -fix 4 all rheo/thermal conductivity * constant 0.1 specific/heat * constant 1 Tfreeze * constant ${Tf} latent/heat * constant ${L} react 1.5 1 -fix 4 all rheo/thermal conductivity * constant 0.1 specific/heat * constant 1 Tfreeze * constant 1 latent/heat * constant ${L} react 1.5 1 -fix 4 all rheo/thermal conductivity * constant 0.1 specific/heat * constant 1 Tfreeze * constant 1 latent/heat * constant 0.1 react 1.5 1 - -fix 5 rbar rheo/oxidation 1.5 2 1.0 -fix 6 all wall/harmonic ylo EDGE 2.0 1.0 1.0 -fix 7 all gravity 5e-5 vector 0 -1 0 -fix 8 floor setforce 0.0 0.0 0.0 -fix 9 surf add/heat linear 1.1 0.05 -fix 10 floor add/heat constant 0 overwrite yes # fix the temperature of the floor -fix 11 all enforce2d - -compute surf all rheo/property/atom surface -compute rho all rheo/property/atom rho -compute phase all rheo/property/atom phase -compute status all rheo/property/atom status -compute temp all rheo/property/atom temperature -compute eng all rheo/property/atom energy -compute nbond_shell all rheo/property/atom nbond/shell -compute nbond_solid all nbond/atom bond/type 1 - -# ------ Output & Run ------ # - -thermo 200 -thermo_style custom step time ke press atoms - -dump 1 all custom 200 atomDump id type x y vx vy fx fy c_phase c_temp c_eng c_nbond_solid c_nbond_shell c_rho c_surf c_status - -run 40000 - -CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE - -Your simulation uses code contributions which should be cited: - -- BPM bond style: doi:10.1039/D3SM01373A - -@Article{Clemmer2024, - author = {Clemmer, Joel T. and Monti, Joseph M. and Lechman, Jeremy B.}, - title = {A soft departure from jamming: the compaction of deformable - granular matter under high pressures}, - journal = {Soft Matter}, - year = 2024, - volume = 20, - number = 8, - pages = {1702--1718} -} - -- @article{PalermoInPrep, - journal = {in prep}, - title = {RHEO: A Hybrid Mesh-Free Model Framework for Dynamic Multi-Phase Flows}, - year = {2024}, - author = {Eric T. Palermo and Ki T. Wolf and Joel T. Clemmer and Thomas C. O'Connor}, -} - -- @article{ApplMathModel.130.310, - title = {A hybrid smoothed-particle hydrodynamics model of oxide skins on molten aluminum}, - journal = {Applied Mathematical Modelling}, - volume = {130}, - pages = {310-326}, - year = {2024}, - issn = {0307-904X}, - doi = {https://doi.org/10.1016/j.apm.2024.02.027}, - author = {Joel T. Clemmer and Flint Pierce and Thomas C. O'Connor and Thomas D. Nevins and Elizabeth M.C. Jones and Jeremy B. Lechman and John Tencer}, -} - -CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE - -Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule -Neighbor list info ... - update: every = 1 steps, delay = 0 steps, check = yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 3.3 - ghost atom cutoff = 3.3 - binsize = 1.65, bins = 73 49 1 - 8 neighbor lists, perpetual/occasional/extra = 7 1 0 - (1) pair rheo, perpetual, half/full from (3) - attributes: half, newton off - pair build: halffull/newtoff - stencil: none - bin: none - (2) pair rheo/solid, perpetual, trim from (4) - attributes: half, newton off, cut 1.3 - pair build: trim - stencil: none - bin: none - (3) compute RHEO/KERNEL, perpetual - attributes: full, newton off - pair build: full/bin - stencil: full/bin/2d - bin: standard - (4) compute RHEO/GRAD, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (5) compute RHEO/VSHIFT, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (6) compute RHEO/SURFACE, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (7) fix rheo/thermal, occasional, trim from (4) - attributes: half, newton off, cut 3 - pair build: trim - stencil: none - bin: none - (8) fix rheo/oxidation, perpetual, trim from (3) - attributes: full, newton off, cut 1.8 - pair build: trim - stencil: none - bin: none -Per MPI rank memory allocation (min/avg/max) = 25.96 | 25.96 | 25.96 Mbytes - Step Time KinEng Press Atoms - 0 0 0 0 2701 - 200 20 4.1743799e-07 1.1743617e-07 2701 - 400 40 1.6697519e-06 4.6974469e-07 2701 - 600 60 3.7127333e-06 1.0646825e-05 2701 - 800 80 4.6683656e-06 0.00015182605 2701 - 1000 100 4.7368707e-06 0.00028128761 2701 - 1200 120 3.4384322e-06 0.00045913378 2701 - 1400 140 1.4119866e-06 0.00055627091 2701 - 1600 160 4.4114517e-07 0.00058247308 2701 - 1800 180 4.8289229e-07 0.0005510948 2701 - 2000 200 1.8494183e-06 0.00048386222 2701 - 2200 220 3.3319816e-06 0.00037903264 2701 - 2400 240 3.8128922e-06 0.00024115906 2701 - 2600 260 3.1943401e-06 9.727407e-05 2701 - 2800 280 1.6172816e-06 -2.632162e-05 2701 - 3000 300 3.6100709e-07 -8.5761867e-05 2701 - 3200 320 1.4745502e-07 -5.9204127e-05 2701 - 3400 340 8.3369782e-07 8.8312464e-07 2701 - 3600 360 2.0484052e-06 5.8521477e-05 2701 - 3800 380 3.1639387e-06 0.0001685663 2701 - 4000 400 3.1692907e-06 0.00026875988 2701 - 4200 420 2.391933e-06 0.00038621787 2701 - 4400 440 1.1964404e-06 0.00048901286 2701 - 4600 460 4.0508824e-07 0.00051863639 2701 - 4800 480 5.4908507e-07 0.00049263754 2701 - 5000 500 1.3139665e-06 0.00041984264 2701 - 5200 520 2.1939161e-06 0.00033095351 2701 - 5400 540 2.3687031e-06 0.00022422981 2701 - 5600 560 1.8280882e-06 0.00011544328 2701 - 5800 580 8.8610517e-07 2.9307791e-05 2701 - 6000 600 2.0989359e-07 -1.7340941e-05 2701 - 6200 620 2.8658301e-07 -8.1237835e-06 2701 - 6400 640 9.7636239e-07 4.3755922e-05 2701 - 6600 660 1.891303e-06 0.0001185719 2701 - 6800 680 2.4149904e-06 0.00020830273 2701 - 7000 700 2.3174953e-06 0.00030114767 2701 - 7200 720 1.7918612e-06 0.00037821537 2701 - 7400 740 1.2114987e-06 0.0004233475 2701 - 7600 760 9.9661553e-07 0.00042958263 2701 - 7800 780 1.1552559e-06 0.00039944618 2701 - 8000 800 1.5249138e-06 0.00034034478 2701 - 8200 820 1.7453861e-06 0.00026826463 2701 - 8400 840 1.6259021e-06 0.00019131768 2701 - 8600 860 1.2612805e-06 0.0001162957 2701 - 8800 880 8.6964518e-07 7.1771506e-05 2701 - 9000 900 7.6892472e-07 5.6170687e-05 2701 - 9200 920 1.0780045e-06 7.1925995e-05 2701 - 9400 940 1.6514902e-06 0.00011635293 2701 - 9600 960 2.1891377e-06 0.00017599885 2701 - 9800 980 2.4551701e-06 0.00024127934 2701 - 10000 1000 2.4277051e-06 0.00029918622 2701 - 10200 1020 2.2655987e-06 0.00034067996 2701 - 10400 1040 2.1767207e-06 0.00035598133 2701 - 10600 1060 2.2796719e-06 0.00034359076 2701 - 10800 1080 2.4884225e-06 0.00030749714 2701 - 11000 1100 2.6387215e-06 0.00025725198 2701 - 11200 1120 2.5968908e-06 0.00020170699 2701 - 11400 1140 2.4108931e-06 0.00015185858 2701 - 11600 1160 2.2375166e-06 0.00011800349 2701 - 11800 1180 2.2407196e-06 0.00010646971 2701 - 12000 1200 2.4845263e-06 0.00011817498 2701 - 12200 1220 2.8733204e-06 0.00015013186 2701 - 12400 1240 3.2437087e-06 0.00019211975 2701 - 12600 1260 3.4732728e-06 0.00023620276 2701 - 12800 1280 3.5836611e-06 0.00027352269 2701 - 13000 1300 3.6592211e-06 0.00029533734 2701 - 13200 1320 3.782506e-06 0.00030032559 2701 - 13400 1340 3.9807086e-06 0.00028395722 2701 - 13600 1360 4.2023176e-06 0.00025390325 2701 - 13800 1380 4.3559781e-06 0.00021794236 2701 - 14000 1400 4.4273371e-06 0.00018026034 2701 - 14200 1420 4.49867e-06 0.0001526569 2701 - 14400 1440 4.6591574e-06 0.00013707051 2701 - 14600 1460 4.9589583e-06 0.00013803875 2701 - 14800 1480 5.3859375e-06 0.00015455425 2701 - 15000 1500 5.8639557e-06 0.00017954785 2701 - 15200 1520 6.3075561e-06 0.0002084257 2701 - 15400 1540 6.7022179e-06 0.0002347669 2701 - 15600 1560 7.0789688e-06 0.00025020766 2701 - 15800 1580 7.4734777e-06 0.00025394845 2701 - 16000 1600 7.8884743e-06 0.00024571725 2701 - 16200 1620 8.3224059e-06 0.00022706648 2701 - 16400 1640 8.7337783e-06 0.00020320706 2701 - 16600 1660 9.1454649e-06 0.00017824346 2701 - 16800 1680 9.5948793e-06 0.00015961835 2701 - 17000 1700 1.0106407e-05 0.00015135471 2701 - 17200 1720 1.0707273e-05 0.00015166884 2701 - 17400 1740 1.1392597e-05 0.0001645916 2701 - 17600 1760 1.2118829e-05 0.00018119729 2701 - 17800 1780 1.2846056e-05 0.0002003616 2701 - 18000 1800 1.3555288e-05 0.00021585952 2701 - 18200 1820 1.4301024e-05 0.00022290158 2701 - 18400 1840 1.5089217e-05 0.00021970192 2701 - 18600 1860 1.5902351e-05 0.00020911128 2701 - 18800 1880 1.6753175e-05 0.00019278718 2701 - 19000 1900 1.7602996e-05 0.00017584076 2701 - 19200 1920 1.8479378e-05 0.00016206226 2701 - 19400 1940 1.9421603e-05 0.00015575677 2701 - 19600 1960 2.0477421e-05 0.00015687558 2701 - 19800 1980 2.1617288e-05 0.00016424998 2701 - 20000 2000 2.2814347e-05 0.00017466664 2701 - 20200 2020 2.4029097e-05 0.00018647149 2701 - 20400 2040 2.5255953e-05 0.00019516077 2701 - 20600 2060 2.649418e-05 0.00019906384 2701 - 20800 2080 2.7755897e-05 0.00019630586 2701 - 21000 2100 2.9067854e-05 0.00018674721 2701 - 21200 2120 3.0396477e-05 0.0001758048 2701 - 21400 2140 3.1759719e-05 0.00016782801 2701 - 21600 2160 3.3193597e-05 0.00016324138 2701 - 21800 2180 3.4729384e-05 0.00016124274 2701 - 22000 2200 3.6367594e-05 0.00016437457 2701 - 22200 2220 3.8095131e-05 0.00017015573 2701 - 22400 2240 3.9867003e-05 0.00017649465 2701 - 22600 2260 4.169511e-05 0.00018111374 2701 - 22800 2280 4.3566134e-05 0.00018104136 2701 - 23000 2300 4.5461538e-05 0.00017822707 2701 - 23200 2320 4.7377333e-05 0.00017285066 2701 - 23400 2340 4.9354403e-05 0.00016826524 2701 - 23600 2360 5.1399791e-05 0.00016517913 2701 - 23800 2380 5.3510931e-05 0.00016299649 2701 - 24000 2400 5.5681048e-05 0.00016256674 2701 - 24200 2420 5.7902429e-05 0.00016513449 2701 - 24400 2440 6.0216049e-05 0.00016895109 2701 - 24600 2460 6.270982e-05 0.00016946227 2701 - 24800 2480 6.5390117e-05 0.00016589426 2701 - 25000 2500 6.8121899e-05 0.00016241676 2701 - 25200 2520 7.0947331e-05 0.00015624292 2701 - 25400 2540 7.4304148e-05 0.0001449537 2701 - 25600 2560 7.7745077e-05 0.00013179658 2701 - 25800 2580 8.0739829e-05 0.00013098838 2701 - 26000 2600 8.3827874e-05 0.00014278841 2701 - 26200 2620 8.7060677e-05 0.00015381649 2701 - 26400 2640 9.0266508e-05 0.00016130999 2701 - 26600 2660 9.3339049e-05 0.00016908268 2701 - 26800 2680 9.6347013e-05 0.00016771087 2701 - 27000 2700 9.9294711e-05 0.00016577315 2701 - 27200 2720 0.00010230007 0.0001670893 2701 - 27400 2740 0.00010547172 0.00016569077 2701 - 27600 2760 0.00010872426 0.00016506303 2701 - 27800 2780 0.00011201844 0.00016482702 2701 - 28000 2800 0.00011532129 0.00016694886 2701 - 28200 2820 0.00011869854 0.00016163005 2701 - 28400 2840 0.00012209747 0.00015339281 2701 - 28600 2860 0.00012549322 0.00014765883 2701 - 28800 2880 0.00012898685 0.00014241765 2701 - 29000 2900 0.00013259039 0.00014215724 2701 - 29200 2920 0.00013628209 0.00014881155 2701 - 29400 2940 0.00014001213 0.00015671333 2701 - 29600 2960 0.00014379216 0.00016446215 2701 - 29800 2980 0.00014764687 0.0001639602 2701 - 30000 3000 0.00015142301 0.00015664816 2701 - 30200 3020 0.00015496407 0.00015545099 2701 - 30400 3040 0.00015797338 0.00015368625 2701 - 30600 3060 0.00016042141 0.00015679918 2701 - 30800 3080 0.00016244716 0.00016093678 2701 - 31000 3100 0.00016202247 0.00016066954 2701 - 31200 3120 0.0001613312 0.00015932059 2701 - 31400 3140 0.00016274961 0.00015988567 2701 - 31600 3160 0.00016541518 0.00015724809 2701 - 31800 3180 0.00016809362 0.00015498827 2701 - 32000 3200 0.00017067801 0.00014830489 2701 - 32200 3220 0.00017333906 0.00014371345 2701 - 32400 3240 0.0001759011 0.00014421259 2701 - 32600 3260 0.00017849952 0.00014228443 2701 - 32800 3280 0.00017801812 0.00014117391 2701 - 33000 3300 0.00017718857 0.00014644675 2701 - 33200 3320 0.00017833666 0.0001291286 2701 - 33400 3340 0.000178576 0.00014878558 2701 - 33600 3360 0.00017846711 0.00013905481 2701 - 33800 3380 0.00017822937 0.00015535996 2701 - 34000 3400 0.00017899663 0.00016094303 2701 - 34200 3420 0.00017924661 0.00015017553 2701 - 34400 3440 0.00018024855 0.00014723549 2701 - 34600 3460 0.00018143865 0.00013903131 2701 - 34800 3480 0.00018258173 0.00013722112 2701 - 35000 3500 0.00018404873 0.00014675949 2701 - 35200 3520 0.00018538521 0.00015108242 2701 - 35400 3540 0.00018669649 0.00014564852 2701 - 35600 3560 0.00018814608 0.00013762161 2701 - 35800 3580 0.00018967415 0.00014602307 2701 - 36000 3600 0.00019146735 0.000126909 2701 - 36200 3620 0.00019414036 0.00012384379 2701 - 36400 3640 0.00019613057 0.00011059573 2701 - 36600 3660 0.00019897104 0.00013621801 2701 - 36800 3680 0.00020169688 0.00013665462 2701 - 37000 3700 0.00020447655 0.00013929258 2701 - 37200 3720 0.00020711105 0.0001363895 2701 - 37400 3740 0.00021077854 0.00013610672 2701 - 37600 3760 0.00021303084 0.00015051235 2701 - 37800 3780 0.00021619561 0.00012664801 2701 - 38000 3800 0.0002194018 0.00012808247 2701 - 38200 3820 0.00022242646 0.0001360174 2701 - 38400 3840 0.00022531568 0.00013311221 2701 - 38600 3860 0.00022821731 0.00013523939 2701 - 38800 3880 0.000231228 0.00014090695 2701 - 39000 3900 0.00023404038 0.00013661835 2701 - 39200 3920 0.00023755044 0.00013659469 2701 - 39400 3940 0.00024009059 0.00012097907 2701 - 39600 3960 0.0002432098 9.7877876e-05 2701 - 39800 3980 0.00024475294 0.0001164688 2701 - 40000 4000 0.00024171274 0.00012432219 2701 -Loop time of 192.659 on 4 procs for 40000 steps with 2701 atoms - -Performance: 1793840.118 tau/day, 207.620 timesteps/s, 560.783 katom-step/s -99.6% CPU use with 4 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 16.881 | 24.402 | 30.74 | 114.6 | 12.67 -Bond | 1.1126 | 1.8917 | 2.6935 | 43.3 | 0.98 -Neigh | 35.387 | 35.508 | 35.625 | 1.5 | 18.43 -Comm | 1.5499 | 1.6694 | 1.8006 | 7.4 | 0.87 -Output | 0.99755 | 1.0072 | 1.0165 | 0.8 | 0.52 -Modify | 120.6 | 127.43 | 135.54 | 54.8 | 66.14 -Other | | 0.7553 | | | 0.39 - -Nlocal: 675.25 ave 1373 max 7 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Nghost: 103 ave 163 max 50 min -Histogram: 2 0 0 0 0 0 0 0 1 1 -Neighs: 10509 ave 21592 max 126 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -FullNghs: 20367 ave 41981 max 141 min -Histogram: 2 0 0 0 0 0 0 0 0 2 - -Total # of neighbors = 81468 -Ave neighs/atom = 30.162162 -Ave special neighs/atom = 1.6593854 -Neighbor list builds = 39932 -Dangerous builds = 0 - -Total wall time: 0:03:12 diff --git a/examples/rheo/oxidation/log.27Jun2024.oxidation.g++.4 b/examples/rheo/oxidation/log.27Jun2024.oxidation.g++.4 new file mode 100644 index 0000000000..b6b8fab6dc --- /dev/null +++ b/examples/rheo/oxidation/log.27Jun2024.oxidation.g++.4 @@ -0,0 +1,486 @@ +LAMMPS (27 Jun 2024) +# ------ 2D oxidizing bar ------ # + +dimension 2 +units lj +atom_style hybrid rheo/thermal bond +boundary m m p +comm_modify vel yes +newton off + +region box block -60 60 0 80 -0.01 0.01 units box +create_box 3 box bond/types 2 extra/bond/per/atom 20 extra/special/per/atom 50 +Created orthogonal box = (-60 0 -0.01) to (60 80 0.01) + 2 by 2 by 1 MPI processor grid + +region lbar block -15 0 3 80 EDGE EDGE units box +region rbar block 0 15 3 80 EDGE EDGE units box +region bar union 2 lbar rbar +region floor block EDGE EDGE EDGE 3.0 EDGE EDGE units box + +lattice hex 1.0 +Lattice spacing in x,y,z = 1.0745699 1.8612097 1.0745699 +create_atoms 1 region bar +Created 2255 atoms + using lattice units in orthogonal box = (-60 0 -0.01) to (60 80 0.01) + create_atoms CPU = 0.004 seconds +create_atoms 3 region floor +Created 446 atoms + using lattice units in orthogonal box = (-60 0 -0.01) to (60 80 0.01) + create_atoms CPU = 0.000 seconds + +set region rbar type 2 +Setting atom values ... + 1148 settings made for type +group bar type 1 2 +2255 atoms in group bar +group rbar type 2 +1148 atoms in group rbar +group floor type 3 +446 atoms in group floor + +set group all sph/e 0.0 +Setting atom values ... + 2701 settings made for sph/e +set group all rheo/status 1 +Setting atom values ... + 2701 settings made for rheo/status + +# ------ Model parameters ------# + +variable cut equal 3.0 +variable n equal 1.0 +variable rho0 equal 1.0 +variable cs equal 1.0 +variable mp equal ${rho0}/${n} +variable mp equal 1/${n} +variable mp equal 1/1 +variable zeta equal 0.05 +variable kappa equal 0.1*${rho0}/${mp} +variable kappa equal 0.1*1/${mp} +variable kappa equal 0.1*1/1 +variable dt_max equal 0.1*${cut}/${cs}/3 +variable dt_max equal 0.1*3/${cs}/3 +variable dt_max equal 0.1*3/1/3 +variable eta equal 0.05 +variable Cv equal 1.0 +variable L equal 0.1 +variable Tf equal 1.0 + +mass * ${mp} +mass * 1 +timestep 0.1 + +pair_style hybrid/overlay rheo ${cut} artificial/visc ${zeta} rheo/solid +pair_style hybrid/overlay rheo 3 artificial/visc ${zeta} rheo/solid +pair_style hybrid/overlay rheo 3 artificial/visc 0.05 rheo/solid +pair_coeff * * rheo +pair_coeff * * rheo/solid 1.0 1.0 1.0 + +special_bonds lj 0.0 1.0 1.0 coul 0.0 1.0 1.0 +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 1 1 + special bond factors coul: 0 1 1 + 0 = max # of 1-2 neighbors + 101 = max # of special neighbors + special bonds CPU = 0.000 seconds +create_bonds many bar bar 1 0 1.5 +Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 3.3 + ghost atom cutoff = 3.3 + binsize = 1.65, bins = 73 49 1 + 3 neighbor lists, perpetual/occasional/extra = 2 1 0 + (1) command create_bonds, occasional + attributes: full, newton off + pair build: full/bin + stencil: full/bin/2d + bin: standard + (2) pair rheo, perpetual + attributes: half, newton off + pair build: half/bin/newtoff + stencil: full/bin/2d + bin: standard + (3) pair rheo/solid, perpetual, trim from (2) + attributes: half, newton off, cut 1.3 + pair build: trim + stencil: none + bin: none +Added 6547 bonds, new total = 6547 +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 1 1 + special bond factors coul: 0 1 1 + 6 = max # of 1-2 neighbors + 101 = max # of special neighbors + special bonds CPU = 0.000 seconds +special_bonds lj 0.0 1.0 1.0 coul 1.0 1.0 1.0 + +bond_style hybrid bpm/spring rheo/shell t/form 100 +bond_coeff 1 bpm/spring 1.0 1.0 1.0 +bond_coeff 2 rheo/shell 0.2 0.2 0.1 + +# ------ Apply dynamics ------# + +# Note: surface detection is not performed on solid bodies, so cannot use surface property +compute coord all rheo/property/atom coordination +variable surf atom c_coord<22 +group surf dynamic all var surf every 10 +dynamic group surf defined + +fix 1 all rheo ${cut} quintic 0 thermal shift surface/detection coordination 22 8 +fix 1 all rheo 3 quintic 0 thermal shift surface/detection coordination 22 8 +fix 2 all rheo/viscosity * constant ${eta} +fix 2 all rheo/viscosity * constant 0.05 +fix 3 all rheo/pressure * linear +fix 4 all rheo/thermal conductivity * constant ${kappa} specific/heat * constant ${Cv} Tfreeze * constant ${Tf} latent/heat * constant ${L} react 1.5 1 +fix 4 all rheo/thermal conductivity * constant 0.1 specific/heat * constant ${Cv} Tfreeze * constant ${Tf} latent/heat * constant ${L} react 1.5 1 +fix 4 all rheo/thermal conductivity * constant 0.1 specific/heat * constant 1 Tfreeze * constant ${Tf} latent/heat * constant ${L} react 1.5 1 +fix 4 all rheo/thermal conductivity * constant 0.1 specific/heat * constant 1 Tfreeze * constant 1 latent/heat * constant ${L} react 1.5 1 +fix 4 all rheo/thermal conductivity * constant 0.1 specific/heat * constant 1 Tfreeze * constant 1 latent/heat * constant 0.1 react 1.5 1 + +fix 5 rbar rheo/oxidation 1.5 2 1.0 +fix 6 all wall/harmonic ylo EDGE 2.0 1.0 1.0 +fix 7 all gravity 5e-5 vector 0 -1 0 +fix 8 floor setforce 0.0 0.0 0.0 +fix 9 surf add/heat linear 1.1 0.5 +fix 10 floor add/heat constant 0 overwrite yes # fix the temperature of the floor +fix 11 all enforce2d + +compute surf all rheo/property/atom surface +compute rho all rheo/property/atom rho +compute phase all rheo/property/atom phase +compute temp all rheo/property/atom temperature +compute eng all rheo/property/atom energy +compute nbond_shell all rheo/property/atom nbond/shell +compute nbond_solid all nbond/atom bond/type 1 + +# ------ Output & Run ------ # + +thermo 200 +thermo_style custom step time ke press atoms + +#dump 1 all custom 200 atomDump id type x y vx vy fx fy c_phase c_temp c_eng c_nbond_solid c_nbond_shell c_rho c_surf + +run 40000 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- BPM bond style: doi:10.1039/D3SM01373A + +@Article{Clemmer2024, + author = {Clemmer, Joel T. and Monti, Joseph M. and Lechman, Jeremy B.}, + title = {A soft departure from jamming: the compaction of deformable + granular matter under high pressures}, + journal = {Soft Matter}, + year = 2024, + volume = 20, + number = 8, + pages = {1702--1718} +} + +- @article{PalermoInPrep, + journal = {in prep}, + title = {RHEO: A Hybrid Mesh-Free Model Framework for Dynamic Multi-Phase Flows}, + year = {2024}, + author = {Eric T. Palermo and Ki T. Wolf and Joel T. Clemmer and Thomas C. O'Connor}, +} + +- @article{ApplMathModel.130.310, + title = {A hybrid smoothed-particle hydrodynamics model of oxide skins on molten aluminum}, + journal = {Applied Mathematical Modelling}, + volume = {130}, + pages = {310-326}, + year = {2024}, + issn = {0307-904X}, + doi = {https://doi.org/10.1016/j.apm.2024.02.027}, + author = {Joel T. Clemmer and Flint Pierce and Thomas C. O'Connor and Thomas D. Nevins and Elizabeth M.C. Jones and Jeremy B. Lechman and John Tencer}, +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 3.3 + ghost atom cutoff = 3.3 + binsize = 1.65, bins = 73 49 1 + 8 neighbor lists, perpetual/occasional/extra = 7 1 0 + (1) pair rheo, perpetual, half/full from (3) + attributes: half, newton off + pair build: halffull/newtoff + stencil: none + bin: none + (2) pair rheo/solid, perpetual, trim from (4) + attributes: half, newton off, cut 1.3 + pair build: trim + stencil: none + bin: none + (3) compute RHEO/KERNEL, perpetual + attributes: full, newton off + pair build: full/bin + stencil: full/bin/2d + bin: standard + (4) compute RHEO/GRAD, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (5) compute RHEO/VSHIFT, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (6) compute RHEO/SURFACE, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (7) fix rheo/thermal, occasional, trim from (4) + attributes: half, newton off, cut 3 + pair build: trim + stencil: none + bin: none + (8) fix rheo/oxidation, perpetual, trim from (3) + attributes: full, newton off, cut 1.8 + pair build: trim + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 25.96 | 25.96 | 25.96 Mbytes + Step Time KinEng Press Atoms + 0 0 0 0 2701 + 200 20 4.1737457e-07 1.298459e-07 2701 + 400 40 1.6692448e-06 4.9223021e-07 2701 + 600 60 3.7115752e-06 1.0476692e-05 2701 + 800 80 4.678922e-06 0.00015017477 2701 + 1000 100 4.7534549e-06 0.00027967322 2701 + 1200 120 3.4532974e-06 0.00045908503 2701 + 1400 140 1.4159611e-06 0.00055855688 2701 + 1600 160 4.5151976e-07 0.00058351591 2701 + 1800 180 5.1656107e-07 0.00055163637 2701 + 2000 200 1.882995e-06 0.00048349046 2701 + 2200 220 3.3481991e-06 0.00037790487 2701 + 2400 240 3.8173347e-06 0.00023972848 2701 + 2600 260 3.1832818e-06 9.5696995e-05 2701 + 2800 280 1.5994934e-06 -2.7484809e-05 2701 + 3000 300 3.573403e-07 -8.56391e-05 2701 + 3200 320 1.6485893e-07 -5.6974248e-05 2701 + 3400 340 8.5665044e-07 3.473389e-06 2701 + 3600 360 2.0801421e-06 5.7938582e-05 2701 + 3800 380 3.1934959e-06 0.00016746888 2701 + 4000 400 3.2540476e-06 0.00026471904 2701 + 4200 420 2.5603544e-06 0.00037699521 2701 + 4400 440 1.4309318e-06 0.00047456272 2701 + 4600 460 6.5231009e-07 0.00050551979 2701 + 4800 480 6.9010626e-07 0.00048100816 2701 + 5000 500 1.2663499e-06 0.00042166061 2701 + 5200 520 2.0653769e-06 0.00033547376 2701 + 5400 540 2.2709253e-06 0.00023015884 2701 + 5600 560 1.7864994e-06 0.00013378564 2701 + 5800 580 9.5638493e-07 4.4666688e-05 2701 + 6000 600 3.0331342e-07 -1.884252e-06 2701 + 6200 620 3.451498e-07 8.3090163e-07 2701 + 6400 640 9.5098597e-07 4.7759688e-05 2701 + 6600 660 1.8169765e-06 0.00011801205 2701 + 6800 680 2.3723951e-06 0.00019823562 2701 + 7000 700 2.3542553e-06 0.00028873701 2701 + 7200 720 1.9132157e-06 0.00036386547 2701 + 7400 740 1.4123115e-06 0.00040731263 2701 + 7600 760 1.2422941e-06 0.00041151319 2701 + 7800 780 1.4355275e-06 0.00038364583 2701 + 8000 800 1.7835754e-06 0.00032724239 2701 + 8200 820 1.961321e-06 0.00025932051 2701 + 8400 840 1.8005786e-06 0.00018763659 2701 + 8600 860 1.4274768e-06 0.00012392727 2701 + 8800 880 1.075959e-06 8.1241673e-05 2701 + 9000 900 1.014674e-06 7.0104531e-05 2701 + 9200 920 1.3155353e-06 8.7991534e-05 2701 + 9400 940 1.815649e-06 0.00012975516 2701 + 9600 960 2.2699387e-06 0.0001861001 2701 + 9800 980 2.4916284e-06 0.00024375475 2701 + 10000 1000 2.4741893e-06 0.00029466715 2701 + 10200 1020 2.3835838e-06 0.00032733587 2701 + 10400 1040 2.3816351e-06 0.00033659466 2701 + 10600 1060 2.5177605e-06 0.00032136429 2701 + 10800 1080 2.6973866e-06 0.00028678114 2701 + 11000 1100 2.8219278e-06 0.00023889501 2701 + 11200 1120 2.794743e-06 0.00019226876 2701 + 11400 1140 2.667182e-06 0.00015100316 2701 + 11600 1160 2.5918212e-06 0.00012484649 2701 + 11800 1180 2.6802845e-06 0.00011912201 2701 + 12000 1200 2.9620111e-06 0.00013336302 2701 + 12200 1220 3.3281225e-06 0.00016262605 2701 + 12400 1240 3.6587842e-06 0.00020175308 2701 + 12600 1260 3.8696418e-06 0.00023984351 2701 + 12800 1280 3.9774608e-06 0.00026981166 2701 + 13000 1300 4.0621923e-06 0.00028706126 2701 + 13200 1320 4.2118368e-06 0.00028639136 2701 + 13400 1340 4.4229032e-06 0.00026844105 2701 + 13600 1360 4.6415059e-06 0.00023789752 2701 + 13800 1380 4.8106868e-06 0.00020524655 2701 + 14000 1400 4.9343741e-06 0.00017392428 2701 + 14200 1420 5.0835921e-06 0.00015013775 2701 + 14400 1440 5.3365604e-06 0.0001413941 2701 + 14600 1460 5.7248817e-06 0.00014521418 2701 + 14800 1480 6.2145391e-06 0.00016109563 2701 + 15000 1500 6.7347576e-06 0.00018481456 2701 + 15200 1520 7.221694e-06 0.00020956545 2701 + 15400 1540 7.6762698e-06 0.0002293694 2701 + 15600 1560 8.1313425e-06 0.00024058679 2701 + 15800 1580 8.6053324e-06 0.00024015877 2701 + 16000 1600 9.1091988e-06 0.00022927412 2701 + 16200 1620 9.6165964e-06 0.00021035982 2701 + 16400 1640 1.0093906e-05 0.00018782673 2701 + 16600 1660 1.0561165e-05 0.00016863993 2701 + 16800 1680 1.1066274e-05 0.00015693261 2701 + 17000 1700 1.1661861e-05 0.00015221008 2701 + 17200 1720 1.236148e-05 0.00015781879 2701 + 17400 1740 1.3124872e-05 0.00017008789 2701 + 17600 1760 1.3924606e-05 0.00018628888 2701 + 17800 1780 1.4733479e-05 0.0002011741 2701 + 18000 1800 1.5558838e-05 0.00021115187 2701 + 18200 1820 1.6415631e-05 0.00021314897 2701 + 18400 1840 1.7287377e-05 0.00020793654 2701 + 18600 1860 1.8202577e-05 0.00019550685 2701 + 18800 1880 1.9126239e-05 0.00018102715 2701 + 19000 1900 2.0074716e-05 0.0001684831 2701 + 19200 1920 2.1090982e-05 0.00015956926 2701 + 19400 1940 2.2180303e-05 0.00015805759 2701 + 19600 1960 2.3330404e-05 0.00016157807 2701 + 19800 1980 2.4557652e-05 0.00017047221 2701 + 20000 2000 2.5841568e-05 0.00018216972 2701 + 20200 2020 2.7188233e-05 0.00018953358 2701 + 20400 2040 2.8576958e-05 0.00019304182 2701 + 20600 2060 2.999218e-05 0.00019239757 2701 + 20800 2080 3.1437794e-05 0.00018759619 2701 + 21000 2100 3.2938831e-05 0.00017863274 2701 + 21200 2120 3.4506515e-05 0.00016911647 2701 + 21400 2140 3.6126713e-05 0.00016161126 2701 + 21600 2160 3.7812343e-05 0.0001583968 2701 + 21800 2180 3.9564996e-05 0.00016178647 2701 + 22000 2200 4.1406387e-05 0.00016872633 2701 + 22200 2220 4.3340255e-05 0.00017435061 2701 + 22400 2240 4.5333317e-05 0.00017910049 2701 + 22600 2260 4.7311785e-05 0.0001800877 2701 + 22800 2280 4.9303605e-05 0.00017728464 2701 + 23000 2300 5.1334424e-05 0.00017486007 2701 + 23200 2320 5.3402091e-05 0.00016867905 2701 + 23400 2340 5.5505853e-05 0.00016402807 2701 + 23600 2360 5.7679415e-05 0.00016343865 2701 + 23800 2380 5.9920078e-05 0.00016623374 2701 + 24000 2400 6.2239328e-05 0.00017028032 2701 + 24200 2420 6.4624902e-05 0.00017371561 2701 + 24400 2440 6.7054046e-05 0.00017565916 2701 + 24600 2460 6.9522453e-05 0.00017545566 2701 + 24800 2480 7.2079202e-05 0.00017437049 2701 + 25000 2500 7.4716585e-05 0.00017043497 2701 + 25200 2520 7.7415627e-05 0.00016579093 2701 + 25400 2540 8.0169507e-05 0.00016268419 2701 + 25600 2560 8.3001779e-05 0.00016233687 2701 + 25800 2580 8.5921287e-05 0.00016275719 2701 + 26000 2600 8.8880908e-05 0.00016425339 2701 + 26200 2620 9.1881788e-05 0.00016478504 2701 + 26400 2640 9.4969348e-05 0.00016371806 2701 + 26600 2660 9.817611e-05 0.00016339555 2701 + 26800 2680 0.00010146396 0.00015937569 2701 + 27000 2700 0.00010485972 0.0001562082 2701 + 27200 2720 0.00010837565 0.00015181198 2701 + 27400 2740 0.00011187666 0.00015162336 2701 + 27600 2760 0.00011543324 0.0001606148 2701 + 27800 2780 0.00011905739 0.00016161123 2701 + 28000 2800 0.00012280117 0.00016267347 2701 + 28200 2820 0.00012665753 0.00016393863 2701 + 28400 2840 0.00013061568 0.00016168097 2701 + 28600 2860 0.00013469542 0.00015439793 2701 + 28800 2880 0.00013889392 0.00014870639 2701 + 29000 2900 0.00014307887 0.00015020156 2701 + 29200 2920 0.00014714875 0.00015727801 2701 + 29400 2940 0.0001510796 0.00016230922 2701 + 29600 2960 0.0001551489 0.00016725059 2701 + 29800 2980 0.00015918695 0.0001556229 2701 + 30000 3000 0.00016145717 0.00015704562 2701 + 30200 3020 0.00016164704 0.00015902669 2701 + 30400 3040 0.00016250791 0.00017587854 2701 + 30600 3060 0.0001639094 0.00016958759 2701 + 30800 3080 0.00016479103 0.00016810892 2701 + 31000 3100 0.00016521873 0.00016027053 2701 + 31200 3120 0.00016540216 0.00015397865 2701 + 31400 3140 0.00016690063 0.00015955009 2701 + 31600 3160 0.00016832002 0.00015593907 2701 + 31800 3180 0.00016948949 0.00015690982 2701 + 32000 3200 0.0001700061 0.00016199222 2701 + 32200 3220 0.00017122936 0.00016220019 2701 + 32400 3240 0.00017198531 0.00015194229 2701 + 32600 3260 0.00017286097 0.00014880433 2701 + 32800 3280 0.00017395847 0.00014887179 2701 + 33000 3300 0.00017527125 0.00015338612 2701 + 33200 3320 0.00017667877 0.00014965389 2701 + 33400 3340 0.00017944144 0.00014195087 2701 + 33600 3360 0.0001807053 0.00014509998 2701 + 33800 3380 0.00018242869 0.00014683629 2701 + 34000 3400 0.00018415985 0.00014295872 2701 + 34200 3420 0.00018635902 0.00013823794 2701 + 34400 3440 0.00018885401 0.00013629126 2701 + 34600 3460 0.00019106836 0.000138816 2701 + 34800 3480 0.00019256787 0.00014358744 2701 + 35000 3500 0.00019410016 0.0001420669 2701 + 35200 3520 0.00019563657 0.0001340349 2701 + 35400 3540 0.00019734994 0.00012994197 2701 + 35600 3560 0.00019880477 0.00013331695 2701 + 35800 3580 0.00020014422 0.00013848097 2701 + 36000 3600 0.00020165626 0.00013796434 2701 + 36200 3620 0.00020297057 0.0001346407 2701 + 36400 3640 0.00020432584 0.00012838525 2701 + 36600 3660 0.00020530152 0.00012848442 2701 + 36800 3680 0.00020709012 0.0001296875 2701 + 37000 3700 0.00020939979 0.00017016832 2701 + 37200 3720 0.00021026158 0.00017388254 2701 + 37400 3740 0.00021203076 0.00012169741 2701 + 37600 3760 0.00021407912 0.00012467048 2701 + 37800 3780 0.00021652866 0.000129545 2701 + 38000 3800 0.00021927979 0.00013537464 2701 + 38200 3820 0.00022175274 0.00014124275 2701 + 38400 3840 0.00022431717 0.0001456533 2701 + 38600 3860 0.00022586947 0.00015646735 2701 + 38800 3880 0.00021974508 0.0001467496 2701 + 39000 3900 0.00021270891 0.0001291023 2701 + 39200 3920 0.00020709839 0.00014468038 2701 + 39400 3940 0.00020138943 0.000156103 2701 + 39600 3960 0.00019579027 0.00015207179 2701 + 39800 3980 0.00019219602 0.0001548601 2701 + 40000 4000 0.00018931715 0.00013543387 2701 +Loop time of 169.513 on 4 procs for 40000 steps with 2701 atoms + +Performance: 2038784.562 tau/day, 235.970 timesteps/s, 637.356 katom-step/s +99.7% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 16.279 | 22.828 | 28 | 98.9 | 13.47 +Bond | 0.88503 | 1.4645 | 2.0916 | 36.3 | 0.86 +Neigh | 29.832 | 29.954 | 30.069 | 1.5 | 17.67 +Comm | 1.2274 | 1.3406 | 1.4623 | 7.3 | 0.79 +Output | 0.0041506 | 0.0054325 | 0.0062685 | 1.1 | 0.00 +Modify | 107.8 | 113.27 | 120.23 | 47.8 | 66.82 +Other | | 0.6549 | | | 0.39 + +Nlocal: 675.25 ave 1362 max 1 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 94.75 ave 154 max 45 min +Histogram: 2 0 0 0 0 0 0 0 1 1 +Neighs: 10485 ave 21200 max 18 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +FullNghs: 20408.5 ave 41306 max 18 min +Histogram: 2 0 0 0 0 0 0 0 0 2 + +Total # of neighbors = 81634 +Ave neighs/atom = 30.223621 +Ave special neighs/atom = 1.7304702 +Neighbor list builds = 39994 +Dangerous builds = 0 +Total wall time: 0:02:50 From 70384d4344d0b97529aff5389c371a94b1c764db Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 13 Aug 2024 17:57:11 -0400 Subject: [PATCH 282/499] syntax highlighting updates for added command --- doc/utils/sphinx-config/LAMMPSLexer.py | 2 +- tools/emacs/lammps-mode.el | 3 ++- tools/kate/lammps.xml | 1 + tools/vim/lammps.vim | 2 +- 4 files changed, 5 insertions(+), 3 deletions(-) diff --git a/doc/utils/sphinx-config/LAMMPSLexer.py b/doc/utils/sphinx-config/LAMMPSLexer.py index ee548dc602..c72e180d83 100644 --- a/doc/utils/sphinx-config/LAMMPSLexer.py +++ b/doc/utils/sphinx-config/LAMMPSLexer.py @@ -9,7 +9,7 @@ LAMMPS_COMMANDS = ("angle_coeff", "angle_style", "atom_modify", "delete_atoms", "delete_bonds", "dielectric", "dihedral_coeff", "dihedral_style", "dihedral_write", "dimension", "displace_atoms", "dump_modify", - "dynamical_matrix", "echo", "fitpod", + "dynamical_matrix", "echo", "geturl", "fitpod", "fix_modify", "group2ndx", "hyper", "improper_coeff", "improper_style", "include", "info", "jump", "kim", "kspace_modify", diff --git a/tools/emacs/lammps-mode.el b/tools/emacs/lammps-mode.el index 37e8a32116..8289f9437f 100644 --- a/tools/emacs/lammps-mode.el +++ b/tools/emacs/lammps-mode.el @@ -56,7 +56,8 @@ "LAMMPS output.") (defvar lammps-read - '("include" + '("geturl" + "include" "read" "read_restart" "read_data") diff --git a/tools/kate/lammps.xml b/tools/kate/lammps.xml index d97b5cc8d3..72cd8fb984 100644 --- a/tools/kate/lammps.xml +++ b/tools/kate/lammps.xml @@ -48,6 +48,7 @@ echo fix fix_modify + geturl group if improper_coeff diff --git a/tools/vim/lammps.vim b/tools/vim/lammps.vim index 25c18f4a9c..614dc0b1c0 100644 --- a/tools/vim/lammps.vim +++ b/tools/vim/lammps.vim @@ -11,7 +11,7 @@ set iskeyword+=/ syn keyword lammpsOutput log write_data write_dump write_coeff info shell write_restart restart dump undump thermo thermo_modify syn keyword lammpsOutput thermo_style print timer -syn keyword lammpsRead include read_restart read_data read_dump molecule +syn keyword lammpsRead include read_restart read_data read_dump molecule geturl syn keyword lammpsLattice boundary units atom_style lattice region create_box create_atoms dielectric syn keyword lammpsLattice delete_atoms displace_atoms change_box dimension replicate syn keyword lammpsParticle pair_coeff pair_style pair_modify pair_write mass velocity angle_coeff angle_style angle_write From 3321477c7f54ba6cf40aee6a4281856f18c7d3db Mon Sep 17 00:00:00 2001 From: jtclemm Date: Tue, 13 Aug 2024 16:30:33 -0600 Subject: [PATCH 283/499] misc doc fixes to python section --- doc/src/Python_error.rst | 2 +- doc/src/Python_neighbor.rst | 8 ++++---- doc/src/Python_scatter.rst | 20 ++++++++++---------- python/lammps/core.py | 2 +- python/lammps/numpy_wrapper.py | 16 ++++++++-------- python/lammps/pylammps.py | 8 +++++--- 6 files changed, 29 insertions(+), 27 deletions(-) diff --git a/doc/src/Python_error.rst b/doc/src/Python_error.rst index bdf69df5b4..b8755d6c04 100644 --- a/doc/src/Python_error.rst +++ b/doc/src/Python_error.rst @@ -16,7 +16,7 @@ can be handled through the Python exception handling mechanism. try: # LAMMPS will normally terminate itself and the running process if an error # occurs. This would kill the Python interpreter. The library wrapper will - # detect that an error has occured and throw a Python exception + # detect that an error has occurred and throw a Python exception lmp.command('unknown') except MPIAbortException as ae: diff --git a/doc/src/Python_neighbor.rst b/doc/src/Python_neighbor.rst index 755b83da81..fc4e7a1149 100644 --- a/doc/src/Python_neighbor.rst +++ b/doc/src/Python_neighbor.rst @@ -2,7 +2,7 @@ Neighbor list access ==================== Access to neighbor lists is handled through a couple of wrapper classes -that allows to treat it like either a python list or a NumPy array. The +that allows one to treat it like either a python list or a NumPy array. The access procedure is similar to that of the C-library interface: use one of the "find" functions to look up the index of the neighbor list in the global table of neighbor lists and then get access to the neighbor list @@ -79,11 +79,11 @@ potential is shown below. * :py:meth:`lammps.get_neighlist_element_neighbors()`: Get element in neighbor list and its neighbors * :py:meth:`lammps.find_pair_neighlist() `: Find neighbor list of pair style -* :py:meth:`lammps.find_fix_neighlist() `: Find neighbor list of pair style -* :py:meth:`lammps.find_compute_neighlist() `: Find neighbor list of pair style +* :py:meth:`lammps.find_fix_neighlist() `: Find neighbor list of fix style +* :py:meth:`lammps.find_compute_neighlist() `: Find neighbor list of compute style **NumPy Methods:** * :py:meth:`lammps.numpy.get_neighlist() `: Get neighbor list for given index, which uses NumPy arrays for its element neighbor arrays -* :py:meth:`lammps.numpy.get_neighlist_element_neighbors() `: Get element in neighbor list and its neighbors (as numpy array) +* :py:meth:`lammps.numpy.get_neighlist_element_neighbors() `: Get element in neighbor list and its neighbors (as a numpy array) diff --git a/doc/src/Python_scatter.rst b/doc/src/Python_scatter.rst index e4444fabe7..5db4b5329c 100644 --- a/doc/src/Python_scatter.rst +++ b/doc/src/Python_scatter.rst @@ -23,19 +23,19 @@ passed by all calling processors, to individual atoms, which may be owned by different processors. Note that the data returned by the gather methods, -e.g. gather_atoms("x"), is different from the data structure returned -by extract_atom("x") in four ways. (1) Gather_atoms() returns a -vector which you index as x[i]; extract_atom() returns an array -which you index as x[i][j]. (2) Gather_atoms() orders the atoms -by atom ID while extract_atom() does not. (3) Gather_atoms() returns -a list of all atoms in the simulation; extract_atoms() returns just -the atoms local to each processor. (4) Finally, the gather_atoms() +e.g. :code:`gather_atoms("x")`, is different from the data structure returned +by :code:`extract_atom("x")` in four ways. (1) :code:`gather_atoms()` returns a +vector which you index as x[i]; :code:`extract_atom()` returns an array +which you index as x[i][j]. (2) :code:`gather_atoms()` orders the atoms +by atom ID while :code:`extract_atom()` does not. (3) :code:`gather_atoms()` returns +a list of all atoms in the simulation; :code:`extract_atoms()` returns just +the atoms local to each processor. (4) Finally, the :code:`gather_atoms()` data structure is a copy of the atom coords stored internally in -LAMMPS, whereas extract_atom() returns an array that effectively +LAMMPS, whereas :code:`extract_atom()` returns an array that effectively points directly to the internal data. This means you can change values inside LAMMPS from Python by assigning a new values to the -extract_atom() array. To do this with the gather_atoms() vector, you -need to change values in the vector, then invoke the scatter_atoms() +:code:`extract_atom()` array. To do this with the :code:`gather_atoms()` vector, you +need to change values in the vector, then invoke the :code:`scatter_atoms()` method. For the scatter methods, the array of coordinates passed to must be a diff --git a/python/lammps/core.py b/python/lammps/core.py index 9080dd9c56..4fcda37d5d 100644 --- a/python/lammps/core.py +++ b/python/lammps/core.py @@ -2067,7 +2067,7 @@ class lammps(object): """ List of the names of enabled packages in the LAMMPS shared library This is a wrapper around the functions :cpp:func:`lammps_config_package_count` - and :cpp:func`lammps_config_package_name` of the library interface. + and :cpp:func:`lammps_config_package_name` of the library interface. :return """ diff --git a/python/lammps/numpy_wrapper.py b/python/lammps/numpy_wrapper.py index 91042c43c8..9ab7f538de 100644 --- a/python/lammps/numpy_wrapper.py +++ b/python/lammps/numpy_wrapper.py @@ -271,11 +271,11 @@ class numpy_wrapper: # ------------------------------------------------------------------------- def gather_bonds(self): - """Retrieve global list of bonds as NumPy array + """Retrieve global list of bonds as a NumPy array .. versionadded:: 28Jul2021 - This is a wrapper around :py:meth:`lammps.gather_bonds() ` + This is a wrapper around :py:meth:`lammps.gather_bonds() `. It behaves the same as the original method, but returns a NumPy array instead of a ``ctypes`` list. @@ -289,11 +289,11 @@ class numpy_wrapper: # ------------------------------------------------------------------------- def gather_angles(self): - """ Retrieve global list of angles as NumPy array + """ Retrieve global list of angles as a NumPy array .. versionadded:: 8Feb2023 - This is a wrapper around :py:meth:`lammps.gather_angles() ` + This is a wrapper around :py:meth:`lammps.gather_angles() `. It behaves the same as the original method, but returns a NumPy array instead of a ``ctypes`` list. @@ -307,11 +307,11 @@ class numpy_wrapper: # ------------------------------------------------------------------------- def gather_dihedrals(self): - """ Retrieve global list of dihedrals as NumPy array + """ Retrieve global list of dihedrals as a NumPy array .. versionadded:: 8Feb2023 - This is a wrapper around :py:meth:`lammps.gather_dihedrals() ` + This is a wrapper around :py:meth:`lammps.gather_dihedrals() `. It behaves the same as the original method, but returns a NumPy array instead of a ``ctypes`` list. @@ -325,11 +325,11 @@ class numpy_wrapper: # ------------------------------------------------------------------------- def gather_impropers(self): - """ Retrieve global list of impropers as NumPy array + """ Retrieve global list of impropers as a NumPy array .. versionadded:: 8Feb2023 - This is a wrapper around :py:meth:`lammps.gather_impropers() ` + This is a wrapper around :py:meth:`lammps.gather_impropers() `. It behaves the same as the original method, but returns a NumPy array instead of a ``ctypes`` list. diff --git a/python/lammps/pylammps.py b/python/lammps/pylammps.py index 49a2c6cb09..9087305ba3 100644 --- a/python/lammps/pylammps.py +++ b/python/lammps/pylammps.py @@ -358,6 +358,7 @@ class Atom2D(Atom): @property def velocity(self): """Access to velocity of an atom + :getter: Return velocity of atom :setter: Set velocity of atom :type: numpy.array (float, float) @@ -372,6 +373,7 @@ class Atom2D(Atom): @property def force(self): """Access to force of an atom + :getter: Return force of atom :setter: Set force of atom :type: numpy.array (float, float) @@ -418,7 +420,7 @@ class PyLammps(object): """ This is a Python wrapper class around the lower-level :py:class:`lammps` class, exposing a more Python-like, - object-oriented interface for prototyping system inside of IPython and + object-oriented interface for prototyping systems inside of IPython and Jupyter notebooks. It either creates its own instance of :py:class:`lammps` or can be @@ -556,7 +558,7 @@ class PyLammps(object): Commands will be added to the command history but not executed. Add `commands` only to the command history, but do not execute them, so that you can - conveniently create Lammps input files, using + conveniently create LAMMPS input files, using :py:meth:`PyLammps.write_script()`. """ self._cmd_history.append(cmd) @@ -908,7 +910,7 @@ class PyLammps(object): class IPyLammps(PyLammps): """ - IPython wrapper for LAMMPS which adds embedded graphics capabilities to PyLammmps interface + IPython wrapper for LAMMPS which adds embedded graphics capabilities to PyLammps interface It either creates its own instance of :py:class:`lammps` or can be initialized with an existing instance. The arguments are the same of the From 726311f8d2b9f96793989f98dc37a92925de61b8 Mon Sep 17 00:00:00 2001 From: Jacob Gissinger Date: Tue, 13 Aug 2024 18:48:35 -0400 Subject: [PATCH 284/499] Update pair_e3b.cpp --- src/EXTRA-PAIR/pair_e3b.cpp | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/src/EXTRA-PAIR/pair_e3b.cpp b/src/EXTRA-PAIR/pair_e3b.cpp index e62249025a..a6c42c2198 100644 --- a/src/EXTRA-PAIR/pair_e3b.cpp +++ b/src/EXTRA-PAIR/pair_e3b.cpp @@ -387,7 +387,8 @@ void PairE3B::coeff(int narg, char **arg) //1=* 2=* 3/4=1st keyword/value if (narg < 4) error->all(FLERR, "There must be at least one keyword given to pair_coeff"); - typeO = utils::expand_type_int(FLERR, typeO_str, Atom::ATOM, lmp); + if (typeO_str.size() > 0) + typeO = utils::expand_type_int(FLERR, typeO_str, Atom::ATOM, lmp); // clear setflag since coeff() called once with I,J = * * int n = atom->ntypes; From 35cf16b1099743f8ee9a16cacd5364de995036c1 Mon Sep 17 00:00:00 2001 From: Jacob Gissinger Date: Tue, 13 Aug 2024 18:49:53 -0400 Subject: [PATCH 285/499] Update pair_srp.cpp --- src/MISC/pair_srp.cpp | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/src/MISC/pair_srp.cpp b/src/MISC/pair_srp.cpp index c75613b08a..2f45ba1ee9 100644 --- a/src/MISC/pair_srp.cpp +++ b/src/MISC/pair_srp.cpp @@ -397,7 +397,8 @@ void PairSRP::coeff(int narg, char **arg) error->all(FLERR,"PairSRP: Incorrect args for pair coeff"); if (!allocated) allocate(); - btype = utils::expand_type_int(FLERR, btype_str, Atom::BOND, lmp); + if (btype_str.size() > 0) + btype = utils::expand_type_int(FLERR, btype_str, Atom::BOND, lmp); if ((btype > atom->nbondtypes) || (btype <= 0)) error->all(FLERR,"Illegal pair_style command"); From 4d1632b9f7a218e0da76353a4f46cdc1a5309bdf Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 13 Aug 2024 20:47:46 -0400 Subject: [PATCH 286/499] small doc fixes --- doc/src/compute_viscosity_cos.rst | 7 +++++-- doc/src/fix_accelerate_cos.rst | 31 ++++++++++++++++-------------- doc/src/fix_ave_spatial.rst | 2 +- doc/src/fix_ave_spatial_sphere.rst | 4 ++-- 4 files changed, 25 insertions(+), 19 deletions(-) diff --git a/doc/src/compute_viscosity_cos.rst b/doc/src/compute_viscosity_cos.rst index 1bf9bc2588..87cfec56cf 100644 --- a/doc/src/compute_viscosity_cos.rst +++ b/doc/src/compute_viscosity_cos.rst @@ -96,7 +96,7 @@ ordered :math:`xx`, :math:`yy`, :math:`zz`, :math:`xy`, :math:`xz`, :math:`yz`. The number of atoms contributing to the temperature is assumed to be constant for the duration of the run; use the *dynamic* option of the :doc:`compute_modify ` command if this is not the case. -However, in order to get meaningful result, the group ID of this compute should +However, in order to get meaningful results, the group ID of this compute should be all. The removal of the cosine-shaped velocity component by this command is @@ -145,7 +145,10 @@ The seventh element of vector value will be in velocity :doc:`units `. Restrictions """""""""""" -This command is only available when LAMMPS was built with the MISC package. +This compute is part of the MISC package. It is only enabled if LAMMPS +was built with that package. See the :doc:`Build package +` page for more info. + Since this compute depends on :doc:`fix accelerate/cos ` which can only work for 3d systems, it cannot be used for 2d systems. diff --git a/doc/src/fix_accelerate_cos.rst b/doc/src/fix_accelerate_cos.rst index 0b31a88915..c5a02f3bf8 100644 --- a/doc/src/fix_accelerate_cos.rst +++ b/doc/src/fix_accelerate_cos.rst @@ -20,7 +20,7 @@ Examples .. code-block:: LAMMPS - fix 1 all accelerate/cos 0.02e-5 + fix 1 all accelerate/cos 2.0e-7 Description """"""""""" @@ -57,19 +57,18 @@ where :math:`m_i`, :math:`v_{i,x}`, and :math:`z_i` are the mass, :math:`x`-component velocity, and :math:`z`-coordinate of a particle, respectively. -The velocity amplitude :math:`V` can be calculated with -:doc:`compute viscosity/cos `, -which enables viscosity calculation with periodic perturbation method, -as described by :ref:`Hess`. -Because the applied acceleration drives the system away from equilibration, -the calculated shear viscosity is lower than the intrinsic viscosity -due to the shear-thinning effect. -Extrapolation to zero acceleration should generally be performed to -predict the zero-shear viscosity. -As the shear stress decreases, the signal-noise ratio decreases rapidly, -the simulation time must be extended accordingly to get converged result. +The velocity amplitude :math:`V` can be calculated with :doc:`compute +viscosity/cos `, which enables viscosity +calculation with periodic perturbation method, as described by +:ref:`Hess`. Because the applied acceleration drives the system +away from equilibration, the calculated shear viscosity is lower than +the intrinsic viscosity due to the shear-thinning effect. Extrapolation +to zero acceleration should generally be performed to predict the +zero-shear viscosity. As the shear stress decreases, the +signal-to-noise ratio decreases rapidly, and the simulation time must be +extended accordingly to get converged results. -In order to get meaningful result, the group ID of this fix should be all. +In order to get meaningful results, the group ID of this fix should be all. ---------- @@ -81,12 +80,16 @@ None of the fix_modify options are relevant to this fix. No global or per-atom quantities are stored by this fix for access by various output commands. No parameter of this fix can be used with the start/stop keywords of the run command. + This fix is not invoked during energy minimization. Restrictions """""""""""" -This command is only available when LAMMPS was built with the MISC package. +This fix is part of the MISC package. It is only enabled if LAMMPS was +built with that package. See the :doc:`Build package ` +page for more info. + Since this fix depends on the :math:`z`-coordinate of atoms, it cannot be used in 2d simulations. diff --git a/doc/src/fix_ave_spatial.rst b/doc/src/fix_ave_spatial.rst index 14c1518fd9..1e596e3ee2 100644 --- a/doc/src/fix_ave_spatial.rst +++ b/doc/src/fix_ave_spatial.rst @@ -1,4 +1,4 @@ -Fix ave/spatial command +fix ave/spatial command ======================= .. meta:: diff --git a/doc/src/fix_ave_spatial_sphere.rst b/doc/src/fix_ave_spatial_sphere.rst index c83b7c7f27..470bd49797 100644 --- a/doc/src/fix_ave_spatial_sphere.rst +++ b/doc/src/fix_ave_spatial_sphere.rst @@ -1,5 +1,5 @@ -Fix ave/spatial command -======================= +fix ave/spatial/sphere command +============================== .. meta:: :http-equiv=Refresh: 5; url=https://docs.lammps.org/Commands_removed.html#fix-ave-spatial-and-fix-ave-spatial-sphere From 5a55ca39bcbfac863fb4f2470978c00ec2625b2b Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 13 Aug 2024 20:59:57 -0400 Subject: [PATCH 287/499] convert lists with global values from fixes to use automatic numbering --- doc/src/fix_atom_swap.rst | 4 +-- doc/src/fix_ave_histo.rst | 8 ++--- doc/src/fix_balance.rst | 6 ++-- doc/src/fix_charge_regulation.rst | 16 ++++----- doc/src/fix_gcmc.rst | 16 ++++----- doc/src/fix_hyper_global.rst | 24 ++++++------- doc/src/fix_hyper_local.rst | 60 +++++++++++++++---------------- doc/src/fix_mol_swap.rst | 4 +-- doc/src/fix_reaxff_species.rst | 4 +-- doc/src/fix_restrain.rst | 6 ++-- doc/src/fix_sgcmc.rst | 2 +- doc/src/fix_widom.rst | 6 ++-- 12 files changed, 78 insertions(+), 78 deletions(-) diff --git a/doc/src/fix_atom_swap.rst b/doc/src/fix_atom_swap.rst index 6cd6fa2f56..48f5b33a74 100644 --- a/doc/src/fix_atom_swap.rst +++ b/doc/src/fix_atom_swap.rst @@ -165,8 +165,8 @@ This fix computes a global vector of length 2, which can be accessed by various :doc:`output commands `. The vector values are the following global cumulative quantities: -* 1 = swap attempts -* 2 = swap accepts + #. swap attempts + #. swap accepts The vector values calculated by this fix are "intensive". diff --git a/doc/src/fix_ave_histo.rst b/doc/src/fix_ave_histo.rst index ac3b77086e..0fa4b02e58 100644 --- a/doc/src/fix_ave_histo.rst +++ b/doc/src/fix_ave_histo.rst @@ -376,10 +376,10 @@ can only be accessed on timesteps that are multiples of :math:`N_\text{freq}` since that is when a histogram is generated. The global vector has four values: -* 1 = total counts in the histogram -* 2 = values that were not histogrammed (see *beyond* keyword) -* 3 = min value of all input values, including ones not histogrammed -* 4 = max value of all input values, including ones not histogrammed + #. total counts in the histogram + #. values that were not histogrammed (see *beyond* keyword) + #. min value of all input values, including ones not histogrammed + #. max value of all input values, including ones not histogrammed The global array has :math:`N_\text{bins}` rows and three columns. The first column has the bin coordinate, the second column has the count of diff --git a/doc/src/fix_balance.rst b/doc/src/fix_balance.rst index 3065707dc7..2447967e44 100644 --- a/doc/src/fix_balance.rst +++ b/doc/src/fix_balance.rst @@ -393,9 +393,9 @@ after the most recent re-balance and a global vector of length 3 with additional information about the most recent re-balancing. The three values in the vector are as follows: -* 1 = max # of particles per processor -* 2 = total # iterations performed in last re-balance -* 3 = imbalance factor right before the last re-balance was performed + #. max # of particles per processor + #. total # iterations performed in last re-balance + #. imbalance factor right before the last re-balance was performed As explained above, the imbalance factor is the ratio of the maximum number of particles (or total weight) on any processor to the average diff --git a/doc/src/fix_charge_regulation.rst b/doc/src/fix_charge_regulation.rst index fe77deb91e..020288ff9a 100644 --- a/doc/src/fix_charge_regulation.rst +++ b/doc/src/fix_charge_regulation.rst @@ -238,14 +238,14 @@ This fix computes a global vector of length 8, which can be accessed by various output commands. The vector values are the following global quantities: -* 1 = cumulative MC attempts -* 2 = cumulative MC successes -* 3 = current # of neutral acid atoms -* 4 = current # of -1 charged acid atoms -* 5 = current # of neutral base atoms -* 6 = current # of +1 charged base atoms -* 7 = current # of free cations -* 8 = current # of free anions + #. cumulative MC attempts + #. cumulative MC successes + #. current # of neutral acid atoms + #. current # of -1 charged acid atoms + #. current # of neutral base atoms + #. current # of +1 charged base atoms + #. current # of free cations + #. current # of free anions Restrictions diff --git a/doc/src/fix_gcmc.rst b/doc/src/fix_gcmc.rst index aee8bdc90b..e6037af586 100644 --- a/doc/src/fix_gcmc.rst +++ b/doc/src/fix_gcmc.rst @@ -413,14 +413,14 @@ This fix computes a global vector of length 8, which can be accessed by various :doc:`output commands `. The vector values are the following global cumulative quantities: -* 1 = translation attempts -* 2 = translation successes -* 3 = insertion attempts -* 4 = insertion successes -* 5 = deletion attempts -* 6 = deletion successes -* 7 = rotation attempts -* 8 = rotation successes + #. translation attempts + #. translation successes + #. insertion attempts + #. insertion successes + #. deletion attempts + #. deletion successes + #. rotation attempts + #. rotation successes The vector values calculated by this fix are "intensive". diff --git a/doc/src/fix_hyper_global.rst b/doc/src/fix_hyper_global.rst index 2ac1e5e4f3..3ab1c8c995 100644 --- a/doc/src/fix_hyper_global.rst +++ b/doc/src/fix_hyper_global.rst @@ -215,20 +215,20 @@ which can be accessed by various :doc:`output commands (energy units) applied on the current timestep. The vector stores the following quantities: -* 1 = boost factor on this step (unitless) -* 2 = max strain :math:`E_{ij}` of any bond on this step (absolute value, unitless) -* 3 = ID of first atom in the max-strain bond -* 4 = ID of second atom in the max-strain bond -* 5 = average # of bonds/atom on this step + #. boost factor on this step (unitless) + #. max strain :math:`E_{ij}` of any bond on this step (absolute value, unitless) + #. ID of first atom in the max-strain bond + #. ID of second atom in the max-strain bond + #. average # of bonds/atom on this step -* 6 = fraction of timesteps where the biased bond has bias = 0.0 during this run -* 7 = fraction of timesteps where the biased bond has negative strain during this run -* 8 = max drift distance of any atom during this run (distance units) -* 9 = max bond length during this run (distance units) + #. fraction of timesteps where the biased bond has bias = 0.0 during this run + #. fraction of timesteps where the biased bond has negative strain during this run + #. max drift distance of any atom during this run (distance units) + #. max bond length during this run (distance units) -* 10 = cumulative hyper time since fix was defined (time units) -* 11 = cumulative count of event timesteps since fix was defined -* 12 = cumulative count of atoms in events since fix was defined + #. cumulative hyper time since fix was defined (time units) + #. cumulative count of event timesteps since fix was defined + #. cumulative count of atoms in events since fix was defined The first 5 quantities are for the current timestep. Quantities 6-9 are for the current hyper run. They are reset each time a new hyper diff --git a/doc/src/fix_hyper_local.rst b/doc/src/fix_hyper_local.rst index 54a4516fd1..26f8979ef1 100644 --- a/doc/src/fix_hyper_local.rst +++ b/doc/src/fix_hyper_local.rst @@ -382,41 +382,41 @@ which can be accessed by various :doc:`output commands (energy units) applied on the current timestep, summed over all biased bonds. The vector stores the following quantities: -* 1 = average boost for all bonds on this step (unitless) -* 2 = # of biased bonds on this step -* 3 = max strain :math:`E_{ij}` of any bond on this step (absolute value, unitless) -* 4 = value of :math:`V^{max}` on this step (energy units) -* 5 = average bias coeff for all bonds on this step (unitless) -* 6 = min bias coeff for all bonds on this step (unitless) -* 7 = max bias coeff for all bonds on this step (unitless) -* 8 = average # of bonds/atom on this step -* 9 = average neighbor bonds/bond on this step within *Dcut* + #. average boost for all bonds on this step (unitless) + #. # of biased bonds on this step + #. max strain :math:`E_{ij}` of any bond on this step (absolute value, unitless) + #. value of :math:`V^{max}` on this step (energy units) + #. average bias coeff for all bonds on this step (unitless) + #. min bias coeff for all bonds on this step (unitless) + #. max bias coeff for all bonds on this step (unitless) + #. average # of bonds/atom on this step + #. average neighbor bonds/bond on this step within *Dcut* -* 10 = average boost for all bonds during this run (unitless) -* 11 = average # of biased bonds/step during this run -* 12 = fraction of biased bonds with no bias during this run -* 13 = fraction of biased bonds with negative strain during this run -* 14 = max bond length during this run (distance units) -* 15 = average bias coeff for all bonds during this run (unitless) -* 16 = min bias coeff for any bond during this run (unitless) -* 17 = max bias coeff for any bond during this run (unitless) + #. average boost for all bonds during this run (unitless) + #. average # of biased bonds/step during this run + #. fraction of biased bonds with no bias during this run + #. fraction of biased bonds with negative strain during this run + #. max bond length during this run (distance units) + #. average bias coeff for all bonds during this run (unitless) + #. min bias coeff for any bond during this run (unitless) + #. max bias coeff for any bond during this run (unitless) -* 18 = max drift distance of any bond atom during this run (distance units) -* 19 = max distance from proc subbox of any ghost atom with maxstrain < qfactor during this run (distance units) -* 20 = max distance outside my box of any ghost atom with any maxstrain during this run (distance units) -* 21 = count of ghost atoms that could not be found on reneighbor steps during this run -* 22 = count of bias overlaps (< Dcut) found during this run + #. max drift distance of any bond atom during this run (distance units) + #. max distance from proc subbox of any ghost atom with maxstrain < qfactor during this run (distance units) + #. max distance outside my box of any ghost atom with any maxstrain during this run (distance units) + #. count of ghost atoms that could not be found on reneighbor steps during this run + #. count of bias overlaps (< *Dcut*) found during this run -* 23 = cumulative hyper time since fix created (time units) -* 24 = cumulative count of event timesteps since fix created -* 25 = cumulative count of atoms in events since fix created -* 26 = cumulative # of new bonds formed since fix created + #. cumulative hyper time since fix created (time units) + #. cumulative count of event timesteps since fix created + #. cumulative count of atoms in events since fix created + #. cumulative # of new bonds formed since fix created -27 = average boost for biased bonds on this step (unitless) -28 = # of bonds with absolute strain >= q on this step + #. average boost for biased bonds on this step (unitless) + #. # of bonds with absolute strain >= q on this step -The first quantities 1-9 are for the current timestep. Quantities -10-22 are for the current hyper run. They are reset each time a new +Quantities 1-9 are for the current timestep. Quantities 10-22 +are for the current hyper run. They are reset each time a new hyper run is performed. Quantities 23-26 are cumulative across multiple runs (since the point in the input script the fix was defined). diff --git a/doc/src/fix_mol_swap.rst b/doc/src/fix_mol_swap.rst index d437a6c2fe..2bd3756893 100644 --- a/doc/src/fix_mol_swap.rst +++ b/doc/src/fix_mol_swap.rst @@ -146,8 +146,8 @@ This fix computes a global vector of length 2, which can be accessed by various :doc:`output commands `. The vector values are the following global cumulative quantities: -* 1 = swap attempts -* 2 = swap accepts + #. swap attempts + #. swap accepts The vector values calculated by this fix are "intensive". diff --git a/doc/src/fix_reaxff_species.rst b/doc/src/fix_reaxff_species.rst index fba7fcaa93..107695f0f6 100644 --- a/doc/src/fix_reaxff_species.rst +++ b/doc/src/fix_reaxff_species.rst @@ -194,8 +194,8 @@ The values in the global vector are "intensive". The 2 values in the global vector are as follows: -* 1 = total number of molecules -* 2 = total number of distinct species + #. total number of molecules + #. total number of distinct species The per-atom vector stores the molecule ID for each atom as identified by the fix. If an atom is not in a molecule, its ID will be 0. diff --git a/doc/src/fix_restrain.rst b/doc/src/fix_restrain.rst index b9bdbfd849..3b124dd010 100644 --- a/doc/src/fix_restrain.rst +++ b/doc/src/fix_restrain.rst @@ -246,9 +246,9 @@ The scalar is the total potential energy for *all* the restraints as discussed above. The vector values are the sum of contributions to the following individual categories: -* 1 = bond energy -* 2 = angle energy -* 3 = dihedral energy + #. bond energy + #. angle energy + #. dihedral energy The scalar and vector values calculated by this fix are "extensive". diff --git a/doc/src/fix_sgcmc.rst b/doc/src/fix_sgcmc.rst index 51ec572a47..b9d933cec3 100644 --- a/doc/src/fix_sgcmc.rst +++ b/doc/src/fix_sgcmc.rst @@ -145,7 +145,7 @@ components of the vector represent the following quantities: * 3 = Current global concentration `c_1` (= number of atoms of type 1 / total number of atoms) * 4 = Current global concentration `c_2` (= number of atoms of type 2 / total number of atoms) * ... -* N+2: Current global concentration `c_N` (= number of atoms of type *N* / total number of atoms) +* N+2 = Current global concentration `c_N` (= number of atoms of type *N* / total number of atoms) The vector values calculated by this fix are "intensive". diff --git a/doc/src/fix_widom.rst b/doc/src/fix_widom.rst index e9cffcba88..41ef133354 100644 --- a/doc/src/fix_widom.rst +++ b/doc/src/fix_widom.rst @@ -178,9 +178,9 @@ This fix computes a global vector of length 3, which can be accessed by various :doc:`output commands `. The vector values are the following global cumulative quantities: -* 1 = average excess chemical potential on each timestep -* 2 = average difference in potential energy on each timestep -* 3 = volume of the insertion region + #. average excess chemical potential on each timestep + #. average difference in potential energy on each timestep + #. volume of the insertion region The vector values calculated by this fix are "intensive". From 3c0397f8b913ed19a2cc815b683e90cd54e1cc39 Mon Sep 17 00:00:00 2001 From: jtclemm Date: Tue, 13 Aug 2024 20:17:26 -0600 Subject: [PATCH 288/499] Edits to modify doc files --- doc/src/Modify_atom.rst | 2 +- doc/src/Modify_contribute.rst | 2 +- doc/src/Modify_gran_sub_mod.rst | 39 +++++++++++++-------------------- doc/src/Modify_overview.rst | 6 ++--- doc/src/Modify_requirements.rst | 2 +- doc/src/Modify_thermo.rst | 2 +- 6 files changed, 22 insertions(+), 31 deletions(-) diff --git a/doc/src/Modify_atom.rst b/doc/src/Modify_atom.rst index 6d278b3816..69695b69c5 100644 --- a/doc/src/Modify_atom.rst +++ b/doc/src/Modify_atom.rst @@ -96,7 +96,7 @@ methods that a new variable name or flag needs to be added to. In ``Atom::peratom_create()`` when using the ``Atom::add_peratom()`` method, a cols argument of 0 is for per-atom vectors, a length > 1 is for per-atom arrays. Note the use of the extra per-thread flag and -the add_peratom_vary() method when last dimension of the array is +the add_peratom_vary() method when the last dimension of the array is variable-length. Adding the variable name to Atom::extract() enables the per-atom data diff --git a/doc/src/Modify_contribute.rst b/doc/src/Modify_contribute.rst index 8992e63c00..78d88ee69d 100644 --- a/doc/src/Modify_contribute.rst +++ b/doc/src/Modify_contribute.rst @@ -1,7 +1,7 @@ Submitting new features for inclusion in LAMMPS =============================================== -We encourage LAMMPS users to submit new features they wrote for LAMMPS +We encourage LAMMPS users to submit new features they write for LAMMPS to be included in the LAMMPS distribution and thus become easily accessible to all LAMMPS users. The LAMMPS source code is managed with git and public development is hosted on `GitHub diff --git a/doc/src/Modify_gran_sub_mod.rst b/doc/src/Modify_gran_sub_mod.rst index 40692952ed..c70f3e0759 100644 --- a/doc/src/Modify_gran_sub_mod.rst +++ b/doc/src/Modify_gran_sub_mod.rst @@ -65,37 +65,28 @@ need to be defined .. list-table:: - * - ``GranSubMod->mix_coeff()`` + * - ``mix_coeff()`` - Optional method to define how coefficients are mixed for different atom types. By default, coefficients are mixed using a geometric mean. - * - ``GranSubMod->coeffs_to_local()`` + * - ``coeffs_to_local()`` - Parses coefficients to define local variables. Run once at model construction. - * - ``GranSubMod->init()`` + * - ``init()`` - Optional method to define local variables after other GranSubMod types were created. For instance, this method may be used by a tangential model that derives parameters from the normal model. -There are also several type-specific methods +The Normal, Damping, Tangential, Twisting, and Rolling sub-models also have a +``calculate_forces()`` method which calculate the respective forces/torques. +Correspondingly, the Heat sub-model has a ``calculate_heat()`` method. Lastly, +the Normal sub-model has a few extra optional methods: .. list-table:: - * - ``GranSubModNormal->touch()`` - - Optional method to test when particles are in contact. By default, this is when particles overlap. - * - ``GranSubModNormal->pulloff_distance()`` - - Optional method to return the distance at which particles stop interacting. By default, this is when particles no longer overlap. - * - ``GranSubModNormal->calculate_radius()`` - - Optional method to return the radius of the contact. By default, this returns the radius of the geometric cross section. - * - ``GranSubModNormal->set_fncrit()`` - - Optional method that defines the critical force to break the contact used by some tangential, rolling, and twisting sub-models. By default, this is the current total normal force including damping. - * - ``GranSubModNormal->calculate_forces()`` - - Required method that returns the normal contact force - * - ``GranSubModDamping->calculate_forces()`` - - Required method that returns the normal damping force - * - ``GranSubModTangential->calculate_forces()`` - - Required method that calculates tangential forces/torques - * - ``GranSubModTwisting->calculate_forces()`` - - Required method that calculates twisting friction forces/torques - * - ``GranSubModRolling->calculate_forces()`` - - Required method that calculates rolling friction forces/torques - * - ``GranSubModHeat->calculate_heat()`` - - Required method that returns the rate of heat flow + * - ``touch()`` + - Tests whether particles are in contact. By default, when particles overlap. + * - ``pulloff_distance()`` + - Returns the distance at which particles stop interacting. By default, when particles no longer overlap. + * - ``calculate_radius()`` + - Returns the radius of the contact. By default, the radius of the geometric cross section. + * - ``set_fncrit()`` + - Defines the critical force to break the contact used by some tangential, rolling, and twisting sub-models. By default, the current total normal force including damping. As an example, say one wanted to create a new normal force option that consisted of a Hookean force with a piecewise stiffness. This could be done by adding a new diff --git a/doc/src/Modify_overview.rst b/doc/src/Modify_overview.rst index ab1fa43ed4..e2c28a2b1d 100644 --- a/doc/src/Modify_overview.rst +++ b/doc/src/Modify_overview.rst @@ -12,8 +12,8 @@ programming style choices in LAMMPS is :doc:`given elsewhere `. Most of the new features described on the :doc:`Modify ` doc -page require you to write a new C++ derived class (except for -exceptions described below, where you can make small edits to existing +page require you to write a new C++ derived class (excluding exceptions +described below, this can often be done by making small edits to existing files). Creating a new class requires 2 files, a source code file (\*.cpp) and a header file (\*.h). The derived class must provide certain methods to work as a new option. Depending on how different @@ -46,7 +46,7 @@ then your ``pair_foo.h`` file should be structured as follows: // clang-format off PairStyle(foo,PairFoo); #else - // clanf-format on + // clang-format on ... (class definition for PairFoo) ... diff --git a/doc/src/Modify_requirements.rst b/doc/src/Modify_requirements.rst index 0637c860ab..cbcb3eca13 100644 --- a/doc/src/Modify_requirements.rst +++ b/doc/src/Modify_requirements.rst @@ -184,7 +184,7 @@ package so that it is optional. Included Fortran code has to be compatible with the Fortran 2003 standard. Since not all platforms supported by LAMMPS provide good support for compiling Fortran files, it should be considered to rewrite -these parts as C++ code, if possible and thus allow for a wider adoption +these parts as C++ code, if possible, and thus allow for a wider adoption of the contribution. As of January 2023, all previously included Fortran code for the LAMMPS executable has been replaced by equivalent C++ code. diff --git a/doc/src/Modify_thermo.rst b/doc/src/Modify_thermo.rst index 522a806613..3f5edefa4f 100644 --- a/doc/src/Modify_thermo.rst +++ b/doc/src/Modify_thermo.rst @@ -14,7 +14,7 @@ style, but can be adapted using :doc:`thermo_modify line `. The thermo styles (one, multi, etc) are defined by lists of keywords with associated formats for integer and floating point numbers and -identified but an enumerator constant. Adding a new style thus mostly +identified by an enumerator constant. Adding a new style thus mostly requires defining a new list of keywords and the associated formats and then inserting the required output processing where the enumerators are identified. Search for the word "CUSTOMIZATION" with references to From 308ecaef1c81814114076b9c9408d0166fae3388 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 14 Aug 2024 01:34:42 -0400 Subject: [PATCH 289/499] more doc reformatting --- doc/src/fix_bocs.rst | 7 +- doc/src/fix_box_relax.rst | 18 +--- doc/src/fix_colvars.rst | 180 +++++++++++++++++--------------- doc/src/fix_damping_cundall.rst | 32 +++--- 4 files changed, 118 insertions(+), 119 deletions(-) diff --git a/doc/src/fix_bocs.rst b/doc/src/fix_bocs.rst index bb50cd1761..b3b6a8b021 100644 --- a/doc/src/fix_bocs.rst +++ b/doc/src/fix_bocs.rst @@ -122,6 +122,10 @@ This fix is not invoked during :doc:`energy minimization `. Restrictions """""""""""" +This fix is part of the BOCS package. It is only enabled if +LAMMPS was built with that package. See the +:doc:`Build package ` page for more info. + As this is computing a (modified) pressure, group-ID should be *all*\ . The pressure correction has only been tested for use with an isotropic @@ -135,9 +139,6 @@ the examples. For the last argument in the command, you should put XXXX_press, where XXXX is the ID given to the fix bocs command (in the example, the ID of the fix bocs command is 1). -This fix is part of the BOCS package. It is only enabled if -LAMMPS was built with that package. See the :doc:`Build package ` page for more info. - Further information """"""""""""""""""" diff --git a/doc/src/fix_box_relax.rst b/doc/src/fix_box_relax.rst index 9f1dade765..7e9ccb2c2d 100644 --- a/doc/src/fix_box_relax.rst +++ b/doc/src/fix_box_relax.rst @@ -159,10 +159,7 @@ these 4 keywords: .. parsed-literal:: - x Ptarget - y Ptarget - z Ptarget - couple xyz + x Ptarget y Ptarget z Ptarget couple xyz The keyword *aniso* means *x*, *y*, and *z* dimensions are controlled independently using the *Pxx*, *Pyy*, and *Pzz* components of the @@ -172,10 +169,7 @@ keywords: .. parsed-literal:: - x Ptarget - y Ptarget - z Ptarget - couple none + x Ptarget y Ptarget z Ptarget couple none The keyword *tri* means *x*, *y*, *z*, *xy*, *xz*, and *yz* dimensions are controlled independently using their individual stress components @@ -185,13 +179,7 @@ these 7 keywords: .. parsed-literal:: - x Ptarget - y Ptarget - z Ptarget - xy 0.0 - yz 0.0 - xz 0.0 - couple none + x Ptarget y Ptarget z Ptarget xy 0.0 yz 0.0 xz 0.0 couple none ---------- diff --git a/doc/src/fix_colvars.rst b/doc/src/fix_colvars.rst index f62ae0e85a..4cfa9688c0 100644 --- a/doc/src/fix_colvars.rst +++ b/doc/src/fix_colvars.rst @@ -46,25 +46,26 @@ Description """"""""""" This fix interfaces LAMMPS to the collective variables `Colvars -`_ library, which allows to accelerate sampling of -rare events and the computation of free energy surfaces and potentials of -mean force (PMFs) for any set of collective variables using a variety of -sampling methods (e.g. umbrella-sampling, metadynamics, ABF...). +`_ library, which allows to accelerate +sampling of rare events and the computation of freeenergy surfaces and +potentials of mean force (PMFs) for any set of collective variables +using a variety of sampling methods (e.g. umbrella-sampling, +metadynamics, ABF...). -This documentation describes only the "fix colvars" command itself in -a LAMMPS script. The Colvars library is fully documented in the included +This documentation describes only the "fix colvars" command itself in a +LAMMPS script. The Colvars library is fully documented in the included `PDF manual `_ or in the webpage `https://colvars.github.io/colvars-refman-lammps/colvars-refman-lammps.html `_. The Colvars library is developed at `https://github.com/Colvars/colvars -`_ A detailed discussion of its +`_. A detailed discussion of its implementation is in :ref:`(Fiorin) `; additional citations for specific features are printed at runtime if these features are used. -There are example scripts on the `Colvars website `_ -as well as in the ``examples/PACKAGES/colvars`` directory in the LAMMPS -source tree. +There are example scripts on the `Colvars website +`_ as well as in the +``examples/PACKAGES/colvars`` directory in the LAMMPS source tree. ---------- @@ -75,42 +76,44 @@ units that are specific to each engine. In LAMMPS, the units used by Colvars are consistent with those specified by the :doc:`units ` command. -.. versionadded:: Colvars_2023-06-04 The special value "*none*" - (lowercase) initializes an empty Colvars module, which - allows loading configuration dynamically using - :doc:`fix_modify ` (see below). +.. versionadded:: Colvars_2023-06-04 -The *group-ID* entry is ignored. "fix colvars" will always apply to -the entire system, but specific atoms will be selected based on -selection keywords in the Colvars configuration file or files. There is -no need to define multiple "fix colvars" instances and it is not -allowed. + The special value "*none*" (lowercase) initializes an empty Colvars + module, which allows loading configuration dynamically using + :doc:`fix_modify ` (see below). -The "output" keyword allows to specify the prefix of output files generated -by Colvars, for example "*output*.colvars.traj" or "output.pmf". Supplying -an empty string suppresses any file output from Colvars to file, except for -data saved into the LAMMPS :doc:`binary restart ` files. +The *group-ID* entry is ignored. "fix colvars" will always apply to the +entire system, but specific atoms will be selected based on selection +keywords in the Colvars configuration file or files. There is no need +to define multiple "fix colvars" instances and it is not allowed. -The "input" keyword allows to specify an optional state file that contains -the restart information needed to continue a previous simulation state. -However, because "fix colvars" records its state in LAMMPS :doc:`binary -restart ` files, this is usually not needed when using the -:doc:`read_restart ` command. +The "output" keyword allows to specify the prefix of output files +generated by Colvars, for example "*output*.colvars.traj" or +"output.pmf". Supplying an empty string suppresses any file output from +Colvars to file, except for data saved into the LAMMPS :doc:`binary +restart ` files. -The *unwrap* keyword controls whether wrapped or unwrapped coordinates are -passed to the Colvars library for calculation of the collective variables and -the resulting forces. The default is *yes*, i.e. the image flags are used to -reconstruct the absolute atom positions. Setting this to *no* will use the -current local coordinates that are wrapped back into the simulation cell at -each re-neighboring step instead. For information about when and how this -affects results, please see +The "input" keyword allows to specify an optional state file that +contains the restart information needed to continue a previous +simulation state. However, because "fix colvars" records its state in +LAMMPS :doc:`binary restart ` files, this is usually not needed +when using the :doc:`read_restart ` command. + +The *unwrap* keyword controls whether wrapped or unwrapped coordinates +are passed to the Colvars library for calculation of the collective +variables and the resulting forces. The default is *yes*, i.e. the +image flags are used to reconstruct the absolute atom positions. +Setting this to *no* will use the current local coordinates that are +wrapped back into the simulation cell at each re-neighboring step +instead. For information about when and how this affects results, +please see `https://colvars.github.io/colvars-refman-lammps/colvars-refman-lammps.html#sec:colvar_atom_groups_wrapping `_. -The *tstat* keyword can be either "NULL" or the label of a thermostatting -fix that thermostats all atoms in the fix colvars group. This will be -used to provide the colvars module with the current thermostat target -temperature. +The *tstat* keyword can be either "NULL" or the label of a +thermostatting fix that thermostats all atoms in the fix colvars +group. This will be used to provide the colvars module with the current +thermostat target temperature. The *seed* keyword contains the seed for the random number generator that will be used in the colvars module. @@ -119,36 +122,38 @@ that will be used in the colvars module. Restarting """""""""" -This fix writes the current state of the Colvars module into :doc:`binary -restart files `. This is in addition to the text-mode -".colvars.state" state file that is written by the Colvars module itself. -The information contained in both files is identical, and the binary LAMMPS -restart file is also used by fix colvars when :doc:`read_restart -` is called in a LAMMPS script. In that case, there is -typically no need to specify the *input* keyword. +This fix writes the current state of the Colvars module into +:doc:`binary restart files `. This is in addition to the +text-mode ".colvars.state" state file that is written by the Colvars +module itself. The information contained in both files is identical, +and the binary LAMMPS restart file is also used by fix colvars when +:doc:`read_restart ` is called in a LAMMPS script. In +that case, there is typically no need to specify the *input* keyword. -As long as LAMMPS binary restarts will be used to continue a simulation, it -is safe to delete the ".colvars.state" files to save space. However, when a -LAMMPS simulation is restarted using :doc:`read_data `, the -Colvars state file must be available and loaded via the "input" keyword or -via a "fix_modify Colvars load" command (see below). +As long as LAMMPS binary restarts will be used to continue a simulation, +it is safe to delete the ".colvars.state" files to save space. However, +when a LAMMPS simulation is restarted using :doc:`read_data +`, the Colvars state file must be available and loaded via +the "input" keyword or via a "fix_modify Colvars load" command (see +below). When restarting, the fix and the Colvars module should be created and -configured using either the original configuration file(s). +configured using the original configuration file(s). Output """""" This fix computes a global scalar which can be accessed by various -:doc:`output commands `. The scalar is the energy due to all -external potentials defined in the Colvars configuration. The scalar value -calculated by this fix is "extensive". +:doc:`output commands `. The scalar is the energy due to +all external potentials defined in the Colvars configuration. The +scalar value calculated by this fix is "extensive". Aside from the state information in a ".colvars.state" file, other -`output files `_ -are produced by Colvars depending on the type of simulation. -For this reason, the "output" keyword is required for fix colvars. +`output files +`_ +are produced by Colvars depending on the type of simulation. For this +reason, the "output" keyword is required for fix colvars. Controlling Colvars via `fix_modify` @@ -156,18 +161,18 @@ Controlling Colvars via `fix_modify` .. versionadded:: Colvars_2023-06-04 -The :doc:`fix_modify ` command may be used on "fix colvars" in -either one of two ways: +The :doc:`fix_modify ` command may be used on "fix colvars" +in either one of two ways: -(1) Provide updated values for the fix parameters, such as *output*, *input*, - *unwrap*, *tstat* and *seed*. Additionally, the :doc:`fix_modify - ` *energy* keyword is supported by this fix to add the energy - change from the biasing force added by Colvars to the global potential - energy of the system as part of :doc:`thermodynamic output ` - (the default is :doc:`fix_modify energy no `). - For example, in a multi-step LAMMPS script involving multiple thermostats - (e.g. fix nvt followed by fix npt), Colvars can read a new thermostat's - target temperature like this: +(1) Provide updated values for the fix parameters, such as *output*, + *input*, *unwrap*, *tstat* and *seed*. Additionally, the + :doc:`fix_modify ` *energy* keyword is supported by this fix + to add the energy change from the biasing force added by Colvars to the + global potential energy of the system as part of :doc:`thermodynamic + output ` (the default is :doc:`fix_modify energy no + `). For example, in a multi-step LAMMPS script involving + multiple thermostats (e.g. fix nvt followed by fix npt), Colvars can + read a new thermostat's target temperature like this: .. code-block:: LAMMPS @@ -186,10 +191,11 @@ either one of two ways: LAMMPS variables referenced by their string representation "${variable}" will be expanded immediately. Note also that this - variable expansion *will also happen within quotes*, similar to what the - :doc:`mdi ` command provides. This feature makes it possible to use - the values of certain LAMMPS variables in Colvars configuration strings. - For example, to synchronize the LAMMPS and Colvars dump frequencies: + variable expansion *will also happen within quotes*, similar to what + the :doc:`mdi ` command provides. This feature makes it + possible to use the values of certain LAMMPS variables in Colvars + configuration strings. For example, to synchronize the LAMMPS and + Colvars dump frequencies: .. code-block:: LAMMPS @@ -199,27 +205,27 @@ either one of two ways: .. note:: - Although it is possible to use :doc:`fix_modify ` at any time, - its results will only reflect the state of the Colvars module at the end - of the most recent "run" or "minimize" command. Any new configuration - added via "fix_modify Colvars configfile" or "fix_modify Colvars config" - will only be loaded when the simulation resumes. Configuration files or - strings will be parsed in the same sequence as they were provided in the - LAMMPS script. + Although it is possible to use :doc:`fix_modify ` at any + time, its results will only reflect the state of the Colvars module + at the end of the most recent "run" or "minimize" command. Any new + configuration added via "fix_modify Colvars configfile" or + "fix_modify Colvars config" will only be loaded when the simulation + resumes. Configuration files or strings will be parsed in the same + sequence as they were provided in the LAMMPS script. Restrictions """""""""""" -This fix is provided by the COLVARS package and is only available if LAMMPS -was built with that package (default in most builds). Some of the features -also require code available from the LEPTON package. See the :doc:`Build -package ` page for more info. +This fix is provided by the COLVARS package and is only available if +LAMMPS was built with that package (default in most builds). Some of +the features also require code available from the LEPTON package. See +the :doc:`Build package ` page for more info. There can only be one Colvars instance defined at a time. Since the -interface communicates only the minimum required amount of information, and -the Colvars module itself can handle an arbitrary number of collective -variables, this is not a limitation of functionality. +interface communicates only the minimum required amount of information, +and the Colvars module itself can handle an arbitrary number of +collective variables, this is not a limitation of functionality. Related commands diff --git a/doc/src/fix_damping_cundall.rst b/doc/src/fix_damping_cundall.rst index 5c532f08d0..19c1e29a6a 100644 --- a/doc/src/fix_damping_cundall.rst +++ b/doc/src/fix_damping_cundall.rst @@ -85,9 +85,12 @@ using an :doc:`atom-style variable `. This non-viscous damping presents the following advantages: -1. damping is independent of velocity, equally damping regions with distinct natural frequencies, -2. damping affects acceleration and vanishes for steady uniform motion of the particles, -3. damping parameter :math:`\gamma` is dimensionless and does not require scaling. +#. damping is independent of velocity, equally damping regions with + distinct natural frequencies, +#. damping affects acceleration and vanishes for steady uniform motion + of the particles, +#. damping parameter :math:`\gamma` is dimensionless and does not + require scaling. ---------- @@ -95,27 +98,28 @@ Restart, fix_modify, output, run start/stop, minimize info """"""""""""""""""""""""""""""""""""""""""""""""""""""""""" No information about this fix is written to :doc:`binary restart files -`. None of the :doc:`fix_modify ` options are -relevant to this fix. No global or per-atom quantities are stored by -this fix for access by various :doc:`output commands `. -No parameter of this fix can be used with the *start/stop* keywords of -the :doc:`run ` command. +`. No global or per-atom quantities are stored by this fix for +access by various :doc:`output commands `. No parameter +of this fix can be used with the *start/stop* keywords of the :doc:`run +` command. The :doc:`fix_modify ` *respa* option is supported by this fix. This allows to set at which level of the :doc:`r-RESPA ` -integrator the fix is modifying forces/torques. Default is the outermost level. +integrator the fix is modifying forces/torques. Default is the outermost +level. -The forces/torques due to this fix are imposed during an energy minimization, -invoked by the :doc:`minimize ` command. This fix should only -be used with damped dynamics minimizers that allow for +The forces/torques due to this fix are imposed during an energy +minimization, invoked by the :doc:`minimize ` command. This +fix should only be used with damped dynamics minimizers that allow for non-conservative forces. See the :doc:`min_style ` command for details. Restrictions """""""""""" -This fix is part of the GRANULAR package. It is only enabled if -LAMMPS was built with that package. See the :doc:`Build package ` page for more info. +This fix is part of the GRANULAR package. It is only enabled if LAMMPS +was built with that package. See the :doc:`Build package +` page for more info. This fix requires that atoms store torque and a radius as defined by the :doc:`atom_style sphere ` command. From 511b642a603152f8440191a3ae4f9c4aba9bf30e Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 14 Aug 2024 01:44:17 -0400 Subject: [PATCH 290/499] use math environments to typeset math expressions. make consistent. --- doc/src/fix_deform_pressure.rst | 24 ++++++++++++------------ 1 file changed, 12 insertions(+), 12 deletions(-) diff --git a/doc/src/fix_deform_pressure.rst b/doc/src/fix_deform_pressure.rst index f2881c5e28..b01e898c65 100644 --- a/doc/src/fix_deform_pressure.rst +++ b/doc/src/fix_deform_pressure.rst @@ -172,10 +172,10 @@ specific details of a simulation. Testing different values is recommended. By default, there is no limit on the resulting strain rate in any dimension. A maximum limit can be applied using the :ref:`max/rate ` -option. Akin to :doc:`fix nh `, pressures in different dimensions -can be coupled using the :ref:`couple ` option. This means -the instantaneous pressure along coupled dimensions are averaged and the box -strains identically along the coupled dimensions. +option. Akin to :doc:`fix npt and nph `, pressures in different +dimensions can be coupled using the :ref:`couple ` option. +This means the instantaneous pressure along coupled dimensions are averaged +and the box strains identically along the coupled dimensions. The *pressure/mean* style changes a dimension's box length to maintain a constant mean pressure defined as the trace of the pressure tensor. @@ -204,7 +204,7 @@ off-diagonal component of the pressure tensor. This option attempts to maintain a specified target value using a linear controller where the tilt factor T evolves according to the equation -.. parsed-literal:: +.. math:: \frac{d T(t)}{dt} = L(t) k (P - P_t) @@ -225,17 +225,17 @@ the applied strain using the :ref:`max/rate ` option. The *erate/rescale* style operates similarly to the *erate* style with a specified strain rate in units of 1/time. The difference is that the change in the tilt factor will depend on the current length of -the box perpendicular to the shear direction, L, instead of the -original length, L0. The tilt factor T as a function of time will +the box perpendicular to the shear direction, *L*, instead of the +original length, *L0*. The tilt factor T as a function of time will change as -.. parsed-literal:: +.. math:: - T(t) = T(t-1) + L\*erate\* \Delta t + T(t) = T(t-1) + L \cdot \mathrm{erate} \cdot \Delta t -where T(t-1) is the tilt factor on the previous timestep and :math:`\Delta t` -is the timestep size. This option may be useful in scenarios where -L changes in time. +where T(t-1) is the tilt factor on the previous timestep and +:math:`\Delta t` is the timestep size. This option may be useful +in scenarios where *L* changes in time. ---------- From a7df221b14261d81883dbc45f4a5299008a4909c Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 14 Aug 2024 01:46:18 -0400 Subject: [PATCH 291/499] correct indentation to comply with sphinx requirements --- doc/src/fix_colvars.rst | 16 ++++++++-------- 1 file changed, 8 insertions(+), 8 deletions(-) diff --git a/doc/src/fix_colvars.rst b/doc/src/fix_colvars.rst index 4cfa9688c0..c8ffec90c8 100644 --- a/doc/src/fix_colvars.rst +++ b/doc/src/fix_colvars.rst @@ -165,14 +165,14 @@ The :doc:`fix_modify ` command may be used on "fix colvars" in either one of two ways: (1) Provide updated values for the fix parameters, such as *output*, - *input*, *unwrap*, *tstat* and *seed*. Additionally, the - :doc:`fix_modify ` *energy* keyword is supported by this fix - to add the energy change from the biasing force added by Colvars to the - global potential energy of the system as part of :doc:`thermodynamic - output ` (the default is :doc:`fix_modify energy no - `). For example, in a multi-step LAMMPS script involving - multiple thermostats (e.g. fix nvt followed by fix npt), Colvars can - read a new thermostat's target temperature like this: + *input*, *unwrap*, *tstat* and *seed*. Additionally, the + :doc:`fix_modify ` *energy* keyword is supported by this fix + to add the energy change from the biasing force added by Colvars to the + global potential energy of the system as part of :doc:`thermodynamic + output ` (the default is :doc:`fix_modify energy no + `). For example, in a multi-step LAMMPS script involving + multiple thermostats (e.g. fix nvt followed by fix npt), Colvars can + read a new thermostat's target temperature like this: .. code-block:: LAMMPS From cf0bc0e6bbf73e29dda15821f5e11e7d618c1288 Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Wed, 14 Aug 2024 00:03:10 -0600 Subject: [PATCH 292/499] docs: update install section --- doc/src/Install_git.rst | 4 ++-- doc/src/Install_tarball.rst | 2 +- doc/src/Install_windows.rst | 2 +- 3 files changed, 4 insertions(+), 4 deletions(-) diff --git a/doc/src/Install_git.rst b/doc/src/Install_git.rst index 45e364a226..35b6429f0c 100644 --- a/doc/src/Install_git.rst +++ b/doc/src/Install_git.rst @@ -60,7 +60,7 @@ between them at any time using "git checkout ".) files (mostly by accident). If you do not need access to the entire commit history (most people don't), you can speed up the "cloning" process and reduce local disk space requirements by using the - *--depth* git command line flag. That will create a "shallow clone" + ``--depth`` git command line flag. That will create a "shallow clone" of the repository, which contains only a subset of the git history. Using a depth of 1000 is usually sufficient to include the head commits of the *develop*, the *release*, and the *maintenance* @@ -122,7 +122,7 @@ changed. How to do this depends on the build system you are using. .. code-block:: bash - cmake . --build + cmake --build . CMake should auto-detect whether it needs to re-run the CMake configuration step and otherwise redo the build for all files diff --git a/doc/src/Install_tarball.rst b/doc/src/Install_tarball.rst index 90dd27fa67..dcde2d848e 100644 --- a/doc/src/Install_tarball.rst +++ b/doc/src/Install_tarball.rst @@ -31,7 +31,7 @@ command: tar -xzvf lammps*.tar.gz This will create a LAMMPS directory with the version date in its name, -e.g. lammps-28Mar23. +e.g. ``lammps-28Mar23``. ---------- diff --git a/doc/src/Install_windows.rst b/doc/src/Install_windows.rst index 9c867aeb43..596f537909 100644 --- a/doc/src/Install_windows.rst +++ b/doc/src/Install_windows.rst @@ -34,7 +34,7 @@ When you download the installer package, you run it on your Windows machine. It will then prompt you with a dialog, where you can choose the installation directory, unpack and copy several executables, potential files, documentation PDFs, selected example files, etc. It -will then update a few system settings (e.g. PATH, LAMMPS_POTENTIALS) +will then update a few system settings (e.g. ``PATH``, ``LAMMPS_POTENTIALS``) and add an entry into the Start Menu (with references to the documentation, LAMMPS homepage and more). From that menu, there is also a link to an uninstaller that removes the files and undoes the From e1a0cc29be133f099a0e42a17e5f100e32ae08b3 Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Wed, 14 Aug 2024 00:42:30 -0600 Subject: [PATCH 293/499] docs: update build section --- doc/src/Build_basics.rst | 61 ++++++++++++++++++------------- doc/src/Build_cmake.rst | 10 +++--- doc/src/Build_settings.rst | 74 +++++++++++++++++++++----------------- 3 files changed, 82 insertions(+), 63 deletions(-) diff --git a/doc/src/Build_basics.rst b/doc/src/Build_basics.rst index 45678938ef..f01c32bda9 100644 --- a/doc/src/Build_basics.rst +++ b/doc/src/Build_basics.rst @@ -37,8 +37,9 @@ standard. A more detailed discussion of that is below. .. code-block:: bash - -D BUILD_MPI=value # yes or no, default is yes if CMake finds MPI, else no - -D BUILD_OMP=value # yes or no, default is yes if a compatible compiler is detected + -D BUILD_MPI=value # yes or no, default is yes if CMake finds MPI + -D BUILD_OMP=value # yes or no, default is yes if a compatible compiler + # is detected -D LAMMPS_MACHINE=name # name = mpi, serial, mybox, titan, laptop, etc # no default value @@ -54,9 +55,9 @@ standard. A more detailed discussion of that is below. .. code-block:: bash - make mpi # parallel build, produces lmp_mpi using Makefile.mpi - make serial # serial build, produces lmp_serial using Makefile/serial - make mybox # uses Makefile.mybox to produce lmp_mybox + make mpi # parallel build, produces lmp_mpi using Makefile.mpi + make serial # serial build, produces lmp_serial using Makefile/serial + make mybox # uses Makefile.mybox to produce lmp_mybox Any ``make machine`` command will look up the make settings from a file ``Makefile.machine`` in the folder ``src/MAKE`` or one of its @@ -74,15 +75,15 @@ standard. A more detailed discussion of that is below. this is ``-fopenmp``\ , which can be added to the ``CC`` and ``LINK`` makefile variables. - For the serial build the following make variables are set (see src/MAKE/Makefile.serial): + For the serial build the following make variables are set (see ``src/MAKE/Makefile.serial``): .. code-block:: make - CC = g++ - LINK = g++ - MPI_INC = -I../STUBS - MPI_PATH = -L../STUBS - MPI_LIB = -lmpi_stubs + CC = g++ + LINK = g++ + MPI_INC = -I../STUBS + MPI_PATH = -L../STUBS + MPI_LIB = -lmpi_stubs You also need to build the STUBS library for your platform before making LAMMPS itself. A ``make serial`` build does this for you @@ -231,24 +232,32 @@ LAMMPS. .. code-block:: bash # Building with GNU Compilers: - cmake ../cmake -DCMAKE_C_COMPILER=gcc -DCMAKE_CXX_COMPILER=g++ -DCMAKE_Fortran_COMPILER=gfortran + cmake -DCMAKE_C_COMPILER=gcc -DCMAKE_CXX_COMPILER=g++ \ + -DCMAKE_Fortran_COMPILER=gfortran ../cmake # Building with Intel Compilers: - cmake ../cmake -DCMAKE_C_COMPILER=icc -DCMAKE_CXX_COMPILER=icpc -DCMAKE_Fortran_COMPILER=ifort + cmake -DCMAKE_C_COMPILER=icc -DCMAKE_CXX_COMPILER=icpc \ + -DCMAKE_Fortran_COMPILER=ifort ../cmake # Building with Intel oneAPI Compilers: - cmake ../cmake -DCMAKE_C_COMPILER=icx -DCMAKE_CXX_COMPILER=icpx -DCMAKE_Fortran_COMPILER=ifx + cmake -DCMAKE_C_COMPILER=icx -DCMAKE_CXX_COMPILER=icpx \ + -DCMAKE_Fortran_COMPILER=ifx ../cmake # Building with LLVM/Clang Compilers: - cmake ../cmake -DCMAKE_C_COMPILER=clang -DCMAKE_CXX_COMPILER=clang++ -DCMAKE_Fortran_COMPILER=flang + cmake -DCMAKE_C_COMPILER=clang -DCMAKE_CXX_COMPILER=clang++ \ + -DCMAKE_Fortran_COMPILER=flang ../cmake # Building with PGI/Nvidia Compilers: - cmake ../cmake -DCMAKE_C_COMPILER=pgcc -DCMAKE_CXX_COMPILER=pgc++ -DCMAKE_Fortran_COMPILER=pgfortran + cmake -DCMAKE_C_COMPILER=pgcc -DCMAKE_CXX_COMPILER=pgc++ \ + -DCMAKE_Fortran_COMPILER=pgfortran ../cmake + # Building with the NVHPC Compilers: + cmake -DCMAKE_C_COMPILER=nvc -DCMAKE_CXX_COMPILER=nvc++ \ + -DCMAKE_Fortran_COMPILER=nvfortran ../cmake For compiling with the Clang/LLVM compilers a CMake preset is provided that can be loaded with - `-C ../cmake/presets/clang.cmake`. Similarly, - `-C ../cmake/presets/intel.cmake` should switch the compiler - toolchain to the legacy Intel compilers, `-C ../cmake/presets/oneapi.cmake` + ``-C ../cmake/presets/clang.cmake``. Similarly, + ``-C ../cmake/presets/intel.cmake`` should switch the compiler + toolchain to the legacy Intel compilers, ``-C ../cmake/presets/oneapi.cmake`` will switch to the LLVM based oneAPI Intel compilers, - and `-C ../cmake/presets/pgi.cmake` - will switch the compiler to the PGI compilers. + ``-C ../cmake/presets/pgi.cmake`` will switch the compiler to the PGI compilers, + and ``-C ../cmake/presets/nvhpc.cmake`` will switch to the NVHPC compilers. Furthermore, you can set ``CMAKE_TUNE_FLAGS`` to specifically add compiler flags to tune for optimal performance on given hosts. @@ -388,7 +397,8 @@ running LAMMPS from Python via its library interface. make machine # build LAMMPS executable lmp_machine make mode=static machine # same as "make machine" - make mode=shared machine # build LAMMPS shared lib liblammps_machine.so instead + make mode=shared machine # build LAMMPS shared lib liblammps_machine.so + # instead The "static" build will generate a static library called ``liblammps_machine.a`` and an executable named ``lmp_machine``\ , @@ -450,7 +460,7 @@ installation. Including or removing debug support ----------------------------------- -By default the compilation settings will include the *-g* flag which +By default the compilation settings will include the ``-g`` flag which instructs the compiler to include debug information (e.g. which line of source code a particular instruction correspond to). This can be extremely useful in case LAMMPS crashes and can help to provide crucial @@ -463,7 +473,7 @@ If this is a concern, you can change the compilation settings or remove the debug information from the LAMMPS executable: - **Traditional make**: edit your ``Makefile.`` to remove the - *-g* flag from the ``CCFLAGS`` and ``LINKFLAGS`` definitions + ``-g`` flag from the ``CCFLAGS`` and ``LINKFLAGS`` definitions - **CMake**: use ``-D CMAKE_BUILD_TYPE=Release`` or explicitly reset the applicable compiler flags (best done using the text mode or graphical user interface). @@ -488,7 +498,8 @@ using CMake or Make. .. code-block:: bash - -D BUILD_TOOLS=value # yes or no (default). Build binary2txt, chain.x, micelle2d.x, msi2lmp, phana, stl_bin2txt + -D BUILD_TOOLS=value # yes or no (default). Build binary2txt, chain.x, + # micelle2d.x, msi2lmp, phana, stl_bin2txt -D BUILD_LAMMPS_GUI=value # yes or no (default). Build LAMMPS-GUI The generated binaries will also become part of the LAMMPS installation diff --git a/doc/src/Build_cmake.rst b/doc/src/Build_cmake.rst index e622f9f208..9768d7066c 100644 --- a/doc/src/Build_cmake.rst +++ b/doc/src/Build_cmake.rst @@ -131,17 +131,17 @@ file called ``CMakeLists.txt`` (for LAMMPS it is located in the configuration step. The cache file contains all current CMake settings. To modify settings, enable or disable features, you need to set -*variables* with either the *-D* command line flag (``-D +*variables* with either the ``-D`` command line flag (``-D VARIABLE1_NAME=value``) or change them in the text mode of the graphical -user interface. The *-D* flag can be used several times in one command. +user interface. The ``-D`` flag can be used several times in one command. For your convenience, we provide :ref:`CMake presets ` that combine multiple settings to enable optional LAMMPS packages or use -a different compiler tool chain. Those are loaded with the *-C* flag +a different compiler tool chain. Those are loaded with the ``-C`` flag (``-C ../cmake/presets/basic.cmake``). This step would only be needed once, as the settings from the preset files are stored in the ``CMakeCache.txt`` file. It is also possible to customize the build -by adding one or more *-D* flags to the CMake command line. +by adding one or more ``-D`` flags to the CMake command line. Generating files for alternate build tools (e.g. Ninja) and project files for IDEs like Eclipse, CodeBlocks, or Kate can be selected using the *-G* @@ -171,7 +171,7 @@ files. E.g. with: In that case the resulting binaries are not in the build folder directly but in subdirectories corresponding to the build type (i.e. Release in the example from above). Similarly, for running unit tests the -configuration is selected with the *-C* flag: +configuration is selected with the ``-C`` flag: .. code-block:: bash diff --git a/doc/src/Build_settings.rst b/doc/src/Build_settings.rst index 2abe6c4678..a2dfa386f3 100644 --- a/doc/src/Build_settings.rst +++ b/doc/src/Build_settings.rst @@ -63,8 +63,10 @@ libraries and better pipelining for packing and communication. .. code-block:: bash - -D FFT=value # FFTW3 or MKL or KISS, default is FFTW3 if found, else KISS - -D FFT_KOKKOS=value # FFTW3 or MKL or KISS or CUFFT or HIPFFT, default is KISS + -D FFT=value # FFTW3 or MKL or KISS, default is FFTW3 if found, + # else KISS + -D FFT_KOKKOS=value # FFTW3 or MKL or KISS or CUFFT or HIPFFT, + # default is KISS -D FFT_SINGLE=value # yes or no (default), no = double precision -D FFT_PACK=value # array (default) or pointer or memcpy -D FFT_USE_HEFFTE=value # yes or no (default), yes links to heFFTe @@ -94,7 +96,8 @@ libraries and better pipelining for packing and communication. -D MKL_INCLUDE_DIR=path # ditto for Intel MKL library -D FFT_MKL_THREADS=on # enable using threaded FFTs with MKL libraries -D MKL_LIBRARY=path # path to MKL libraries - -D FFT_HEFFTE_BACKEND=value # FFTW or MKL or empty/undefined for the stock heFFTe back end + -D FFT_HEFFTE_BACKEND=value # FFTW or MKL or empty/undefined for the stock + # heFFTe backend -D Heffte_ROOT=path # path to an existing heFFTe installation .. note:: @@ -113,7 +116,8 @@ libraries and better pipelining for packing and communication. .. code-block:: make - FFT_INC = -DFFT_FFTW3 # -DFFT_FFTW3, -DFFT_FFTW (same as -DFFT_FFTW3), -DFFT_MKL, or -DFFT_KISS + FFT_INC = -DFFT_FFTW3 # -DFFT_FFTW3, -DFFT_FFTW (same as -DFFT_FFTW3), + # -DFFT_MKL, or -DFFT_KISS # default is KISS if not specified FFT_INC = -DFFT_KOKKOS_CUFFT # -DFFT_KOKKOS_{FFTW,FFTW3,MKL,CUFFT,HIPFFT,KISS} # default is KISS if not specified @@ -125,18 +129,19 @@ libraries and better pipelining for packing and communication. .. code-block:: make - FFT_INC = -I/usr/local/include - FFT_PATH = -L/usr/local/lib - FFT_LIB = -lhipfft # hipFFT either precision - FFT_LIB = -lcufft # cuFFT either precision - FFT_LIB = -lfftw3 # FFTW3 double precision - FFT_LIB = -lfftw3 -lfftw3_omp # FFTW3 double precision with threads (needs -DFFT_FFTW_THREADS) - FFT_LIB = -lfftw3 -lfftw3f # FFTW3 single precision - FFT_LIB = -lmkl_intel_lp64 -lmkl_sequential -lmkl_core # MKL with Intel compiler, serial interface - FFT_LIB = -lmkl_gf_lp64 -lmkl_sequential -lmkl_core # MKL with GNU compiler, serial interface - FFT_LIB = -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core # MKL with Intel compiler, threaded interface - FFT_LIB = -lmkl_gf_lp64 -lmkl_gnu_thread -lmkl_core # MKL with GNU compiler, threaded interface - FFT_LIB = -lmkl_rt # MKL with automatic runtime selection of interface libs + FFT_INC = -I/usr/local/include + FFT_PATH = -L/usr/local/lib + FFT_LIB = -lhipfft # hipFFT either precision + FFT_LIB = -lcufft # cuFFT either precision + FFT_LIB = -lfftw3 # FFTW3 double precision + FFT_LIB = -lfftw3 -lfftw3_omp # FFTW3 double precision with threads + # (needs -DFFT_FFTW_THREADS) + FFT_LIB = -lfftw3 -lfftw3f # FFTW3 single precision + FFT_LIB = -lmkl_intel_lp64 -lmkl_sequential -lmkl_core # serial MKL with Intel compiler, + FFT_LIB = -lmkl_gf_lp64 -lmkl_sequential -lmkl_core # serial MKL with GNU compiler, + FFT_LIB = -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core # threaded MKL with Intel compiler + FFT_LIB = -lmkl_gf_lp64 -lmkl_gnu_thread -lmkl_core # threaded MKL with GNU compiler + FFT_LIB = -lmkl_rt # MKL with automatic runtime selection of interface libs As with CMake, you do not need to set paths in ``FFT_INC`` or ``FFT_PATH``, if the compiler can find the FFT header and library @@ -152,13 +157,13 @@ libraries and better pipelining for packing and communication. FFT_PATH = FFT_LIB = $(heffte_link) $(heffte_libs) - The heFFTe install path will contain `HeffteMakefile.in`. - which will define the `heffte_` include variables needed to link to heFFTe from + The heFFTe install path will contain ``HeffteMakefile.in``. + which will define the ``heffte_`` include variables needed to link to heFFTe from an external project using traditional make. - The `-DFFT_HEFFTE` is required to switch to using heFFTe, while the optional `-DFFT_HEFFTE_FFTW` - selects the desired heFFTe back end, e.g., `-DFFT_HEFFTE_FFTW` or `-DFFT_HEFFTE_MKL`, - omitting the variable will default to the `stock` back end. - The heFFTe `stock` back end is intended to be used for testing and debugging, + The ``-DFFT_HEFFTE`` is required to switch to using heFFTe, while the optional ``-DFFT_HEFFTE_FFTW`` + selects the desired heFFTe backend, e.g., ``-DFFT_HEFFTE_FFTW`` or ``-DFFT_HEFFTE_MKL``, + omitting the variable will default to the `stock` backend. + The heFFTe `stock` backend is intended to be used for testing and debugging, but is not performance optimized for large scale production runs. The `KISS FFT library `_ is @@ -184,7 +189,7 @@ it from `www.fftw.org `_. LAMMPS requires version Building FFTW for your box should be as simple as ``./configure; make; make install``. The install command typically requires root privileges (e.g. invoke it via sudo), unless you specify a local directory with -the "--prefix" option of configure. Type ``./configure --help`` to see +the ``--prefix`` option of configure. Type ``./configure --help`` to see various options. The Intel MKL math library is part of the Intel compiler suite. It @@ -360,12 +365,13 @@ requires the following settings: .. code-block:: bash - -D WITH_JPEG=value # yes or no - # default = yes if CMake finds JPEG development files, else no - -D WITH_PNG=value # yes or no - # default = yes if CMake finds PNG and ZLIB development files, else no - -D WITH_FFMPEG=value # yes or no - # default = yes if CMake can find ffmpeg, else no + -D WITH_JPEG=value # yes or no + # default = yes if CMake finds JPEG development files, else no + -D WITH_PNG=value # yes or no + # default = yes if CMake finds PNG and ZLIB development files, + # else no + -D WITH_FFMPEG=value # yes or no + # default = yes if CMake can find ffmpeg, else no Usually these settings are all that is needed. If CMake cannot find the graphics header, library, executable files, you can set @@ -387,8 +393,10 @@ requires the following settings: LMP_INC = -DLAMMPS_JPEG -DLAMMPS_PNG -DLAMMPS_FFMPEG - JPG_INC = -I/usr/local/include # path to jpeglib.h, png.h, zlib.h header files if make cannot find them - JPG_PATH = -L/usr/lib # paths to libjpeg.a, libpng.a, libz.a (.so) files if make cannot find them + JPG_INC = -I/usr/local/include # path to jpeglib.h, png.h, zlib.h headers + # if make cannot find them + JPG_PATH = -L/usr/lib # paths to libjpeg.a, libpng.a, libz.a (.so) + # files if make cannot find them JPG_LIB = -ljpeg -lpng -lz # library names As with CMake, you do not need to set ``JPG_INC`` or ``JPG_PATH``, @@ -428,8 +436,8 @@ including :doc:`read_data `, :doc:`rerun `, and .. code-block:: bash - -D WITH_GZIP=value # yes or no - # default is yes if CMake can find the gzip program, else no + -D WITH_GZIP=value # yes or no + # default is yes if CMake can find the gzip program .. tab:: Traditional make From 7ecdea20eb2b24611ac48ba3839b5ef91b76b707 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 14 Aug 2024 05:16:45 -0400 Subject: [PATCH 294/499] fix issue with pair style srp that broke regression test --- src/MISC/pair_srp.cpp | 7 ++++--- 1 file changed, 4 insertions(+), 3 deletions(-) diff --git a/src/MISC/pair_srp.cpp b/src/MISC/pair_srp.cpp index 2f45ba1ee9..8decae5aca 100644 --- a/src/MISC/pair_srp.cpp +++ b/src/MISC/pair_srp.cpp @@ -400,11 +400,12 @@ void PairSRP::coeff(int narg, char **arg) if (btype_str.size() > 0) btype = utils::expand_type_int(FLERR, btype_str, Atom::BOND, lmp); if ((btype > atom->nbondtypes) || (btype <= 0)) - error->all(FLERR,"Illegal pair_style command"); + error->all(FLERR,"Invalid bond type {} for pair style srp", btype); - bptype = utils::expand_type_int(FLERR, bptype_str, Atom::ATOM, lmp); + if (bptype_str.size() > 0) + bptype = utils::expand_type_int(FLERR, bptype_str, Atom::ATOM, lmp); if ((bptype < 1) || (bptype > atom->ntypes)) - error->all(FLERR,"Illegal bond particle type for srp"); + error->all(FLERR,"Invalid bond particle type {} for pair style srp", bptype); // reset cutoffs if explicitly set if (allocated) { From e0dad96e536dcae72a2d26c4b43f796bc9a8b6c2 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 14 Aug 2024 06:44:44 -0400 Subject: [PATCH 295/499] a couple more doc tweaks --- doc/src/fix_hyper_global.rst | 37 +++++++++++++++++++----------------- doc/src/fix_hyper_local.rst | 15 ++++++++------- 2 files changed, 28 insertions(+), 24 deletions(-) diff --git a/doc/src/fix_hyper_global.rst b/doc/src/fix_hyper_global.rst index 3ab1c8c995..f58c4780b0 100644 --- a/doc/src/fix_hyper_global.rst +++ b/doc/src/fix_hyper_global.rst @@ -111,15 +111,17 @@ The time boost factor for the system is given each timestep I by B_i = e^{\beta V^{max}_{ij}} -where :math:`\beta = \frac{1}{kT_{equil}}`, and :math:`T_{equil}` is the temperature of the system -and an argument to this fix. Note that :math:`B_i >= 1` at every step. +where :math:`\beta = \frac{1}{kT_{equil}}`, and :math:`T_{equil}` is the +temperature of the system and an argument to this fix. Note that +:math:`B_i >= 1` at every step. .. note:: - To run a GHD simulation, the input script must also use the :doc:`fix langevin ` command to thermostat the atoms at the - same *Tequil* as specified by this fix, so that the system is running - constant-temperature (NVT) dynamics. LAMMPS does not check that this - is done. + To run a GHD simulation, the input script must also use the :doc:`fix + langevin ` command to thermostat the atoms at the same + :math:`T_{equil}` as specified by this fix, so that the system is + running constant-temperature (NVT) dynamics. LAMMPS does not check + that this is done. The elapsed time :math:`t_{hyper}` for a GHD simulation running for *N* timesteps is simply @@ -142,19 +144,19 @@ factor is an input parameter; see the :doc:`fix hyper/local ` p Here is additional information on the input parameters for GHD. -The *cutbond* argument is the cutoff distance for defining bonds -between pairs of nearby atoms. A pair of *ij* atoms in their -equilibrium, minimum-energy configuration, which are separated by a -distance :math:`R_{ij} < cutbond`, are flagged as a bonded pair. Setting +The *cutbond* argument is the cutoff distance for defining bonds between +pairs of nearby atoms. A pair of *ij* atoms in their equilibrium, +minimum-energy configuration, which are separated by a distance +:math:`R_{ij} < cutbond`, are flagged as a bonded pair. Setting *cubond* to be ~25% larger than the nearest-neighbor distance in a -crystalline lattice is a typical choice for solids, so that bonds -exist only between nearest neighbor pairs. +crystalline lattice is a typical choice for solids, so that bonds exist +only between nearest neighbor pairs. The *qfactor* argument is the limiting strain at which the bias potential goes to 0.0. It is dimensionless, so a value of 0.3 means a bond distance can be up to 30% larger or 30% smaller than the -equilibrium (quenched) R0ij distance and the two atoms in the bond -could still experience a non-zero bias force. +equilibrium (quenched) :math:`R^0_{ij}` distance and the two atoms in +the bond could still experience a non-zero bias force. If *qfactor* is set too large, then transitions from one energy basin to another are affected because the bias potential is non-zero at the @@ -187,9 +189,10 @@ correctly. There will just be fewer events because the hyper time rate does not change (as a function of hyper time). The *Tequil* argument is the temperature at which the system is -simulated; see the comment above about the :doc:`fix langevin ` thermostatting. It is also part of the -beta term in the exponential factor that determines how much boost is -achieved as a function of the bias potential. +simulated; see the comment above about the :doc:`fix langevin +` thermostatting. It is also part of the beta term in the +exponential factor that determines how much boost is achieved as a +function of the bias potential. In general, the lower the value of *Tequil* and the higher the value of *Vmax*, the more time boost will be achievable by the GHD diff --git a/doc/src/fix_hyper_local.rst b/doc/src/fix_hyper_local.rst index 26f8979ef1..499a12b9bc 100644 --- a/doc/src/fix_hyper_local.rst +++ b/doc/src/fix_hyper_local.rst @@ -135,9 +135,9 @@ to this fix. To run an LHD simulation, the input script must also use the :doc:`fix langevin ` command to thermostat the atoms at - the same *Tequil* as specified by this fix, so that the system is - running constant-temperature (NVT) dynamics. LAMMPS does not check - that this is done. + the same :math:`T_{equil}` as specified by this fix, so that the + system is running constant-temperature (NVT) dynamics. LAMMPS does + not check that this is done. Note that if *ij*\ == *kl*, then bond *ij* is a biased bond on that timestep, otherwise it is not. But regardless, the boost factor @@ -219,10 +219,11 @@ guarantee an accelerated time-accurate trajectory of the system. as for GHD), so that the :math:`C_{ij}` remain near unity. The *Tequil* argument is the temperature at which the system is -simulated; see the comment above about the :doc:`fix langevin ` thermostatting. It is also part of the -beta term in the exponential factor that determines how much boost is -achieved as a function of the bias potential. See the discussion of -the *Btarget* argument below. +simulated; see the comment above about the :doc:`fix langevin +` thermostatting. It is also part of the beta term in the +exponential factor that determines how much boost is achieved as a +function of the bias potential. See the discussion of the *Btarget* +argument below. As discussed above, the *Dcut* argument is the distance required between two locally maxstrain bonds for them to both be selected as From 9e6715504b52e4692edcd9499b7689c05c560c6c Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 14 Aug 2024 06:59:57 -0400 Subject: [PATCH 296/499] fix typo and reformat --- doc/src/fix_colvars.rst | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/doc/src/fix_colvars.rst b/doc/src/fix_colvars.rst index c8ffec90c8..4730e29c67 100644 --- a/doc/src/fix_colvars.rst +++ b/doc/src/fix_colvars.rst @@ -47,9 +47,9 @@ Description This fix interfaces LAMMPS to the collective variables `Colvars `_ library, which allows to accelerate -sampling of rare events and the computation of freeenergy surfaces and -potentials of mean force (PMFs) for any set of collective variables -using a variety of sampling methods (e.g. umbrella-sampling, +sampling of rare events and the computation of free energy surfaces +and potentials of mean force (PMFs) for any set of collective +variables using a variety of sampling methods (e.g. umbrella-sampling, metadynamics, ABF...). This documentation describes only the "fix colvars" command itself in a From 6a91f2ec672a99ebae52373030f34b6bc2d8cf06 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 14 Aug 2024 10:32:46 -0400 Subject: [PATCH 297/499] bibliography cleanup --- doc/src/Bibliography.rst | 53 +++++++++++++++++++++++---------- doc/src/Howto_spc.rst | 4 +-- doc/src/angle_dipole.rst | 4 +-- doc/src/atc_hardy_fields.rst | 6 ++-- doc/src/atc_hardy_gradients.rst | 9 +++++- doc/src/atc_hardy_rates.rst | 9 +++++- doc/src/fix_neb_spin.rst | 4 +-- doc/src/fix_wall_ees.rst | 4 +-- doc/src/neb_spin.rst | 20 ++++++------- doc/src/pair_dipole.rst | 10 +++---- doc/src/pair_hdnnp.rst | 15 ++-------- doc/src/pair_polymorphic.rst | 4 +-- doc/src/pair_quip.rst | 4 +-- 13 files changed, 87 insertions(+), 59 deletions(-) diff --git a/doc/src/Bibliography.rst b/doc/src/Bibliography.rst index 9778340c94..6e0c257ba3 100644 --- a/doc/src/Bibliography.rst +++ b/doc/src/Bibliography.rst @@ -1,6 +1,12 @@ Bibliography ************ +**(Abascal1)** + Abascal, Sanz, Fernandez, Vega, J Chem Phys, 122, 234511 (2005) + +**(Abascal2)** + Abascal, J Chem Phys, 123, 234505 (2005) + **(Ackland)** Ackland, Jones, Phys Rev B, 73, 054104 (2006). @@ -22,21 +28,24 @@ Bibliography **(Agnolin and Roux 2007)** Agnolin, I. & Roux, J-N. (2007). Internal states of model isotropic granular packings. I. Assembling process, geometry, and contact networks. Phys. Rev. E, 76, 061302. +**(Ahrens-Iwers2022)** + Ahrens-Iwers *et al.*, J. Chem. Phys. 157, 084801 (2022). + +**(Ahrens-Iwers)** + Ahrens-Iwers and Meissner, J. Chem. Phys. 155, 104104 (2021). + **(Aktulga)** Aktulga, Fogarty, Pandit, Grama, Parallel Computing, 38, 245-259 (2012). **(Albe)** J.\ Nord, K. Albe, P. Erhart, and K. Nordlund, J. Phys.: Condens. Matter, 15, 5649(2003). -**(Albe)** +**(Albe1)** K.\ Albe, K. Nordlund, J. Nord, and A. Kuronen, Phys. Rev. B, 66, 035205 (2002). **(Allen)** Allen and Germano, Mol Phys 104, 3225-3235 (2006). -**(Allen)** - Allen and Tildesley, Computer Simulation of Liquids, Clarendon Press, Oxford, 1987. - **(AllenTildesley)** Allen and Tildesley, Computer Simulation of Liquids, Oxford University Press (1987) @@ -49,6 +58,9 @@ Bibliography **(Anderson)** Anderson, Mukherjee, Critchley, Ziegler, and Lipton "POEMS: Parallelizable Open-source Efficient Multibody Software ", Engineering With Computers (2006). +**(Appshaw)** + Appshaw, Seddon, Hanna, Soft. Matter,18, 1747(2022). + **(Avendano)** C.\ Avendano, T. Lafitte, A. Galindo, C. S. Adjiman, G. Jackson, E. Muller, J Phys Chem B, 115, 11154 (2011). @@ -58,7 +70,7 @@ Bibliography **(Babadi)** Babadi, Ejtehadi, Everaers, J Comp Phys, 219, 770-779 (2006). -**(Babadi)** +**(Babadi2)** Babadi and Ejtehadi, EPL, 77 (2007) 23002. **(Baczewski)** @@ -73,23 +85,23 @@ Bibliography **(Ballenegger)** Ballenegger, Arnold, Cerda, J Chem Phys, 131, 094107 (2009). -**(Banna)** - Volkov, Banna, Comp. Mater. Sci. 176, 109410 (2020). - **(Barrat)** Barrat and Rodney, J. Stat. Phys, 144, 679 (2011). **(Barrett)** Barrett, Tschopp, El Kadiri, Scripta Mat. 66, p.666 (2012). +**(Barros)** + Barros, Sinkovits, Luijten, J. Chem. Phys, 140, 064903 (2014) + **(Bartok)** Bartok, Payne, Risi, Csanyi, Phys Rev Lett, 104, 136403 (2010). **(Bartok2010)** Bartok, Payne, Risi, Csanyi, Phys Rev Lett, 104, 136403 (2010). -**(Bartok_2010)** - AP Bartok, MC Payne, R Kondor, and G Csanyi, Physical Review Letters 104, 136403 (2010). +**(Bartok2013)** + Bartok, Kondor, Csanyi, Phys Rev B, 87, 184115 (2013). **(Bartok_PhD)** A Bartok-Partay, PhD Thesis, University of Cambridge, (2010). @@ -97,30 +109,36 @@ Bibliography **(Baskes)** Baskes, Phys Rev B, 46, 2727-2742 (1992). +**(Baskes2)** + Baskes, Phys Rev B, 75, 094113 (2007). + **(Beck)** Beck, Molecular Physics, 14, 311 (1968). +**(Becton)** + Becton, Averett, Wang, Biomech. Model. Mechanobiology, 18, 425-433(2019). + +**(Behler and Parrinello 2007)** + Behler, J.; Parrinello, M. Phys. Rev. Lett. 2007, 98 (14), 146401. + **(Bennet)** Bennet, J Comput Phys, 22, 245 (1976) **(Berardi)** Berardi, Fava, Zannoni, Chem Phys Lett, 297, 8-14 (1998). Berardi, Muccioli, Zannoni, J Chem Phys, 128, 024905 (2008). -**(Berendsen)** - Berendsen, Grigera, Straatsma, J Phys Chem, 91, 6269-6271 (1987). - **(Berendsen)** Berendsen, Postma, van Gunsteren, DiNola, Haak, J Chem Phys, 81, 3684 (1984). +**(Berendsen2)** + Berendsen, Grigera, Straatsma, J Phys Chem, 91, 6269-6271 (1987). + **(Bessarab)** Bessarab, Uzdin, Jonsson, Comp Phys Comm, 196, 335-347 (2015). **(Beutler)** Beutler, Mark, van Schaik, Gerber, van Gunsteren, Chem Phys Lett, 222, 529 (1994). -**(Bialke)** - J.\ Bialke, T. Speck, and H Loewen, Phys. Rev. Lett. 108, 168301, 2012. - **(Bird)** G.\ A. Bird, "Molecular Gas Dynamics and the Direct Simulation of Gas Flows" (1994). @@ -310,6 +328,9 @@ Bibliography **(Erdmann)** U.\ Erdmann , W. Ebeling, L. Schimansky-Geier, and F. Schweitzer, Eur. Phys. J. B 15, 105-113, 2000. +**(Eshelby)** + J.D. Eshelby, Philos. Trans. Royal Soc. London A, Math. Phys. Sci., Vol. 244, No. 877 (1951) pp. 87-112; J. Elasticity, Vol. 5, Nos. 3-4 (1975) pp. 321-335] + **(Espanol and Revenga)** Espanol, Revenga, Physical Review E, 67, 026705 (2003). diff --git a/doc/src/Howto_spc.rst b/doc/src/Howto_spc.rst index 6dedfe40c4..e4dadb20e7 100644 --- a/doc/src/Howto_spc.rst +++ b/doc/src/Howto_spc.rst @@ -33,7 +33,7 @@ the partial charge assignments change: | O charge = -0.8476 | H charge = 0.4238 -See the :ref:`(Berendsen) ` reference for more details on both +See the :ref:`(Berendsen2) ` reference for more details on both the SPC and SPC/E models. Below is the code for a LAMMPS input file and a molecule file @@ -149,4 +149,4 @@ Wikipedia also has a nice article on `water models `: +:ref:`(AllenTildesley) `: .. math:: @@ -129,5 +129,5 @@ lipid membranes, PloS ONE 6(12): e28637, 2011. .. _Allen1: -**(Allen)** Allen & Tildesley, Computer Simulation of Liquids, +**(AllenTildesley)** Allen & Tildesley, Computer Simulation of Liquids, Clarendon Press, Oxford, 1987. diff --git a/doc/src/atc_hardy_fields.rst b/doc/src/atc_hardy_fields.rst index 0159bb55ab..f8ab82eb58 100644 --- a/doc/src/atc_hardy_fields.rst +++ b/doc/src/atc_hardy_fields.rst @@ -34,7 +34,7 @@ Syntax - internal_energy : total internal energy (potential + thermal) per unit volume - energy : total energy (potential + kinetic) per unit volume - number_density : number of atoms per unit volume - - eshelby_stress : configurational stress (energy-momentum) tensor defined by [Eshelby]_ + - eshelby_stress : configurational stress (energy-momentum) tensor defined by :ref:`(Eshelby) ` - vacancy_concentration : volume fraction of vacancy content - type_concentration : volume fraction of a specific atom type @@ -83,4 +83,6 @@ By default, no fields are output. References """""""""" -.. [Eshelby] J.D. Eshelby, Philos. Trans. Royal Soc. London A, Math. Phys. Sci., Vol. 244, No. 877 (1951) pp. 87-112; J. Elasticity, Vol. 5, Nos. 3-4 (1975) pp. 321-335] +.. _Eshelby1: + +**(Eshelby)** J.D. Eshelby, Philos. Trans. Royal Soc. London A, Math. Phys. Sci., Vol. 244, No. 877 (1951) pp. 87-112; J. Elasticity, Vol. 5, Nos. 3-4 (1975) pp. 321-335] diff --git a/doc/src/atc_hardy_gradients.rst b/doc/src/atc_hardy_gradients.rst index 52d05eac7c..93770b2249 100644 --- a/doc/src/atc_hardy_gradients.rst +++ b/doc/src/atc_hardy_gradients.rst @@ -32,7 +32,7 @@ Syntax - internal_energy : total internal energy (potential + thermal) per unit volume - energy : total energy (potential + kinetic) per unit volume - number_density : number of atoms per unit volume - - eshelby_stress : configurational stress (energy-momentum) tensor defined by [Eshelby]_ + - eshelby_stress : configurational stress (energy-momentum) tensor defined by :ref:`(Eshelby) ` - vacancy_concentration : volume fraction of vacancy content - type_concentration : volume fraction of a specific atom type @@ -72,3 +72,10 @@ Default """"""" None. + +References +"""""""""" + +.. _Eshelby3: + +**(Eshelby)** J.D. Eshelby, Philos. Trans. Royal Soc. London A, Math. Phys. Sci., Vol. 244, No. 877 (1951) pp. 87-112; J. Elasticity, Vol. 5, Nos. 3-4 (1975) pp. 321-335] diff --git a/doc/src/atc_hardy_rates.rst b/doc/src/atc_hardy_rates.rst index 0c23e211ba..7ed09eff83 100644 --- a/doc/src/atc_hardy_rates.rst +++ b/doc/src/atc_hardy_rates.rst @@ -32,7 +32,7 @@ Syntax - internal_energy : total internal energy (potential + thermal) per unit volume - energy : total energy (potential + kinetic) per unit volume - number_density : number of atoms per unit volume - - eshelby_stress : configurational stress (energy-momentum) tensor defined by [Eshelby]_ + - eshelby_stress : configurational stress (energy-momentum) tensor defined by :ref:`(Eshelby) ` - vacancy_concentration : volume fraction of vacancy content - type_concentration : volume fraction of a specific atom type @@ -72,3 +72,10 @@ Default """"""" None. + +References +"""""""""" + +.. _Eshelby2: + +**(Eshelby)** J.D. Eshelby, Philos. Trans. Royal Soc. London A, Math. Phys. Sci., Vol. 244, No. 877 (1951) pp. 87-112; J. Elasticity, Vol. 5, Nos. 3-4 (1975) pp. 321-335] diff --git a/doc/src/fix_neb_spin.rst b/doc/src/fix_neb_spin.rst index d04ba367c4..8afe18aa0d 100644 --- a/doc/src/fix_neb_spin.rst +++ b/doc/src/fix_neb_spin.rst @@ -44,7 +44,7 @@ energy relaxes toward the saddle point (i.e. the point of highest energy along the MEP), and a second relaxation is performed. The nudging forces are calculated as explained in -:ref:`(BessarabB) `). +:ref:`(Bessarab) `). See this reference for more explanation about their expression. Restart, fix_modify, output, run start/stop, minimize info @@ -81,5 +81,5 @@ none .. _BessarabB: -**(BessarabB)** Bessarab, Uzdin, Jonsson, Comp Phys Comm, 196, +**(Bessarab)** Bessarab, Uzdin, Jonsson, Comp Phys Comm, 196, 335-347 (2015). diff --git a/doc/src/fix_wall_ees.rst b/doc/src/fix_wall_ees.rst index 7bcfc830e2..e154d57dea 100644 --- a/doc/src/fix_wall_ees.rst +++ b/doc/src/fix_wall_ees.rst @@ -71,7 +71,7 @@ energy of wall-particle interactions E is given by: \sigma_{n}^5 \left(r^2-\sigma_{n}^2\right)} \right]\qquad \sigma_n < r < r_c -Introduced by Babadi and Ejtehadi in :ref:`(Babadi) +Introduced by Babadi and Ejtehadi in :ref:`(Babadi2) `. Here, *r* is the distance from the particle to the wall at position *coord*, and Rc is the *cutoff* distance at which the particle and wall no longer interact. Also, :math:`\sigma_n` is @@ -182,4 +182,4 @@ none .. _BabadiEjtehadi: -**(Babadi)** Babadi and Ejtehadi, EPL, 77 (2007) 23002. +**(Babadi2)** Babadi and Ejtehadi, EPL, 77 (2007) 23002. diff --git a/doc/src/neb_spin.rst b/doc/src/neb_spin.rst index 1d42ff884c..62ca9f32cb 100644 --- a/doc/src/neb_spin.rst +++ b/doc/src/neb_spin.rst @@ -56,7 +56,7 @@ of the energy barrier associated with a transition state, e.g. spins to perform a collective rotation from one energy basin to another. The implementation in LAMMPS follows the discussion in the -following paper: :ref:`(BessarabA) `. +following paper: :ref:`(Bessarab) `. Each replica runs on a partition of one or more processors. Processor partitions are defined at run-time using the :doc:`-partition command-line switch `. Note that if you have MPI installed, you @@ -129,7 +129,7 @@ is assigned to be a fraction of the angular distance. The "angular distance" between the starting and final point is evaluated in the geodesic sense, as described in - :ref:`(BessarabA) `. + :ref:`(Bessarab) `. .. note:: @@ -224,7 +224,7 @@ For intermediate replicas, it is the cumulative angular distance (normalized by the total cumulative angular distance) between adjacent replicas, where "distance" is defined as the length of the 3N-vector of the geodesic distances in spin coordinates, with N the number of -GNEB spins involved (see equation (13) in :ref:`(BessarabA) `). +GNEB spins involved (see equation (13) in :ref:`(Bessarab) `). These outputs allow you to monitor NEB's progress in finding a good energy barrier. *N1* and *N2* must both be multiples of *Nevery*\ . @@ -243,7 +243,7 @@ In the second stage of GNEB, the replica with the highest energy is selected and the inter-replica forces on it are converted to a force that drives its spin coordinates to the top or saddle point of the barrier, via the barrier-climbing calculation described in -:ref:`(BessarabA) `. As before, the other replicas rearrange +:ref:`(Bessarab) `. As before, the other replicas rearrange themselves along the MEP so as to be roughly equally spaced. When both stages are complete, if the GNEB calculation was successful, @@ -321,11 +321,11 @@ maximum torque component of any atom in any replica. The potential gradients are the two-norm of the 3N-length magnetic precession vector solely due to the interaction potential i.e. without adding in inter-replica forces, and projected along the path tangent (as detailed -in Appendix D of :ref:`(BessarabA) `). +in Appendix D of :ref:`(Bessarab) `). The "reaction coordinate" (RD) for each replica is the two-norm of the 3N-length vector of geodesic distances between its spins and the preceding -replica's spins (see equation (13) of :ref:`(BessarabA) `), added to +replica's spins (see equation (13) of :ref:`(Bessarab) `), added to the RD of the preceding replica. The RD of the first replica RD1 = 0.0; the RD of the final replica RDN = RDT, the total reaction coordinate. The normalized RDs are divided by RDT, so that they form a monotonically @@ -340,9 +340,9 @@ screen and master log.lammps file by adding the *verbose* keyword. This information include the following. The "GradVidottan" are the projections of the potential gradient for the replica i on its tangent vector (as detailed in Appendix D of -:ref:`(BessarabA) `). +:ref:`(Bessarab) `). The "DNi" are the non normalized geodesic distances (see equation (13) -of :ref:`(BessarabA) `), between a replica i and the next replica +of :ref:`(Bessarab) `), between a replica i and the next replica i+1. For the last replica, this distance is not defined and a "NAN" value is the corresponding output. @@ -372,7 +372,7 @@ parameters. A c file script in provided in the tool/spin/interpolate_gneb directory, that interpolates the MEP given the information provided by the *verbose* output option (as detailed in Appendix D of -:ref:`(BessarabA) `). +:ref:`(Bessarab) `). ---------- @@ -403,5 +403,5 @@ none .. _BessarabA: -**(BessarabA)** Bessarab, Uzdin, Jonsson, Comp Phys Comm, 196, +**(Bessarab)** Bessarab, Uzdin, Jonsson, Comp Phys Comm, 196, 335-347 (2015). diff --git a/doc/src/pair_dipole.rst b/doc/src/pair_dipole.rst index bea80bfc45..06c95ba149 100644 --- a/doc/src/pair_dipole.rst +++ b/doc/src/pair_dipole.rst @@ -124,7 +124,7 @@ and the vector r = Ri - Rj is the separation vector between the two particles. Note that Eqq and Fqq are simply Coulombic energy and force, Fij = -Fji as symmetric forces, and Tij != -Tji since the torques do not act symmetrically. These formulas are discussed in -:ref:`(Allen) ` and in :ref:`(Toukmaji) `. +:ref:`(AllenTildesley) ` and in :ref:`(Toukmaji) `. Also note, that in the code, all of these terms (except Elj) have a :math:`C/\epsilon` prefactor, the same as the Coulombic term in the @@ -140,7 +140,7 @@ moment. In general, a shifted-force potential is a (slightly) modified potential containing extra terms that make both the energy and its derivative go to zero at the cutoff distance; this removes (cutoff-related) problems in energy conservation and any numerical -instability in the equations of motion :ref:`(Allen) +instability in the equations of motion :ref:`(AllenTildesley) `. Shifted-force interactions for the Lennard-Jones (E_LJ), charge-charge (Eqq), charge-dipole (Eqp), dipole-charge (Epq) and dipole-dipole (Epp) potentials are computed by these formulas for the @@ -221,10 +221,10 @@ shifted-force formula for the Lennard-Jones potential is reported in :ref:`(Stoddard) `. The original (non-shifted) formulas for the electrostatic potentials, forces and torques can be found in :ref:`(Price) `. The shifted-force electrostatic potentials -have been obtained by applying equation 5.13 of :ref:`(Allen) +have been obtained by applying equation 5.13 of :ref:`(AllenTildesley) `. The formulas for the corresponding forces and torques have been obtained by applying the 'chain rule' as in appendix C.3 of -:ref:`(Allen) `. +:ref:`(AllenTildesley) `. If one cutoff is specified in the pair_style command, it is used for both the LJ and Coulombic (q,p) terms. If two cutoffs are specified, @@ -378,7 +378,7 @@ none .. _Allen2: -**(Allen)** Allen and Tildesley, Computer Simulation of Liquids, +**(AllenTildesley)** Allen and Tildesley, Computer Simulation of Liquids, Clarendon Press, Oxford, 1987. .. _Toukmaji2: diff --git a/doc/src/pair_hdnnp.rst b/doc/src/pair_hdnnp.rst index 1bd3030bf5..f07a0f08a3 100644 --- a/doc/src/pair_hdnnp.rst +++ b/doc/src/pair_hdnnp.rst @@ -210,21 +210,12 @@ The default options are *dir* = "hdnnp/", *showew* = yes, *showewsum* = 0, *maxe .. _Behler_Parrinello_2007: -**(Behler and Parrinello 2007)** `Behler, J.; Parrinello, M. Generalized -Neural-Network Representation of High-Dimensional Potential-Energy Surfaces. -Phys. Rev. Lett. 2007, 98 (14), 146401. -`__ +**(Behler and Parrinello 2007)** Behler, J.; Parrinello, M. Phys. Rev. Lett. 2007, 98 (14), 146401. .. _Singraber_Behler_Dellago_2019: -**(Singraber, Behler and Dellago 2019)** `Singraber, A.; Behler, J.; Dellago, C. -Library-Based LAMMPS Implementation of High-Dimensional Neural Network -Potentials. J. Chem. Theory Comput. 2019, 15 (3), 1827-1840 -`__ +**(Singraber, Behler and Dellago 2019)** Singraber, A.; Behler, J.; Dellago, C. J., Chem. Theory Comput. 2019, 15 (3), 1827-1840 .. _Singraber_et_al_2019: -**(Singraber et al 2019)** `Singraber, A.; Morawietz, T.; Behler, J.; Dellago, -C. Parallel Multistream Training of High-Dimensional Neural Network Potentials. -J. Chem. Theory Comput. 2019, 15 (5), 3075-3092. -`__ +**(Singraber et al 2019)** Singraber, A.; Morawietz, T.; Behler, J.; Dellago, C., J. Chem. Theory Comput. 2019, 15 (5), 3075-3092. diff --git a/doc/src/pair_polymorphic.rst b/doc/src/pair_polymorphic.rst index 8968c9d7d2..2c9f118a86 100644 --- a/doc/src/pair_polymorphic.rst +++ b/doc/src/pair_polymorphic.rst @@ -75,7 +75,7 @@ instance, the potential reduces to a Stillinger-Weber potential G_{JIK}\left(\cos\theta\right) & = \left(\cos\theta+\frac{1}{3}\right)^2 The potential reduces to a Tersoff potential (:ref:`Tersoff ` -or :ref:`Albe `) if we set +or :ref:`Albe1 `) if we set .. math:: @@ -351,7 +351,7 @@ Related commands .. _poly-Albe: -**(Albe)** K. Albe, K. Nordlund, J. Nord, and A. Kuronen, Phys. Rev. B, 66, 035205 (2002). +**(Albe1)** K. Albe, K. Nordlund, J. Nord, and A. Kuronen, Phys. Rev. B, 66, 035205 (2002). .. _Wang3: diff --git a/doc/src/pair_quip.rst b/doc/src/pair_quip.rst index 1cb6cf6f08..d40d4c3179 100644 --- a/doc/src/pair_quip.rst +++ b/doc/src/pair_quip.rst @@ -29,7 +29,7 @@ from GitHub: `https://github.com/libAtoms/QUIP `_. The interface is chiefly intended to be used to run Gaussian Approximation Potentials (GAP), which are described in the following publications: -:ref:`(Bartok et al) ` and :ref:`(PhD thesis of Bartok) `. +:ref:`(Bartok et al) ` and :ref:`(PhD thesis of Bartok) `. Only a single pair_coeff command is used with the *quip* style that specifies a QUIP potential file containing the parameters of the @@ -103,7 +103,7 @@ Related commands .. _Bartok_2010: -**(Bartok_2010)** AP Bartok, MC Payne, R Kondor, and G Csanyi, Physical +**(Bartok2010)** AP Bartok, MC Payne, R Kondor, and G Csanyi, Physical Review Letters 104, 136403 (2010). .. _Bartok_PhD: From 9144f7abcfa3c3e1c15bbc81f40b46fe88ba6fac Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 14 Aug 2024 11:06:35 -0400 Subject: [PATCH 298/499] populate dump style index by moving commands off of commands_list.rst --- doc/src/Manual.rst | 40 ++++++++++++++++++++------------------- doc/src/commands_list.rst | 9 --------- doc/src/dumps.rst | 5 +++-- 3 files changed, 24 insertions(+), 30 deletions(-) diff --git a/doc/src/Manual.rst b/doc/src/Manual.rst index df18f62164..37e014be18 100644 --- a/doc/src/Manual.rst +++ b/doc/src/Manual.rst @@ -144,26 +144,28 @@ Indices and tables * :ref:`genindex` * :ref:`search` -.. _webbrowser: -.. admonition:: Web Browser Compatibility - :class: note +.. only:: html - The HTML version of the manual makes use of advanced features present - in "modern" web browsers. This leads to incompatibilities with older - web browsers and specific vendor browsers (e.g. Internet Explorer on Windows) - where parts of the pages are not rendered as expected (e.g. the layout is - broken or mathematical expressions not typeset). In that case we - recommend to install/use a different/newer web browser or use - the `PDF version of the manual `_. + .. _webbrowser: + .. admonition:: Web Browser Compatibility + :class: note - The following web browser versions have been verified to work as - expected on Linux, macOS, and Windows where available: + The HTML version of the manual makes use of advanced features present + in "modern" web browsers. This leads to incompatibilities with older + web browsers and specific vendor browsers (e.g. Internet Explorer on Windows) + where parts of the pages are not rendered as expected (e.g. the layout is + broken or mathematical expressions not typeset). In that case we + recommend to install/use a different/newer web browser or use + the `PDF version of the manual `_. - - Safari version 11.1 and later - - Firefox version 54 and later - - Chrome version 54 and later - - Opera version 41 and later - - Edge version 80 and later + The following web browser versions have been verified to work as + expected on Linux, macOS, and Windows where available: - Also Android version 7.1 and later and iOS version 11 and later have - been verified to render this website as expected. + - Safari version 11.1 and later + - Firefox version 54 and later + - Chrome version 54 and later + - Opera version 41 and later + - Edge version 80 and later + + Also Android version 7.1 and later and iOS version 11 and later have + been verified to render this website as expected. diff --git a/doc/src/commands_list.rst b/doc/src/commands_list.rst index b297b6dbf5..dc5731f579 100644 --- a/doc/src/commands_list.rst +++ b/doc/src/commands_list.rst @@ -31,15 +31,6 @@ Commands dihedral_write dimension displace_atoms - dump - dump_adios - dump_cfg_uef - dump_h5md - dump_image - dump_modify - dump_molfile - dump_netcdf - dump_vtk dynamical_matrix echo fix diff --git a/doc/src/dumps.rst b/doc/src/dumps.rst index 4a8f387338..6e0ec95b45 100644 --- a/doc/src/dumps.rst +++ b/doc/src/dumps.rst @@ -1,8 +1,9 @@ Dump Styles -############### +########### .. toctree:: :maxdepth: 1 :glob: - dump* + dump + dump_* From 9b97e37f72d1954d848a2528933967aca8c7c68b Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 14 Aug 2024 12:18:17 -0400 Subject: [PATCH 299/499] strip off common namespace components from index entries --- doc/src/pair_quip.rst | 2 +- doc/utils/sphinx-config/conf.py.in | 6 ++++++ 2 files changed, 7 insertions(+), 1 deletion(-) diff --git a/doc/src/pair_quip.rst b/doc/src/pair_quip.rst index d40d4c3179..96a6e21767 100644 --- a/doc/src/pair_quip.rst +++ b/doc/src/pair_quip.rst @@ -29,7 +29,7 @@ from GitHub: `https://github.com/libAtoms/QUIP `_. The interface is chiefly intended to be used to run Gaussian Approximation Potentials (GAP), which are described in the following publications: -:ref:`(Bartok et al) ` and :ref:`(PhD thesis of Bartok) `. +:ref:`(Bartok et al) ` and :ref:`(PhD thesis of Bartok) `. Only a single pair_coeff command is used with the *quip* style that specifies a QUIP potential file containing the parameters of the diff --git a/doc/utils/sphinx-config/conf.py.in b/doc/utils/sphinx-config/conf.py.in index e2451cd4f1..d12decf1a2 100644 --- a/doc/utils/sphinx-config/conf.py.in +++ b/doc/utils/sphinx-config/conf.py.in @@ -383,6 +383,12 @@ man_pages = [ #man_show_urls = False +# strip off LAMMPS_NS:: from index entries +cpp_index_common_prefix = [ + 'LAMMPS_NS::', + '_LMP_STYLE_CONST::', '_LMP_TYPE_CONST::', '_LMP_VAR_CONST::', +] + # -- Options for Texinfo output ------------------------------------------- # Grouping the document tree into Texinfo files. List of tuples From f36f3ca26b1a1fb3273561ba06f4f22570db8f9b Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 14 Aug 2024 12:18:26 -0400 Subject: [PATCH 300/499] make index single column --- doc/utils/sphinx-config/conf.py.in | 1 + 1 file changed, 1 insertion(+) diff --git a/doc/utils/sphinx-config/conf.py.in b/doc/utils/sphinx-config/conf.py.in index d12decf1a2..9b48c659f1 100644 --- a/doc/utils/sphinx-config/conf.py.in +++ b/doc/utils/sphinx-config/conf.py.in @@ -297,6 +297,7 @@ latex_elements = { \setcounter{tocdepth}{2} \renewcommand{\sfdefault}{ptm} % Use Times New Roman font for \textrm \renewcommand{\sfdefault}{phv} % Use Helvetica font for \textsf +\usepackage[columns=1]{idxlayout} % create index with only one column % Set up math fonts to match text fonts \DeclareSymbolFont{operators} {OT1}{ptm}{m}{n} \DeclareSymbolFont{bold} {OT1}{ptm}{bx}{n} From ffeb74c05f57e0e670c28f1d00d1366995f23a21 Mon Sep 17 00:00:00 2001 From: jtclemm Date: Wed, 14 Aug 2024 10:41:08 -0600 Subject: [PATCH 301/499] Adding py links to python scatter --- doc/src/Python_scatter.rst | 16 +++++++++------- 1 file changed, 9 insertions(+), 7 deletions(-) diff --git a/doc/src/Python_scatter.rst b/doc/src/Python_scatter.rst index 5db4b5329c..da045d7b6b 100644 --- a/doc/src/Python_scatter.rst +++ b/doc/src/Python_scatter.rst @@ -23,11 +23,13 @@ passed by all calling processors, to individual atoms, which may be owned by different processors. Note that the data returned by the gather methods, -e.g. :code:`gather_atoms("x")`, is different from the data structure returned -by :code:`extract_atom("x")` in four ways. (1) :code:`gather_atoms()` returns a -vector which you index as x[i]; :code:`extract_atom()` returns an array -which you index as x[i][j]. (2) :code:`gather_atoms()` orders the atoms -by atom ID while :code:`extract_atom()` does not. (3) :code:`gather_atoms()` returns +e.g. :py:meth:`gather_atoms("x") `, is +different from the data structure returned by +:py:meth:`extract_atom("x") ` in four ways. +(1) :code:`gather_atoms()` returns a vector which you index as x[i]; +:code:`extract_atom()` returns an array which you index as x[i][j]. +(2) :code:`gather_atoms()` orders the atoms by atom ID while +:code:`extract_atom()` does not. (3) :code:`gather_atoms()` returns a list of all atoms in the simulation; :code:`extract_atoms()` returns just the atoms local to each processor. (4) Finally, the :code:`gather_atoms()` data structure is a copy of the atom coords stored internally in @@ -35,8 +37,8 @@ LAMMPS, whereas :code:`extract_atom()` returns an array that effectively points directly to the internal data. This means you can change values inside LAMMPS from Python by assigning a new values to the :code:`extract_atom()` array. To do this with the :code:`gather_atoms()` vector, you -need to change values in the vector, then invoke the :code:`scatter_atoms()` -method. +need to change values in the vector, then invoke the +:py:meth:`scatter_atoms("x") ` method. For the scatter methods, the array of coordinates passed to must be a ctypes vector of ints or doubles, allocated and initialized something From 60fe24acb47aa47b65da4f1331bce0fbab0d38e5 Mon Sep 17 00:00:00 2001 From: jtclemm Date: Wed, 14 Aug 2024 10:41:52 -0600 Subject: [PATCH 302/499] Edits to developer doc files --- doc/src/Developer_atom.rst | 12 ++++++------ doc/src/Developer_code_design.rst | 9 +++++---- doc/src/Developer_flow.rst | 2 +- doc/src/Developer_par_comm.rst | 5 ++--- doc/src/Developer_par_long.rst | 4 ++-- doc/src/Developer_par_neigh.rst | 2 +- doc/src/Developer_par_openmp.rst | 6 +++--- 7 files changed, 20 insertions(+), 20 deletions(-) diff --git a/doc/src/Developer_atom.rst b/doc/src/Developer_atom.rst index 8bc187ae7f..5171943c85 100644 --- a/doc/src/Developer_atom.rst +++ b/doc/src/Developer_atom.rst @@ -2,7 +2,7 @@ Accessing per-atom data ----------------------- This page discusses how per-atom data is managed in LAMMPS, how it can -be accessed, what communication patters apply, and some of the utility +be accessed, what communication patterns apply, and some of the utility functions that exist for a variety of purposes. @@ -14,11 +14,11 @@ As described on the :doc:`parallel partitioning algorithms simulation domain, either in a *brick* or *tiled* manner. Each MPI process *owns* exactly one subdomain and the atoms within it. To compute forces for tuples of atoms that are spread across sub-domain boundaries, -also a "halo" of *ghost* atoms are maintained within a the communication +also a "halo" of *ghost* atoms are maintained within the communication cutoff distance of its subdomain. The total number of atoms is stored in `Atom::natoms` (within any -typical class this can be referred to at `atom->natoms`. The number of +typical class this can be referred to at `atom->natoms`). The number of *owned* (or "local" atoms) are stored in `Atom::nlocal`; the number of *ghost* atoms is stored in `Atom::nghost`. The sum of `Atom::nlocal` over all MPI processes should be `Atom::natoms`. This is by default @@ -27,8 +27,8 @@ LAMMPS stops with a "lost atoms" error. For convenience also the property `Atom::nmax` is available, this is the maximum of `Atom::nlocal + Atom::nghost` across all MPI processes. -Per-atom properties are either managed by the atom style, or individual -classes. or as custom arrays by the individual classes. If only access +Per-atom properties are either managed by the atom style, individual +classes, or as custom arrays by the individual classes. If only access to *owned* atoms is needed, they are usually allocated to be of size `Atom::nlocal`, otherwise of size `Atom::nmax`. Please note that not all per-atom properties are available or updated on *ghost* atoms. For @@ -61,7 +61,7 @@ can be found via the `Atom::sametag` array. It points to the next atom index with the same tag or -1 if there are no more atoms with the same tag. The list will be exhaustive when starting with an index of an *owned* atom, since the atom IDs are unique, so there can only be one -such atom. Example code to count atoms with same atom ID in subdomain: +such atom. Example code to count atoms with same atom ID in a subdomain: .. code-block:: c++ diff --git a/doc/src/Developer_code_design.rst b/doc/src/Developer_code_design.rst index 844dbd0512..974266ec7f 100644 --- a/doc/src/Developer_code_design.rst +++ b/doc/src/Developer_code_design.rst @@ -69,7 +69,7 @@ The basic LAMMPS class hierarchy which is created by the LAMMPS class constructor is shown in :ref:`class-topology`. When input commands are processed, additional class instances are created, or deleted, or replaced. Likewise, specific member functions of specific classes are -called to trigger actions such creating atoms, computing forces, +called to trigger actions such as creating atoms, computing forces, computing properties, time-propagating the system, or writing output. Compositing and Inheritance @@ -110,9 +110,10 @@ As mentioned above, there can be multiple instances of classes derived from the ``Fix`` or ``Compute`` base classes. They represent a different facet of LAMMPS' flexibility, as they provide methods which can be called at different points within a timestep, as explained in -`Developer_flow`. This allows the input script to tailor how a specific -simulation is run, what diagnostic computations are performed, and how -the output of those computations is further processed or output. +the :doc:`How a timestep works ` doc page. This allows +the input script to tailor how a specific simulation is run, what +diagnostic computations are performed, and how the output of those +computations is further processed or output. Additional code sharing is possible by creating derived classes from the derived classes (e.g., to implement an accelerated version of a pair diff --git a/doc/src/Developer_flow.rst b/doc/src/Developer_flow.rst index 115d6ee6ae..17d75879ca 100644 --- a/doc/src/Developer_flow.rst +++ b/doc/src/Developer_flow.rst @@ -128,7 +128,7 @@ reflect particles off box boundaries in the :doc:`FixWallReflect class The ``decide()`` method in the Neighbor class determines whether neighbor lists need to be rebuilt on the current timestep (conditions can be changed using the :doc:`neigh_modify every/delay/check -` command. If not, coordinates of ghost atoms are +` command). If not, coordinates of ghost atoms are acquired by each processor via the ``forward_comm()`` method of the Comm class. If neighbor lists need to be built, several operations within the inner if clause of the pseudocode are first invoked. The diff --git a/doc/src/Developer_par_comm.rst b/doc/src/Developer_par_comm.rst index 88f0bf7fe9..2f94beb96f 100644 --- a/doc/src/Developer_par_comm.rst +++ b/doc/src/Developer_par_comm.rst @@ -4,8 +4,7 @@ Communication Following the selected partitioning scheme, all per-atom data is distributed across the MPI processes, which allows LAMMPS to handle very large systems provided it uses a correspondingly large number of MPI -processes. Since The per-atom data (atom IDs, positions, velocities, -types, etc.) To be able to compute the short-range interactions, MPI +processes. To be able to compute the short-range interactions, MPI processes need not only access to the data of atoms they "own" but also information about atoms from neighboring subdomains, in LAMMPS referred to as "ghost" atoms. These are copies of atoms storing required @@ -37,7 +36,7 @@ be larger than half the simulation domain. Efficient communication patterns are needed to update the "ghost" atom data, since that needs to be done at every MD time step or minimization -step. The diagrams of the `ghost-atom-comm` figure illustrate how ghost +step. The diagrams of the :ref:`ghost-atom-comm` figure illustrate how ghost atom communication is performed in two stages for a 2d simulation (three in 3d) for both a regular and irregular partitioning of the simulation box. For the regular case (left) atoms are exchanged first in the diff --git a/doc/src/Developer_par_long.rst b/doc/src/Developer_par_long.rst index 73b92e47c2..ecbcd81e64 100644 --- a/doc/src/Developer_par_long.rst +++ b/doc/src/Developer_par_long.rst @@ -93,7 +93,7 @@ processors, since each tile in the initial tiling overlaps with a handful of tiles in the final tiling. The transformations could also be done using collective communication -across all $P$ processors with a single call to ``MPI_Alltoall()``, but +across all :math:`P` processors with a single call to ``MPI_Alltoall()``, but this is typically much slower. However, for the specialized brick and pencil tiling illustrated in :ref:`fft-parallel` figure, collective communication across the entire MPI communicator is not required. In @@ -138,7 +138,7 @@ grid/particle operations that LAMMPS supports: :math:`O(P^{\frac{1}{2}})`. - For efficiency in performing 1d FFTs, the grid transpose - operations illustrated in Figure \ref{fig:fft} also involve + operations illustrated in Figure :ref:`fft-parallel` also involve reordering the 3d data so that a different dimension is contiguous in memory. This reordering can be done during the packing or unpacking of buffers for MPI communication. diff --git a/doc/src/Developer_par_neigh.rst b/doc/src/Developer_par_neigh.rst index c3eaf9c0f7..9fa279c7d0 100644 --- a/doc/src/Developer_par_neigh.rst +++ b/doc/src/Developer_par_neigh.rst @@ -149,7 +149,7 @@ supports: - Dependent on the "pair" setting of the :doc:`newton ` command, the "half" neighbor lists may contain **all** pairs of atoms where - atom *j* is a ghost atom (i.e. when the newton pair setting is *off*) + atom *j* is a ghost atom (i.e. when the newton pair setting is *off*). For the newton pair *on* setting the atom *j* is only added to the list if its *z* coordinate is larger, or if equal the *y* coordinate is larger, and that is equal, too, the *x* coordinate is larger. For diff --git a/doc/src/Developer_par_openmp.rst b/doc/src/Developer_par_openmp.rst index 7e2021de67..5551e185df 100644 --- a/doc/src/Developer_par_openmp.rst +++ b/doc/src/Developer_par_openmp.rst @@ -1,13 +1,13 @@ OpenMP Parallelism ^^^^^^^^^^^^^^^^^^ -The styles in the INTEL, KOKKOS, and OPENMP package offer to use OpenMP +The styles in the INTEL, KOKKOS, and OPENMP packages offer to use OpenMP thread parallelism to predominantly distribute loops over local data and thus follow an orthogonal parallelization strategy to the decomposition into spatial domains used by the :doc:`MPI partitioning `. For clarity, this section discusses only the implementation in the OPENMP package, as it is the simplest. The INTEL -and KOKKOS package offer additional options and are more complex since +and KOKKOS packages offer additional options and are more complex since they support more features and different hardware like co-processors or GPUs. @@ -16,7 +16,7 @@ keep the changes to the source code small, so that it would be easier to maintain the code and keep it in sync with the non-threaded standard implementation. This is achieved by a) making the OPENMP version a derived class from the regular version (e.g. ``PairLJCutOMP`` from -``PairLJCut``) and overriding only methods that are multi-threaded or +``PairLJCut``) and only overriding methods that are multi-threaded or need to be modified to support multi-threading (similar to what was done in the OPT package), b) keeping the structure in the modified code very similar so that side-by-side comparisons are still useful, and c) From 10f32e05484853ceacbfc3e04b0556f77d196d24 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 14 Aug 2024 13:12:44 -0400 Subject: [PATCH 303/499] make index single-column --- doc/utils/sphinx-config/conf.py.in | 9 +- doc/utils/sphinx-config/idxlayout.sty | 279 ++++++++++++++++++++++++++ 2 files changed, 286 insertions(+), 2 deletions(-) create mode 100644 doc/utils/sphinx-config/idxlayout.sty diff --git a/doc/utils/sphinx-config/conf.py.in b/doc/utils/sphinx-config/conf.py.in index 9b48c659f1..b467740ffa 100644 --- a/doc/utils/sphinx-config/conf.py.in +++ b/doc/utils/sphinx-config/conf.py.in @@ -342,6 +342,10 @@ latex_elements = { ''' } +# copy custom style file for tweaking index layout +latex_additional_files = [ + 'idxlayout.sty', +] # Grouping the document tree into LaTeX files. List of tuples # (source start file, target name, title, # author, documentclass [howto, manual, or own class]). @@ -362,13 +366,14 @@ latex_toplevel_sectioning = 'part' #latex_show_pagerefs = False # If true, show URL addresses after external links. -#latex_show_urls = False +latex_show_urls = 'no' +# latex_show_urls = 'footnote' # Documents to append as an appendix to all manuals. #latex_appendices = [] # If false, no module index is generated. -#latex_domain_indices = True +latex_domain_indices = False # -- Options for manual page output --------------------------------------- diff --git a/doc/utils/sphinx-config/idxlayout.sty b/doc/utils/sphinx-config/idxlayout.sty new file mode 100644 index 0000000000..76015e8f1e --- /dev/null +++ b/doc/utils/sphinx-config/idxlayout.sty @@ -0,0 +1,279 @@ +%% +%% This is file `idxlayout.sty', +%% generated with the docstrip utility. +%% +%% The original source files were: +%% +%% idxlayout.dtx (with options: `package') +%% +%% Copyright (C) 2010--2012 by Thomas Titz +%% +%% Permission is granted to distribute and/or modify this work under the +%% terms of the LaTeX Project Public License (LPPL), version 1.3c or +%% later. +%% +%% The LPPL maintenance status of this work is "maintained". +%% +%% This work consists of the files idxlayout.dtx, idxlayout.ins and +%% README and the derived files idxlayout.pdf and idxlayout.sty. +%% +\NeedsTeXFormat{LaTeX2e} +\ProvidesPackage{idxlayout}[2012/03/30 v0.4d Configurable index layout] +\RequirePackage{etoolbox,kvoptions,multicol} +\SetupKeyvalOptions{family=ila,prefix=ila@} +\newcommand*{\ila@defradiokey}[3][]{% + \define@key{ila}{#2}[#1]{% + \ifcsname ila@#3@##1\endcsname + \csname ila@#3@##1\expandafter\endcsname + \else + \PackageError{idxlayout}{Unknown value ##1 for option #2}% + \fi + }% +} +\newcounter{idxcols} +\define@key{ila}{columns}{\setcounter{idxcols}{#1}} +\setkeys{ila}{columns=2} +\@ifclassloaded{memoir}{% + \ifbool{onecolindex}{% + \setkeys{ila}{columns=1}% + }{% + }% + \appto{\onecolindex}{\setkeys{ila}{columns=1}}% + \appto{\twocolindex}{\setkeys{ila}{columns=2}}% +}{% + \newlength{\indexcolsep}% + \setlength{\indexcolsep}{35\p@}% + \newlength{\indexrule}% + \setlength{\indexrule}{\z@}% +} +\define@key{ila}{columnsep}{\setlength{\indexcolsep}{#1}} +\define@key{ila}{rule}{\setlength{\indexrule}{#1}} +\DeclareBoolOption{unbalanced} +\newlength{\ila@indentunit} +\define@key{ila}{indentunit}{\setlength{\ila@indentunit}{#1}} +\setkeys{ila}{indentunit=20\p@} +\DeclareStringOption{hangindent} +\DeclareStringOption{subindent} +\DeclareStringOption{subsubindent} +\renewcommand{\@idxitem}{\par\setlength{\hangindent}{\ila@hangindent}} +\def\ila@it@abshang{% + \renewcommand*{\ila@hangindent}{2\ila@indentunit}% + \renewcommand*{\ila@subindent}{\ila@indentunit}% + \renewcommand*{\ila@subsubindent}{1.5\ila@indentunit}% + \renewcommand{\subitem}{\@idxitem\hspace*{\ila@subindent}}% + \renewcommand{\subsubitem}{\@idxitem\hspace*{\ila@subsubindent}}% +} +\def\ila@it@relhang{% + \renewcommand*{\ila@hangindent}{1.5\ila@indentunit}% + \renewcommand*{\ila@subindent}{\ila@indentunit}% + \renewcommand*{\ila@subsubindent}{2\ila@indentunit}% + \renewcommand{\subitem}{% + \par + \deflength{\hangindent}{\ila@hangindent + \ila@subindent}% + \hspace*{\ila@subindent}% + }% + \renewcommand{\subsubitem}{% + \par + \deflength{\hangindent}{\ila@hangindent + \ila@subsubindent}% + \hspace*{\ila@subsubindent}% + }% +} +\newcommand*{\indexsubsdelim}{; } +\def\ila@it@singlepar{% + \renewcommand*{\ila@hangindent}{\ila@indentunit}% + \renewcommand{\subitem}{\unskip\indexsubsdelim}% + \renewcommand{\subsubitem}{\unskip\indexsubsdelim}% +} +\ila@defradiokey{itemlayout}{it} +\setkeys{ila}{itemlayout=abshang} +\newlength{\ila@initsep} +\define@key{ila}{initsep}{\setlength{\ila@initsep}{#1}} +\setkeys{ila}{initsep=10\p@ \@plus 5\p@ \@minus 3\p@} +\DeclareStringOption[\ila@initsep]{notesep} +\DeclareStringOption[80\p@]{minspace} +\renewcommand{\indexspace}{\par\vspace{\ila@initsep}} +\DeclareBoolOption{columnnote} +\newcommand*{\indexfont}{} +\def\ila@fo@current{\renewcommand*{\indexfont}{}} +\def\ila@fo@normalsize{\renewcommand*{\indexfont}{\normalsize}} +\def\ila@fo@small{\renewcommand*{\indexfont}{\small}} +\def\ila@fo@footnotesize{\renewcommand*{\indexfont}{\footnotesize}} +\ila@defradiokey{font}{fo} +\setkeys{ila}{font=current} +\newcommand*{\indexjustific}{} +\def\ila@ju@standard{% + \renewcommand*{\indexjustific}{% + \setlength{\parindent}{\z@}% + \setlength{\parfillskip}{\z@ \@plus 1fil}% + }% +} +\def\ila@ju@raggedright{\renewcommand*{\indexjustific}{\raggedright}} +\newcommand*{\ila@RaggedRight}{} +\def\ila@ju@RaggedRight{% + \renewcommand*{\indexjustific}{\ila@RaggedRight}% +} +\AtEndPreamble{% + \IfFileExists{ragged2e.sty}{% + \RequirePackage{ragged2e}% + \renewcommand*{\ila@RaggedRight}{\RaggedRight}% + }{% + \PackageWarning{idxlayout}{% + Package ragged2e not available, therefore\MessageBreak + substituting command raggedright for RaggedRight\MessageBreak + }% + \renewcommand*{\ila@RaggedRight}{\raggedright}% + }% +} +\ila@defradiokey{justific}{ju} +\setkeys{ila}{justific=standard} +\newcommand{\ila@prenote}{} +\newcommand{\setindexprenote}[1]{% + \def\ila@prenote{% + \begingroup#1\par\nobreak\endgroup + \vspace{\ila@notesep}% + }% +} +\newcommand*{\noindexprenote}{\let\ila@prenote\relax} +\noindexprenote +\newcommand*{\indexstheadcase}{\MakeUppercase} +\newcommand*{\ila@classtype}{0} +\@ifclassloaded{memoir}{% + \def\ila@classtype{2}% +}{% + \ifundef{\KOMAClassName}{% + }{% + \def\ila@classtype{1}% + }% +} +\ifcase\ila@classtype\relax + \DeclareBoolOption{totoc}% + \def\ila@prologue{% + \ifundef{\chapter}{% + \section*{\indexname}% + \ifbool{ila@totoc}{% + \addcontentsline{toc}{section}{\indexname}% + }{% + }% + }{% + \chapter*{\indexname}% + \ifbool{ila@totoc}{% + \addcontentsline{toc}{chapter}{\indexname}% + }{% + }% + }% + \@mkboth{\indexstheadcase\indexname}{\indexstheadcase\indexname}% + } +\or + \def\ila@tc@true{\KOMAoptions{index=totoc}}% + \def\ila@tc@false{\KOMAoptions{index=nottotoc}}% + \ila@defradiokey[true]{totoc}{tc}% + \providecommand{\MakeMarkcase}[1]{#1}% + \def\ila@prologue{% + \ifundef{\chapter}{% + }{% + \ifundef{\index@preamble}{% + }{% + \setchapterpreamble{\index@preamble}% + }% + }% + \idx@@heading{\indexname}% + \@mkboth{\MakeMarkcase{\indexname}}{\MakeMarkcase{\indexname}}% + \ifundef{\chapter}{% + }{% + \thispagestyle{\indexpagestyle}% + }% + } +\or + \def\ila@tc@true{\boolfalse{noindexintoc}}% + \def\ila@tc@false{\booltrue{noindexintoc}}% + \ila@defradiokey[true]{totoc}{tc}% + \def\ila@prologue{% + \chapter*{\indexname}% + \ifbool{noindexintoc}{% + }{% + \addcontentsline{toc}{chapter}{\indexname}% + }% + \ifbool{artopt}{% + }{% + \thispagestyle{indextitlepagestyle}% + }% + \indexmark + \preindexhook + } +\fi +\@ifpackageloaded{index}{% + \@ifpackagelater{index}{2004/01/21}{% + \let\ila@packindadjust\relax + }{% + \def\ila@packindadjust{% + \edef\indexname{\the\@nameuse{idxtitle@\@indextype}}% + \ifdefempty{\index@prologue}{% + }{% + \setindexprenote{\index@prologue}% + }% + }% + }% +}{% + \let\ila@packindadjust\relax +} +\ProcessKeyvalOptions* +\newcommand*{\idxlayout}[1]{\setkeys{ila}{#1}} +\renewenvironment{theindex}{% + \ifbool{@twocolumn}{% + \boolfalse{@restonecol}% + \onecolumn + }{% + \booltrue{@restonecol}% + }% + \setlength{\multicolsep}{\z@}% + \setlength{\columnsep}{\indexcolsep}% + \setlength{\columnseprule}{\indexrule}% + \ila@packindadjust + \def\ila@prologueplus{% + \ila@prologue + \indexfont + \ifbool{ila@columnnote}{% + }{% + \ila@prenote + }% + }% + \ifnumcomp{\theidxcols}{<}{\tw@}{% + \ila@prologueplus + }{% + \ifbool{ila@unbalanced}{% + \begin{multicols*}{\theidxcols}[\ila@prologueplus][\ila@minspace]% + }{% + \begin{multicols}{\theidxcols}[\ila@prologueplus][\ila@minspace]% + }% + }% + \setlength{\parskip}{\z@ \@plus 0.3\p@}% + \indexjustific + \ifundef{\chapter}{% + \ifundef{\index@preamble}{% + }{% + \index@preamble\par\nobreak + }% + }{% + }% + \ifbool{ila@columnnote}{% + \ila@prenote + }{% + }% + \let\item\@idxitem +}{% + \ifnumcomp{\theidxcols}{<}{\tw@}{% + }{% + \ifbool{ila@unbalanced}{% + \end{multicols*}% + }{% + \end{multicols}% + }% + }% + \ifbool{@restonecol}{% + }{% + \twocolumn + }% +} +\endinput +%% +%% End of file `idxlayout.sty'. From c68348911089149ebfedc3bd19eeac224c829df6 Mon Sep 17 00:00:00 2001 From: Germain Clavier Date: Wed, 14 Aug 2024 19:25:22 +0200 Subject: [PATCH 304/499] Added a valgrind section to Tools.rst. --- doc/src/Tools.rst | 14 ++++++++++++++ 1 file changed, 14 insertions(+) diff --git a/doc/src/Tools.rst b/doc/src/Tools.rst index 1c16d370b9..121066bf99 100644 --- a/doc/src/Tools.rst +++ b/doc/src/Tools.rst @@ -97,6 +97,7 @@ Miscellaneous tools * :ref:`Offline build tool ` * :ref:`singularity/apptainer ` * :ref:`SWIG interface ` + * :ref:`valgrind ` * :ref:`vim ` ---------- @@ -1210,6 +1211,19 @@ included. See the README file for more information. ---------- +.. _valgrind: + +valgrind tool +------------- + +The ``valgrind`` folder contains additional suppressions fur LAMMPS when using +valgrind's memcheck tool to search for memory access violation and memory +leaks. These suppressions are automatically invoked when running tests through +CMake "ctest -T memcheck". See the provided README file to add these +suppressions when running LAMMPS. + +---------- + .. _vim: vim tool From 30208f7173f60b16bcd73d6c0e412bae1f6c087f Mon Sep 17 00:00:00 2001 From: Germain Clavier Date: Wed, 14 Aug 2024 19:32:56 +0200 Subject: [PATCH 305/499] Added a tinker section to Tools.rst. --- doc/src/Tools.rst | 15 +++++++++++++++ 1 file changed, 15 insertions(+) diff --git a/doc/src/Tools.rst b/doc/src/Tools.rst index 121066bf99..35853186d2 100644 --- a/doc/src/Tools.rst +++ b/doc/src/Tools.rst @@ -58,6 +58,7 @@ Pre-processing tools * :ref:`polybond ` * :ref:`stl_bin2txt ` * :ref:`tabulate ` + * :ref:`tinker ` Post-processing tools ===================== @@ -1211,6 +1212,20 @@ included. See the README file for more information. ---------- +.. _tinker: + +tinker tool +-------------- + +The ``tinker`` folder contains Python scripts scripts to convert Tinker input +files to LAMMPS. + +See the README file for more information. + +Those scripts were written by Steve Plimpton sjplimp at gmail.com + +---------- + .. _valgrind: valgrind tool From e52c739814d5b0c2000025cb008dc733bd03d211 Mon Sep 17 00:00:00 2001 From: Germain Clavier Date: Wed, 14 Aug 2024 19:35:47 +0200 Subject: [PATCH 306/499] There are actually 3 scripts in the amber2lmp folder. Is the 99 format version necessary? --- doc/src/Tools.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/doc/src/Tools.rst b/doc/src/Tools.rst index 35853186d2..ab5cb2aa9e 100644 --- a/doc/src/Tools.rst +++ b/doc/src/Tools.rst @@ -111,7 +111,7 @@ Tool descriptions amber2lmp tool -------------------------- -The amber2lmp subdirectory contains two Python scripts for converting +The amber2lmp subdirectory contains three Python scripts for converting files back-and-forth between the AMBER MD code and LAMMPS. See the README file in amber2lmp for more information. From a91e534eabfec66bf83d759d68426e2c40059d06 Mon Sep 17 00:00:00 2001 From: Germain Clavier Date: Wed, 14 Aug 2024 19:57:48 +0200 Subject: [PATCH 307/499] Changed Germain Clavier's mail adress. --- doc/src/Tools.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/doc/src/Tools.rst b/doc/src/Tools.rst index ab5cb2aa9e..f651e93e32 100644 --- a/doc/src/Tools.rst +++ b/doc/src/Tools.rst @@ -304,7 +304,7 @@ The parameters for Cr were taken from: Lin Z B, Johnson R A and Zhigilei L V, Phys. Rev. B 77 214108 (2008). The Python version of the tool was authored by Germain Clavier -(TU Eindhoven) g.m.g.c.clavier at tue.nl or germain.clavier at gmail.com +(Unicaen) germain.clavier at unicaen.fr .. note:: From 892d2dda96d75c5f960e9c69fd6e0adbf6c6318c Mon Sep 17 00:00:00 2001 From: Germain Clavier Date: Wed, 14 Aug 2024 20:49:49 +0200 Subject: [PATCH 308/499] Added mention of the MatSci forum in the Errors_common introduction section after the section about mailing the devs. --- doc/src/Errors_common.rst | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/doc/src/Errors_common.rst b/doc/src/Errors_common.rst index 7aca0f14fa..3229181d00 100644 --- a/doc/src/Errors_common.rst +++ b/doc/src/Errors_common.rst @@ -39,7 +39,8 @@ figure out your physics or numerical mistakes, like choosing too big a timestep, specifying erroneous force field coefficients, or putting 2 atoms on top of each other! If you run into errors that LAMMPS does not catch that you think it should flag, please send an email to -the `developers `_. +the `developers `_ or create an new +topic on the dedicated `MatSci forum section `_. If you get an error message about an invalid command in your input script, you can determine what command is causing the problem by From 9d5710ad537f99e0d63684618f1859aae9aa479e Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 14 Aug 2024 14:57:53 -0400 Subject: [PATCH 309/499] some more documentation updates for bibliography --- doc/src/Bibliography.rst | 97 ++++++++++++++++++++++++++++++++++------ doc/src/fix_srd.rst | 6 +-- doc/src/pair_rann.rst | 12 ++--- doc/src/pair_snap.rst | 2 +- 4 files changed, 90 insertions(+), 27 deletions(-) diff --git a/doc/src/Bibliography.rst b/doc/src/Bibliography.rst index 6e0c257ba3..d564a77194 100644 --- a/doc/src/Bibliography.rst +++ b/doc/src/Bibliography.rst @@ -145,6 +145,15 @@ Bibliography **(Bitzek)** Bitzek, Koskinen, Gahler, Moseler, Gumbsch, Phys Rev Lett, 97, 170201 (2006). +**(Bolintineanu1)** + Bolintineanu, Lechman, Plimpton, Grest, Phys Rev E, 86, 066703 (2012). + +**(Bolintineanu2)** + Bolintineanu, Grest, Lechman, Pierce, Plimpton, Schunk, Comp Particle Mechanics, 1, 321-356 (2014). + +**(Bomont)** + Bomont, Bretonnet, J. Chem. Phys. 124, 054504 (2006). + **(Bond)** Bond and Leimkuhler, SIAM J Sci Comput, 30, p 134 (2007). @@ -152,7 +161,7 @@ Bibliography Boone, Babaei, Wilmer, J Chem Theory Comput, 15, 5579--5587 (2019). **(BoreschKarplus)** - Boresch and Karplus, J Phys Chem A, 103, 103 (1999) + Boresch and Karplus, J Phys Chem A, 103, 103 (1999). **(Botu1)** V.\ Botu and R. Ramprasad, Int. J. Quant. Chem., 115(16), 1074 (2015). @@ -187,8 +196,11 @@ Bibliography **(Buck)** Buck, Bouguet-Bonnet, Pastor, MacKerell Jr., Biophys J, 90, L36 (2006). +**(Bulacu)** + Bulacu, Goga, Zhao, Rossi, Monticelli, Periole, Tieleman, Marrink, J Chem Theory Comput, 9, 3282-3292 + **(Bussi)** - G.\ Bussi, M. Parrinello, Phs. Rev. E 75, 056707 (2007) + G. Bussi, T. Zykova-Timan, M. Parrinello, J Chem Phys, 130, 074101 (2009). **(Bussi1)** Bussi, Donadio and Parrinello, J. Chem. Phys. 126, 014101(2007) @@ -196,20 +208,20 @@ Bibliography **(Bussi2)** Bussi and Parrinello, Phys. Rev. E 75, 056707 (2007) -**(COMB)** +**(COMB_1)** + J.\ Yu, S. B. Sinnott, S. R. Phillpot, Phys Rev B, 75, 085311 (2007), + +**(COMB_2)** T.-R. Shan, B. D. Devine, T. W. Kemper, S. B. Sinnott, and S. R. Phillpot, Phys. Rev. B 81, 125328 (2010) **(COMB3)** T.\ Liang, T.-R. Shan, Y.-T. Cheng, B. D. Devine, M. Noordhoek, Y. Li, Z. Lu, S. R. Phillpot, and S. B. Sinnott, Mat. Sci. & Eng: R 74, 255-279 (2013). -**(COMB_1)** - J.\ Yu, S. B. Sinnott, S. R. Phillpot, Phys Rev B, 75, 085311 (2007), - **(Calhoun)** A.\ Calhoun, M. Pavese, G. Voth, Chem Phys Letters, 262, 415 (1996). **(Campana)** - C.\ Campana and M. H. Muser, *Practical Green's function approach to the simulation of elastic semi-infinite solids*, `Phys. Rev. B [74], 075420 (2006) `_ + C.\ Campana and M. H. Muser, Phys. Rev. B [74], 075420 (2006). **(Cao1)** J.\ Cao and B. Berne, J Chem Phys, 99, 2902 (1993). @@ -233,6 +245,9 @@ Bibliography Cerda, Ballenegger, Lenz, Holm, J Chem Phys 129, 234104 (2008) **(Ceriotti)** + M. Ceriotti, M. Parrinello, T. Markland, D. Manolopoulos, J. Chem. Phys. 133, 124104 (2010). + +**(Ceriotti1)** Ceriotti, Bussi and Parrinello, J Chem Theory Comput 6, 1170-80 (2010) **(Ceriotti2)** @@ -250,6 +265,18 @@ Bibliography **(Clarke)** Clarke and Smith, J Chem Phys, 84, 2290 (1986). +**(Clavier)** + G. Clavier, N. Desbiens, E. Bourasseau, V. Lachet, N. Brusselle-Dupend and B. Rousseau, Mol Sim, 43, 1413 (2017). + +**(Clemmer)** + Clemmer and Robbins, Phys. Rev. Lett. (2022). + +**(Clemmer1)** + Clemmer, Monti, Lechman, Soft Matter, 20, 1702 (2024). + +**(Clemmer2)** + Clemmer, Pierce, O'Connor, Nevins, Jones, Lechman, Tencer, Appl. Math. Model., 130, 310-326 (2024). + **(Coleman)** Coleman, Spearot, Capolungo, MSMSE, 21, 055020 (2013). @@ -262,8 +289,17 @@ Bibliography **(Cornell)** Cornell, Cieplak, Bayly, Gould, Merz, Ferguson, Spellmeyer, Fox, Caldwell, Kollman, JACS 117, 5179-5197 (1995). +**(Cundall, 1987)** + Cundall, P. A. Distinct Element Models of Rock and Soil + +**(Curk1)** + T. Curk, J. Yuan, and E. Luijten, JCP 156 (2022). + +**(Curk2)** + T. Curk and E. Luijten, PRL 126 (2021) + **(Cusentino)** - Cusentino, Wood, and Thompson, J Phys Chem A, xxx, xxxxx, (2020) + Cusentino, Wood, Thompson, J Phys Chem A, 124, 5456, (2020) **(Daivis and Todd)** Daivis and Todd, J Chem Phys, 124, 194103 (2006). @@ -286,6 +322,15 @@ Bibliography **(Daw2)** M.\ S. Daw, and M. I. Baskes, Phys. Rev. B, 29, 6443 (1984). +**(de Buyl)** + de Buyl, Colberg and Hofling, Comp. Phys. Comm. 185(6), 1546-1553 (2014) - + +**(Deissenbeck)** + Deissenbeck *et al.*, Phys. Rev. Letters 126, 136803 (2021). + +**(de Koning)** + de Koning and Antonelli, Phys Rev E, 53, 465 (1996). + **(DeVane)** Shinoda, DeVane, Klein, Soft Matter, 4, 2453-2462 (2008). @@ -295,12 +340,24 @@ Bibliography **(Destree)** M.\ Destree, F. Laupretre, A. Lyulin, and J.-P. Ryckaert, J Chem Phys, 112, 9632 (2000). +**(Dickel)** + Dickel, Francis, and Barrett, Computational Materials Science 171 (2020): 109157. + +**(Dietz)** + Dietz and Hoy, J. Chem Phys, 156, 014103 (2022). + **(Dobson)** Dobson, J Chem Phys, 141, 184103 (2014). +**(Drautz)** + Drautz, Phys Rev B, 99, 014104 (2019). + **(Duffy)** D M Duffy and A M Rutherford, J. Phys.: Condens. Matter, 19, 016207-016218 (2007). +**(Dufils)** + Dufils *et al.*, Phys. Rev. Letters 123, 195501 (2019). + **(Dullweber)** Dullweber, Leimkuhler and McLachlan, J Chem Phys, 107, 5840 (1997). @@ -313,6 +370,9 @@ Bibliography **(Dunweg)** Dunweg and Paul, Int J of Modern Physics C, 2, 817-27 (1991). +**(EcheverriRestrepo)** + Echeverri Restrepo, Andric, Comput Mater Sci, 218, 111978 (2023). + **(EDIP)** J F Justo et al, Phys Rev B 58, 2539 (1998). @@ -322,6 +382,12 @@ Bibliography **(Elliott)** Elliott, Tadmor and Bernstein, `https://openkim.org/kim-api `_ (2011) doi: `https://doi.org/10.25950/FF8F563A `_ +**(Ellis)** + Ellis, Fiedler, Popoola, Modine, Stephens, Thompson, Cangi, Rajamanickam, Phys Rev B, 104, 035120, (2021) + +**(Emmrich)** + Emmrich, Weckner, Commun. Math. Sci., 5, 851-864 (2007), + **(Elstner)** M.\ Elstner, D. Poresag, G. Jungnickel, J. Elsner, M. Haugk, T. Frauenheim, S. Suhai, and G. Seifert, Phys. Rev. B, 58, 7260 (1998). @@ -349,9 +415,18 @@ Bibliography **(Faken)** Faken, Jonsson, Comput Mater Sci, 2, 279 (1994). +**(Falk)** + Falk and Langer PRE, 57, 7192 (1998). + **(Fath)** Fath, Hochbruck, Singh, J Comp Phys, 333, 180-198 (2017). +**(Feng1)** + Z. Feng, ..., and W. Ouyang, J. Phys. Chem. C. 127(18), 8704-8713 (2023). + +**(Feng2)** + Z. Feng, ..., and W. Ouyang, Langmuir 39(50), 18198-18207 (2023). + **(Fennell)** C.\ J. Fennell, J. D. Gezelter, J Chem Phys, 124, 234104 (2006). @@ -1408,12 +1483,6 @@ D Pavlov, V Galigerov, D Kolotinskii, V Nikolskiy, V Stegailov, International Jo **(Zimmerman2010)** Zimmerman, JA; Jones, RE; Templeton, JA, "A material frame approach for evaluating continuum variables in atomistic simulations." Journal of Computational Physics (2010), 229:2364. -**(de Buyl)** - de Buyl, Colberg and Hofling, H5MD: A structured, efficient, and portable file format for molecular data, Comp. Phys. Comm. 185(6), 1546-1553 (2014) - - -**(de Koning)** - de Koning and Antonelli, Phys Rev E, 53, 465 (1996). - **(electronic stopping)** Wikipedia - Electronic Stopping Power: https://en.wikipedia.org/wiki/Stopping_power_%28particle_radiation%29 diff --git a/doc/src/fix_srd.rst b/doc/src/fix_srd.rst index dd080b0d3b..7e8cf96f6b 100644 --- a/doc/src/fix_srd.rst +++ b/doc/src/fix_srd.rst @@ -412,10 +412,8 @@ Chem Phys, 132, 174106 (2010). .. _Bolintineanu1: -**(Bolintineanu1)** -Bolintineanu, Lechman, Plimpton, Grest, Phys Rev E, 86, 066703 (2012). +**(Bolintineanu1)** Bolintineanu, Lechman, Plimpton, Grest, Phys Rev E, 86, 066703 (2012). .. _Bolintineanu2: -**(Bolintineanu2)** Bolintineanu, Grest, Lechman, Pierce, Plimpton, -Schunk, Comp Particle Mechanics, 1, 321-356 (2014). +**(Bolintineanu2)** Bolintineanu, Grest, Lechman, Pierce, Plimpton, Schunk, Comp Particle Mechanics, 1, 321-356 (2014). diff --git a/doc/src/pair_rann.rst b/doc/src/pair_rann.rst index 5bfac561ba..7988632793 100644 --- a/doc/src/pair_rann.rst +++ b/doc/src/pair_rann.rst @@ -394,21 +394,17 @@ Cmin = 0.8, Cmax = 2.8. .. _Baskes97: -**(Baskes)** Baskes, -Materials Chemistry and Physics, 50(2), 152-158, (1997). +**(Baskes)** Baskes, Materials Chemistry and Physics, 50(2), 152-158, (1997). .. _Dickel: -**(Dickel)** Dickel, Francis, and Barrett, -Computational Materials Science 171 (2020): 109157. +**(Dickel)** Dickel, Francis, and Barrett, Computational Materials Science 171 (2020): 109157. .. _Nitol: -**(Nitol)** Nitol, Dickel, and Barrett, -Computational Materials Science 188 (2021): 110207. +**(Nitol)** Nitol, Dickel, and Barrett, Computational Materials Science 188 (2021): 110207. .. _Tranchida7: -**(Tranchida)** Tranchida, Plimpton, Thibaudeau and Thompson, -Journal of Computational Physics, 372, 406-425, (2018). +**(Tranchida)** Tranchida, Plimpton, Thibaudeau and Thompson, Journal of Computational Physics, 372, 406-425, (2018). diff --git a/doc/src/pair_snap.rst b/doc/src/pair_snap.rst index ffc43c712a..146313d2eb 100644 --- a/doc/src/pair_snap.rst +++ b/doc/src/pair_snap.rst @@ -298,4 +298,4 @@ none .. _Cusentino20202: -**(Cusentino)** Cusentino, Wood, and Thompson, J Phys Chem A, xxx, xxxxx, (2020) +**(Cusentino)** Cusentino, Wood, Thompson, J Phys Chem A, 124, 5456, (2020) From cb03f45528db595668ae52d4910668aa9d868c04 Mon Sep 17 00:00:00 2001 From: Germain Clavier Date: Wed, 14 Aug 2024 21:16:54 +0200 Subject: [PATCH 310/499] Some typos --- doc/src/Errors_messages.rst | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/doc/src/Errors_messages.rst b/doc/src/Errors_messages.rst index 2a146a9184..22070c8b16 100644 --- a/doc/src/Errors_messages.rst +++ b/doc/src/Errors_messages.rst @@ -1932,7 +1932,7 @@ Doc page with :doc:`WARNING messages ` Self-explanatory. *Compute chunk/atom fix array is accessed out-of-range* - the index for the array is out of bounds. + The index for the array is out of bounds. *Compute chunk/atom fix does not calculate a per-atom array* Self-explanatory. @@ -6073,9 +6073,9 @@ Doc page with :doc:`WARNING messages ` *New atom IDs exceed maximum allowed ID* See the setting for tagint in the src/lmptype.h file. -*New bond exceeded bonds per atom in create_bonds* -See the read_data command for info on using the "extra/bond/per/atom" -keyword to allow for additional bonds to be formed +*New bond exceeded bonds per atom in create\_bonds* + See the read_data command for info on using the "extra/bond/per/atom" + keyword to allow for additional bonds to be formed *New bond exceeded bonds per atom in fix bond/create* See the read_data command for info on using the "extra/bond/per/atom" From 29ee7191295bb8c324a2dfbc3a3ee03dd3b77a35 Mon Sep 17 00:00:00 2001 From: Germain Clavier Date: Wed, 14 Aug 2024 21:20:07 +0200 Subject: [PATCH 311/499] Formatting typo --- doc/src/Errors_warnings.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/doc/src/Errors_warnings.rst b/doc/src/Errors_warnings.rst index d244818cc9..945c5b8cf7 100644 --- a/doc/src/Errors_warnings.rst +++ b/doc/src/Errors_warnings.rst @@ -233,7 +233,7 @@ Doc page with :doc:`ERROR messages ` style. *Fix langevin gjf using random gaussians is not implemented with kokkos* -This will most likely cause errors in kinetic fluctuations. + This will most likely cause errors in kinetic fluctuations. *Fix property/atom mol or charge w/out ghost communication* A model typically needs these properties defined for ghost atoms. From 9ab921261211bcc5c3d17c2925e00fface1cce71 Mon Sep 17 00:00:00 2001 From: Germain Clavier Date: Wed, 14 Aug 2024 21:57:56 +0200 Subject: [PATCH 312/499] Changed docstring of lammps_create_atoms to avoid weird formatting in Manual.pdf --- src/library.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/library.cpp b/src/library.cpp index 9f77dad1c2..2ef65f430a 100644 --- a/src/library.cpp +++ b/src/library.cpp @@ -5450,7 +5450,7 @@ The function returns the number of atoms created or -1 on failure (e.g., when called before as box has been created). Coordinates and velocities have to be given in a 1d-array in the order -X(1),Y(1),Z(1),X(2),Y(2),Z(2),...,X(N),Y(N),Z(N). +X(1), Y(1), Z(1), X(2), Y(2), Z(2), ..., X(N), Y(N), Z(N). \endverbatim * From 26f9a84c4f156b743f953e4835fe538320bd5de7 Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Wed, 14 Aug 2024 14:15:48 -0600 Subject: [PATCH 313/499] doc: more build section updates --- doc/src/Build_basics.rst | 31 +-- doc/src/Build_cmake.rst | 2 +- doc/src/Build_extras.rst | 492 ++++++++++++++++++++++++------------- doc/src/Build_link.rst | 10 +- doc/src/Build_make.rst | 2 +- doc/src/Build_package.rst | 58 +++-- doc/src/Build_settings.rst | 96 +++++--- 7 files changed, 451 insertions(+), 240 deletions(-) diff --git a/doc/src/Build_basics.rst b/doc/src/Build_basics.rst index f01c32bda9..1473c182cf 100644 --- a/doc/src/Build_basics.rst +++ b/doc/src/Build_basics.rst @@ -38,8 +38,8 @@ standard. A more detailed discussion of that is below. .. code-block:: bash -D BUILD_MPI=value # yes or no, default is yes if CMake finds MPI - -D BUILD_OMP=value # yes or no, default is yes if a compatible compiler - # is detected + -D BUILD_OMP=value # yes or no, default is yes if a compatible + # compiler is detected -D LAMMPS_MACHINE=name # name = mpi, serial, mybox, titan, laptop, etc # no default value @@ -268,7 +268,7 @@ LAMMPS. When the cmake command completes, it prints a summary to the screen which compilers it is using and what flags and settings will be used for the compilation. Note that if the top-level - compiler is mpicxx, it is simply a wrapper on a real compiler. + compiler is ``mpicxx``, it is simply a wrapper on a real compiler. The underlying compiler info is what CMake will try to determine and report. You should check to confirm you are using the compiler and optimization flags you want. @@ -287,19 +287,19 @@ LAMMPS. .. code-block:: make - CC = mpicxx - CCFLAGS = -g -O3 - LINK = mpicxx - LINKFLAGS = -g -O + CC = mpicxx + CCFLAGS = -g -O3 + LINK = mpicxx + LINKFLAGS = -g -O Serial build with GNU gcc (see ``src/MAKE/Makefile.serial``): .. code-block:: make - CC = g++ - CCFLAGS = -g -O3 - LINK = g++ - LINKFLAGS = -g -O + CC = g++ + CCFLAGS = -g -O3 + LINK = g++ + LINKFLAGS = -g -O .. note:: @@ -325,10 +325,10 @@ LAMMPS. there may be specific compiler or linker flags that are either required or recommended to enable required features and to achieve optimal performance. You need to include these in the - CCFLAGS and LINKFLAGS settings above. For details, see the + ``CCFLAGS`` and ``LINKFLAGS`` settings above. For details, see the documentation for the individual packages listed on the :doc:`Speed_packages` page. Or examine these files in the - src/MAKE/OPTIONS directory. They correspond to each of the 5 + ``src/MAKE/OPTIONS`` directory. They correspond to each of the 5 accelerator packages and their hardware variants: .. code-block:: bash @@ -498,8 +498,9 @@ using CMake or Make. .. code-block:: bash - -D BUILD_TOOLS=value # yes or no (default). Build binary2txt, chain.x, - # micelle2d.x, msi2lmp, phana, stl_bin2txt + -D BUILD_TOOLS=value # yes or no (default). Build binary2txt, + # chain.x, micelle2d.x, msi2lmp, phana, + # stl_bin2txt -D BUILD_LAMMPS_GUI=value # yes or no (default). Build LAMMPS-GUI The generated binaries will also become part of the LAMMPS installation diff --git a/doc/src/Build_cmake.rst b/doc/src/Build_cmake.rst index 9768d7066c..1b2bef936e 100644 --- a/doc/src/Build_cmake.rst +++ b/doc/src/Build_cmake.rst @@ -144,7 +144,7 @@ once, as the settings from the preset files are stored in the by adding one or more ``-D`` flags to the CMake command line. Generating files for alternate build tools (e.g. Ninja) and project files -for IDEs like Eclipse, CodeBlocks, or Kate can be selected using the *-G* +for IDEs like Eclipse, CodeBlocks, or Kate can be selected using the ``-G`` command line flag. A list of available generator settings for your specific CMake version is given when running ``cmake --help``. diff --git a/doc/src/Build_extras.rst b/doc/src/Build_extras.rst index eae247d66a..3282b9e76f 100644 --- a/doc/src/Build_extras.rst +++ b/doc/src/Build_extras.rst @@ -14,7 +14,7 @@ in addition to cmake -D PKG_NAME=yes - - .. code-block:: console + - .. code-block:: bash make yes-name @@ -73,7 +73,7 @@ COMPRESS package To build with this package you must have the `zlib compression library `_ available on your system to build dump styles with -a '/gz' suffix. There are also styles using the +a ``/gz`` suffix. There are also styles using the `Zstandard `_ library which have a '/zstd' suffix. The zstd library version must be at least 1.4. Older versions use an incompatible API and thus LAMMPS will fail to compile. @@ -95,7 +95,7 @@ versions use an incompatible API and thus LAMMPS will fail to compile. `_ tool to identify the necessary flags to compile with this library, so the corresponding ``libzstandard.pc`` file must be in a folder where - pkg-config can find it, which may require adding it to the + ``pkg-config`` can find it, which may require adding it to the ``PKG_CONFIG_PATH`` environment variable. .. tab:: Traditional make @@ -127,46 +127,53 @@ CMake build # value = double or mixed (default) or single -D GPU_ARCH=value # primary GPU hardware choice for GPU_API=cuda # value = sm_XX (see below, default is sm_50) - -D GPU_DEBUG=value # enable debug code in the GPU package library, mostly useful for developers + -D GPU_DEBUG=value # enable debug code in the GPU package library, + # mostly useful for developers # value = yes or no (default) - -D HIP_PATH=value # value = path to HIP installation. Must be set if GPU_API=HIP + -D HIP_PATH=value # value = path to HIP installation. Must be set if + # GPU_API=HIP -D HIP_ARCH=value # primary GPU hardware choice for GPU_API=hip # value depends on selected HIP_PLATFORM - # default is 'gfx906' for HIP_PLATFORM=amd and 'sm_50' for HIP_PLATFORM=nvcc + # default is 'gfx906' for HIP_PLATFORM=amd and 'sm_50' for + # HIP_PLATFORM=nvcc -D HIP_USE_DEVICE_SORT=value # enables GPU sorting # value = yes (default) or no - -D CUDPP_OPT=value # use GPU binning on with CUDA (should be off for modern GPUs) - # enables CUDA Performance Primitives, must be "no" for CUDA_MPS_SUPPORT=yes + -D CUDPP_OPT=value # use GPU binning with CUDA (should be off for modern GPUs) + # enables CUDA Performance Primitives, must be "no" for + # CUDA_MPS_SUPPORT=yes # value = yes or no (default) - -D CUDA_MPS_SUPPORT=value # enables some tweaks required to run with active nvidia-cuda-mps daemon + -D CUDA_MPS_SUPPORT=value # enables some tweaks required to run with active + # nvidia-cuda-mps daemon # value = yes or no (default) - -D CUDA_BUILD_MULTIARCH=value # enables building CUDA kernels for all supported GPU architectures + -D CUDA_BUILD_MULTIARCH=value # enables building CUDA kernels for all supported GPU + # architectures # value = yes (default) or no - -D USE_STATIC_OPENCL_LOADER=value # downloads/includes OpenCL ICD loader library, no local OpenCL headers/libs needed + -D USE_STATIC_OPENCL_LOADER=value # downloads/includes OpenCL ICD loader library, + # no local OpenCL headers/libs needed # value = yes (default) or no -:code:`GPU_ARCH` settings for different GPU hardware is as follows: +``GPU_ARCH`` settings for different GPU hardware is as follows: -* sm_30 for Kepler (supported since CUDA 5 and until CUDA 10.x) -* sm_35 or sm_37 for Kepler (supported since CUDA 5 and until CUDA 11.x) -* sm_50 or sm_52 for Maxwell (supported since CUDA 6) -* sm_60 or sm_61 for Pascal (supported since CUDA 8) -* sm_70 for Volta (supported since CUDA 9) -* sm_75 for Turing (supported since CUDA 10) -* sm_80 or sm_86 for Ampere (supported since CUDA 11, sm_86 since CUDA 11.1) -* sm_89 for Lovelace (supported since CUDA 11.8) -* sm_90 for Hopper (supported since CUDA 12.0) +* ``sm_30`` for Kepler (supported since CUDA 5 and until CUDA 10.x) +* ``sm_35`` or ``sm_37`` for Kepler (supported since CUDA 5 and until CUDA 11.x) +* ``sm_50`` or ``sm_52`` for Maxwell (supported since CUDA 6) +* ``sm_60`` or ``sm_61`` for Pascal (supported since CUDA 8) +* ``sm_70`` for Volta (supported since CUDA 9) +* ``sm_75`` for Turing (supported since CUDA 10) +* ``sm_80`` or sm_86 for Ampere (supported since CUDA 11, sm_86 since CUDA 11.1) +* ``sm_89`` for Lovelace (supported since CUDA 11.8) +* ``sm_90`` for Hopper (supported since CUDA 12.0) A more detailed list can be found, for example, at `Wikipedia's CUDA article `_ CMake can detect which version of the CUDA toolkit is used and thus will try to include support for **all** major GPU architectures supported by -this toolkit. Thus the GPU_ARCH setting is merely an optimization, to +this toolkit. Thus the ``GPU_ARCH`` setting is merely an optimization, to have code for the preferred GPU architecture directly included rather than having to wait for the JIT compiler of the CUDA driver to translate it. This behavior can be turned off (e.g. to speed up compilation) by -setting :code:`CUDA_ENABLE_MULTIARCH` to :code:`no`. +setting ``CUDA_ENABLE_MULTIARCH`` to ``no``. When compiling for CUDA or HIP with CUDA, version 8.0 or later of the CUDA toolkit is required and a GPU architecture of Kepler or later, @@ -185,21 +192,21 @@ build, and link with a static OpenCL ICD loader library and standard OpenCL headers. This way no local OpenCL development headers or library needs to be present and only OpenCL compatible drivers need to be installed to use OpenCL. If this is not desired, you can set -:code:`USE_STATIC_OPENCL_LOADER` to :code:`no`. +``USE_STATIC_OPENCL_LOADER`` to ``no``. The GPU library has some multi-thread support using OpenMP. If LAMMPS is built with ``-D BUILD_OMP=on`` this will also be enabled. If you are compiling with HIP, note that before running CMake you will have to set appropriate environment variables. Some variables such as -:code:`HCC_AMDGPU_TARGET` (for ROCm <= 4.0) or :code:`CUDA_PATH` are -necessary for :code:`hipcc` and the linker to work correctly. +``HCC_AMDGPU_TARGET`` (for ROCm <= 4.0) or ``CUDA_PATH`` are +necessary for ``hipcc`` and the linker to work correctly. .. versionadded:: 3Aug2022 Using the CHIP-SPV implementation of HIP is supported. It allows one to run HIP code on Intel GPUs via the OpenCL or Level Zero backends. To use -CHIP-SPV, you must set :code:`-DHIP_USE_DEVICE_SORT=OFF` in your CMake +CHIP-SPV, you must set ``-DHIP_USE_DEVICE_SORT=OFF`` in your CMake command line as CHIP-SPV does not yet support hipCUB. As of Summer 2022, the use of HIP for Intel GPUs is experimental. You should only use this option in preparations to run on Aurora system at Argonne. @@ -263,22 +270,22 @@ script with the specified args: make lib-gpu args="-m mpi -a sm_60 -p mixed -b" # build GPU library with mixed precision and P100 using other settings in Makefile.mpi Note that this procedure starts with a Makefile.machine in lib/gpu, as -specified by the "-m" switch. For your convenience, machine makefiles +specified by the ``-m`` switch. For your convenience, machine makefiles for "mpi" and "serial" are provided, which have the same settings as the corresponding machine makefiles in the main LAMMPS source folder. In addition you can alter 4 important settings in the -Makefile.machine you start from via the corresponding -c, -a, -p, -e +Makefile.machine you start from via the corresponding ``-c``, ``-a``, ``-p``, ``-e`` switches (as in the examples above), and also save a copy of the new Makefile if desired: * ``CUDA_HOME`` = where NVIDIA CUDA software is installed on your system -* ``CUDA_ARCH`` = sm_XX, what GPU hardware you have, same as CMake GPU_ARCH above +* ``CUDA_ARCH`` = ``sm_XX``, what GPU hardware you have, same as CMake ``GPU_ARCH`` above * ``CUDA_PRECISION`` = precision (double, mixed, single) -* ``EXTRAMAKE`` = which Makefile.lammps.\* file to copy to Makefile.lammps +* ``EXTRAMAKE`` = which ``Makefile.lammps.*`` file to copy to Makefile.lammps -The file Makefile.cuda is set up to include support for multiple +The file ``Makefile.cuda`` is set up to include support for multiple GPU architectures as supported by the CUDA toolkit in use. This is done -through using the "--gencode " flag, which can be used multiple times and +through using the ``--gencode`` flag, which can be used multiple times and thus support all GPU architectures supported by your CUDA compiler. To enable GPU binning via CUDA performance primitives set the Makefile variable @@ -349,12 +356,16 @@ minutes to hours) to build. Of course you only need to do that once.) .. code-block:: bash - -D DOWNLOAD_KIM=value # download OpenKIM API v2 for build, value = no (default) or yes - -D LMP_DEBUG_CURL=value # set libcurl verbose mode on/off, value = off (default) or on - -D LMP_NO_SSL_CHECK=value # tell libcurl to not verify the peer, value = no (default) or yes - -D KIM_EXTRA_UNITTESTS=value # enables extra unit tests, value = no (default) or yes + -D DOWNLOAD_KIM=value # download OpenKIM API v2 for build + # value = no (default) or yes + -D LMP_DEBUG_CURL=value # set libcurl verbose mode on/off + # value = off (default) or on + -D LMP_NO_SSL_CHECK=value # tell libcurl to not verify the peer + # value = no (default) or yes + -D KIM_EXTRA_UNITTESTS=value # enables extra unit tests + # value = no (default) or yes - If ``DOWNLOAD_KIM`` is set to *yes* (or *on*), the KIM API library + If ``DOWNLOAD_KIM`` is set to ``yes`` (or ``on``), the KIM API library will be downloaded and built inside the CMake build directory. If the KIM library is already installed on your system (in a location where CMake cannot find it), you may need to set the @@ -362,7 +373,7 @@ minutes to hours) to build. Of course you only need to do that once.) found, or run the command ``source kim-api-activate``. Extra unit tests can only be available if they are explicitly requested - (``KIM_EXTRA_UNITTESTS`` is set to *yes* (or *on*)) and the prerequisites + (``KIM_EXTRA_UNITTESTS`` is set to ``yes`` (or ``on``)) and the prerequisites are met. See :ref:`KIM Extra unit tests ` for more details on this. @@ -376,15 +387,28 @@ minutes to hours) to build. Of course you only need to do that once.) .. code-block:: bash - make lib-kim # print help message - make lib-kim args="-b " # (re-)install KIM API lib with only example models - make lib-kim args="-b -a Glue_Ercolessi_Adams_Al__MO_324507536345_001" # ditto plus one model - make lib-kim args="-b -a everything" # install KIM API lib with all models - make lib-kim args="-n -a EAM_Dynamo_Ackland_W__MO_141627196590_002" # add one model or model driver - make lib-kim args="-p /usr/local" # use an existing KIM API installation at the provided location - make lib-kim args="-p /usr/local -a EAM_Dynamo_Ackland_W__MO_141627196590_002" # ditto but add one model or driver + # print help message + make lib-kim - When using the "-b " option, the KIM library is built using its native + # (re-)install KIM API lib with only example models + make lib-kim args="-b " + + # ditto plus one model + make lib-kim args="-b -a Glue_Ercolessi_Adams_Al__MO_324507536345_001" + + # install KIM API lib with all models + make lib-kim args="-b -a everything" + + # add one model or model driver + make lib-kim args="-n -a EAM_Dynamo_Ackland_W__MO_141627196590_002" + + # use an existing KIM API installation at the provided location + make lib-kim args="-p " + + # ditto but add one model or driver + make lib-kim args="-p -a EAM_Dynamo_Ackland_W__MO_141627196590_002" + + When using the ``-b `` option, the KIM library is built using its native cmake build system. The ``lib/kim/Install.py`` script supports a ``CMAKE`` environment variable if the cmake executable is named other than ``cmake`` on your system. Additional environment variables may be @@ -394,7 +418,9 @@ minutes to hours) to build. Of course you only need to do that once.) .. code-block:: bash - CMAKE=cmake3 CXX=g++-11 CC=gcc-11 FC=gfortran-11 make lib-kim args="-b " # (re-)install KIM API lib using cmake3 and gnu v11 compilers with only example models + # (re-)install KIM API lib using cmake3 and gnu v11 compilers + # with only example models + CMAKE=cmake3 CXX=g++-11 CC=gcc-11 FC=gfortran-11 make lib-kim args="-b " Settings for debugging OpenKIM web queries discussed below need to be applied by adding them to the ``LMP_INC`` variable through @@ -434,7 +460,7 @@ KIM Extra unit tests (CMake only) During development, testing, or debugging, if :doc:`unit testing ` is enabled in LAMMPS, one can also enable extra tests on :doc:`KIM commands ` by setting the -``KIM_EXTRA_UNITTESTS`` to *yes* (or *on*). +``KIM_EXTRA_UNITTESTS`` to ``yes`` (or ``on``). Enabling the extra unit tests have some requirements, @@ -449,10 +475,10 @@ Enabling the extra unit tests have some requirements, *conda-forge* channel as ``conda install kim-property`` if LAMMPS is built in Conda. More detailed information is available at: `kim-property installation `_. -* It is also necessary to install - ``EAM_Dynamo_MendelevAckland_2007v3_Zr__MO_004835508849_000``, - ``EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005``, and - ``LennardJones612_UniversalShifted__MO_959249795837_003`` KIM models. +* It is also necessary to install the following KIM models: + - ``EAM_Dynamo_MendelevAckland_2007v3_Zr__MO_004835508849_000`` + - ``EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005`` + - ``LennardJones612_UniversalShifted__MO_959249795837_003`` See `Obtaining KIM Models `_ to learn how to install a pre-built binary of the OpenKIM Repository of Models or see @@ -729,7 +755,8 @@ This list was last updated for version 4.3.0 of the Kokkos library. mkdir build-kokkos-cuda cd build-kokkos-cuda - cmake -C ../cmake/presets/basic.cmake -C ../cmake/presets/kokkos-cuda.cmake ../cmake + cmake -C ../cmake/presets/basic.cmake \ + -C ../cmake/presets/kokkos-cuda.cmake ../cmake cmake --build . .. tab:: Basic traditional make settings: @@ -757,9 +784,10 @@ This list was last updated for version 4.3.0 of the Kokkos library. .. code-block:: make KOKKOS_DEVICES = Cuda - KOKKOS_ARCH = HOSTARCH,GPUARCH # HOSTARCH = HOST from list above that is hosting the GPU - KOKKOS_CUDA_OPTIONS = "enable_lambda" + KOKKOS_ARCH = HOSTARCH,GPUARCH # HOSTARCH = HOST from list above that is + # hosting the GPU # GPUARCH = GPU from list above + KOKKOS_CUDA_OPTIONS = "enable_lambda" FFT_INC = -DFFT_CUFFT # enable use of cuFFT (optional) FFT_LIB = -lcufft # link to cuFFT library @@ -787,10 +815,11 @@ This list was last updated for version 4.3.0 of the Kokkos library. .. code-block:: make KOKKOS_DEVICES = HIP - KOKKOS_ARCH = HOSTARCH,GPUARCH # HOSTARCH = HOST from list above that is hosting the GPU + KOKKOS_ARCH = HOSTARCH,GPUARCH # HOSTARCH = HOST from list above that is + # hosting the GPU # GPUARCH = GPU from list above - FFT_INC = -DFFT_HIPFFT # enable use of hipFFT (optional) - FFT_LIB = -lhipfft # link to hipFFT library + FFT_INC = -DFFT_HIPFFT # enable use of hipFFT (optional) + FFT_LIB = -lhipfft # link to hipFFT library Advanced KOKKOS compilation settings ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ @@ -874,11 +903,16 @@ included in the LAMMPS source distribution in the ``lib/lepton`` folder. .. code-block:: bash - make lib-lepton # print help message - make lib-lepton args="-m serial" # build with GNU g++ compiler (settings as with "make serial") - make lib-lepton args="-m mpi" # build with default MPI compiler (settings as with "make mpi") + # print help message + make lib-lepton - The "machine" argument of the "-m" flag is used to find a + # build with GNU g++ compiler (settings as with "make serial") + make lib-lepton args="-m serial" + + # build with default MPI compiler (settings as with "make mpi") + make lib-lepton args="-m mpi" + + The "machine" argument of the ``-m`` flag is used to find a Makefile.machine to use as build recipe. The build should produce a ``build`` folder and the library ``lib/lepton/liblmplepton.a`` @@ -900,7 +934,8 @@ Eigen3 is a template library, so you do not need to build it. .. code-block:: bash -D DOWNLOAD_EIGEN3 # download Eigen3, value = no (default) or yes - -D EIGEN3_INCLUDE_DIR=path # path to Eigen library (only needed if a custom location) + -D EIGEN3_INCLUDE_DIR=path # path to Eigen library (only needed if a + # custom location) If ``DOWNLOAD_EIGEN3`` is set, the Eigen3 library will be downloaded and inside the CMake build directory. If the Eigen3 @@ -918,9 +953,14 @@ Eigen3 is a template library, so you do not need to build it. .. code-block:: bash - make lib-machdyn # print help message - make lib-machdyn args="-b" # download to lib/machdyn/eigen3 - make lib-machdyn args="-p /usr/include/eigen3" # use existing Eigen installation in /usr/include/eigen3 + # print help message + make lib-machdyn + + # download to lib/machdyn/eigen3 + make lib-machdyn args="-b" + + # use existing Eigen installation in /usr/include/eigen3 + make lib-machdyn args="-p /usr/include/eigen3" Note that a symbolic (soft) link named ``includelink`` is created in ``lib/machdyn`` to point to the Eigen dir. When LAMMPS builds it @@ -994,7 +1034,7 @@ OPT package The compiler flag ``-restrict`` must be used to build LAMMPS with the OPT package when using Intel compilers. It should be added to - the :code:`CCFLAGS` line of your ``Makefile.machine``. See + the ``CCFLAGS`` line of your ``Makefile.machine``. See ``src/MAKE/OPTIONS/Makefile.opt`` for an example. ---------- @@ -1021,10 +1061,17 @@ POEMS package .. code-block:: bash - make lib-poems # print help message - make lib-poems args="-m serial" # build with GNU g++ compiler (settings as with "make serial") - make lib-poems args="-m mpi" # build with default MPI C++ compiler (settings as with "make mpi") - make lib-poems args="-m icc" # build with Intel icc compiler + # print help message + make lib-poems + + # build with GNU g++ compiler (settings as with "make serial") + make lib-poems args="-m serial" + + # build with default MPI C++ compiler (settings as with "make mpi") + make lib-poems args="-m mpi" + + # build with Intel icc compiler + make lib-poems args="-m icc" The build should produce two files: ``lib/poems/libpoems.a`` and ``lib/poems/Makefile.lammps``. The latter is copied from an @@ -1088,9 +1135,12 @@ binary package provided by your operating system. .. code-block:: bash - -D DOWNLOAD_VORO=value # download Voro++ for build, value = no (default) or yes - -D VORO_LIBRARY=path # Voro++ library file (only needed if at custom location) - -D VORO_INCLUDE_DIR=path # Voro++ include directory (only needed if at custom location) + -D DOWNLOAD_VORO=value # download Voro++ for build + # value = no (default) or yes + -D VORO_LIBRARY=path # Voro++ library file + # (only needed if at custom location) + -D VORO_INCLUDE_DIR=path # Voro++ include directory + # (only needed if at custom location) If ``DOWNLOAD_VORO`` is set, the Voro++ library will be downloaded and built inside the CMake build directory. If the Voro++ library @@ -1110,12 +1160,19 @@ binary package provided by your operating system. .. code-block:: bash - make lib-voronoi # print help message - make lib-voronoi args="-b" # download and build the default version in lib/voronoi/voro++- - make lib-voronoi args="-p $HOME/voro++" # use existing Voro++ installation in $HOME/voro++ - make lib-voronoi args="-b -v voro++0.4.6" # download and build the 0.4.6 version in lib/voronoi/voro++-0.4.6 + # print help message + make lib-voronoi - Note that 2 symbolic (soft) links, ``includelink`` and + # download and build the default version in lib/voronoi/voro++- + make lib-voronoi args="-b" + + # use existing Voro++ installation in $HOME/voro++ + make lib-voronoi args="-p $HOME/voro++" + + # download and build the 0.4.6 version in lib/voronoi/voro++-0.4.6 + make lib-voronoi args="-b -v voro++0.4.6" + + Note that two symbolic (soft) links, ``includelink`` and ``liblink``, are created in lib/voronoi to point to the Voro++ source dir. When LAMMPS builds in ``src`` it will use these links. You should not need to edit the @@ -1189,10 +1246,17 @@ The ATC package requires the MANYBODY package also be installed. .. code-block:: bash - make lib-atc # print help message - make lib-atc args="-m serial" # build with GNU g++ compiler and MPI STUBS (settings as with "make serial") - make lib-atc args="-m mpi" # build with default MPI compiler (settings as with "make mpi") - make lib-atc args="-m icc" # build with Intel icc compiler + # print help message + make lib-atc + + # build with GNU g++ compiler and MPI STUBS (settings as with "make serial") + make lib-atc args="-m serial" + + # build with default MPI compiler (settings as with "make mpi") + make lib-atc args="-m mpi" + + # build with Intel icc compiler + make lib-atc args="-m icc" The build should produce two files: ``lib/atc/libatc.a`` and ``lib/atc/Makefile.lammps``. The latter is copied from an @@ -1211,10 +1275,17 @@ The ATC package requires the MANYBODY package also be installed. .. code-block:: bash - make lib-linalg # print help message - make lib-linalg args="-m serial" # build with GNU C++ compiler (settings as with "make serial") - make lib-linalg args="-m mpi" # build with default MPI C++ compiler (settings as with "make mpi") - make lib-linalg args="-m g++" # build with GNU Fortran compiler + # print help message + make lib-linalg + + # build with GNU C++ compiler (settings as with "make serial") + make lib-linalg args="-m serial" + + # build with default MPI C++ compiler (settings as with "make mpi") + make lib-linalg args="-m mpi" + + # build with GNU Fortran compiler + make lib-linalg args="-m g++" ---------- @@ -1240,10 +1311,17 @@ AWPMD package .. code-block:: bash - make lib-awpmd # print help message - make lib-awpmd args="-m serial" # build with GNU g++ compiler and MPI STUBS (settings as with "make serial") - make lib-awpmd args="-m mpi" # build with default MPI compiler (settings as with "make mpi") - make lib-awpmd args="-m icc" # build with Intel icc compiler + # print help message + make lib-awpmd + + # build with GNU g++ compiler and MPI STUBS (settings as with "make serial") + make lib-awpmd args="-m serial" + + # build with default MPI compiler (settings as with "make mpi") + make lib-awpmd args="-m mpi" + + # build with Intel icc compiler + make lib-awpmd args="-m icc" The build should produce two files: ``lib/awpmd/libawpmd.a`` and ``lib/awpmd/Makefile.lammps``. The latter is copied from an @@ -1262,10 +1340,17 @@ AWPMD package .. code-block:: bash - make lib-linalg # print help message - make lib-linalg args="-m serial" # build with GNU C++ compiler (settings as with "make serial") - make lib-linalg args="-m mpi" # build with default MPI C++ compiler (settings as with "make mpi") - make lib-linalg args="-m g++" # build with GNU C++ compiler + # print help message + make lib-linalg + + # build with GNU C++ compiler (settings as with "make serial") + make lib-linalg args="-m serial" + + # build with default MPI C++ compiler (settings as with "make mpi") + make lib-linalg args="-m mpi" + + # build with GNU C++ compiler + make lib-linalg args="-m g++" ---------- @@ -1298,10 +1383,17 @@ module included in the LAMMPS source distribution. .. code-block:: bash - make lib-colvars # print help message - make lib-colvars args="-m serial" # build with GNU g++ compiler (settings as with "make serial") - make lib-colvars args="-m mpi" # build with default MPI compiler (settings as with "make mpi") - make lib-colvars args="-m g++-debug" # build with GNU g++ compiler and colvars debugging enabled + # print help message + make lib-colvars + + # build with GNU g++ compiler (settings as with "make serial") + make lib-colvars args="-m serial" + + # build with default MPI compiler (settings as with "make mpi") + make lib-colvars args="-m mpi" + + # build with GNU g++ compiler and colvars debugging enabled + make lib-colvars args="-m g++-debug" The "machine" argument of the "-m" flag is used to find a ``Makefile.machine`` file to use as build recipe. If such recipe does @@ -1320,8 +1412,11 @@ module included in the LAMMPS source distribution. .. code-block:: bash - COLVARS_DEBUG=yes make lib-colvars args="-m machine" # Build with debug code (much slower) - COLVARS_LEPTON=no make lib-colvars args="-m machine" # Build without Lepton (included otherwise) + # Build with debug code (much slower) + COLVARS_DEBUG=yes make lib-colvars args="-m machine" + + # Build without Lepton (included otherwise) + COLVARS_LEPTON=no make lib-colvars args="-m machine" The build should produce two files: the library ``lib/colvars/libcolvars.a`` and the specification file @@ -1368,9 +1463,14 @@ This package depends on the KSPACE package. .. code-block:: bash - make lib-electrode # print help message - make lib-electrode args="-m serial" # build with GNU g++ compiler and MPI STUBS (settings as with "make serial") - make lib-electrode args="-m mpi" # build with default MPI compiler (settings as with "make mpi") + # print help message + make lib-electrode + + # build with GNU g++ compiler and MPI STUBS (settings as with "make serial") + make lib-electrode args="-m serial" + + # build with default MPI compiler (settings as with "make mpi") + make lib-electrode args="-m mpi" Note that the ``Makefile.lammps`` file has settings for the BLAS @@ -1381,10 +1481,17 @@ This package depends on the KSPACE package. .. code-block:: bash - make lib-linalg # print help message - make lib-linalg args="-m serial" # build with GNU C++ compiler (settings as with "make serial") - make lib-linalg args="-m mpi" # build with default MPI C++ compiler (settings as with "make mpi") - make lib-linalg args="-m g++" # build with GNU C++ compiler + # print help message + make lib-linalg + + # build with GNU C++ compiler (settings as with "make serial") + make lib-linalg args="-m serial" + + # build with default MPI C++ compiler (settings as with "make mpi") + make lib-linalg args="-m mpi" + + # build with GNU C++ compiler + make lib-linalg args="-m g++" The package itself is activated with ``make yes-KSPACE`` and ``make yes-ELECTRODE`` @@ -1424,8 +1531,11 @@ at: `https://github.com/ICAMS/lammps-user-pace/ - make lib-scafacos args="-p $HOME/scafacos # use existing ScaFaCoS installation in $HOME/scafacos + # print help message + make lib-scafacos - Note that 2 symbolic (soft) links, ``includelink`` and ``liblink``, are + # download and build in lib/scafacos/scafacos- + make lib-scafacos args="-b" + + # use existing ScaFaCoS installation in $HOME/scafacos + make lib-scafacos args="-p $HOME/scafacos + + Note that two symbolic (soft) links, ``includelink`` and ``liblink``, are created in ``lib/scafacos`` to point to the ScaFaCoS src dir. When LAMMPS builds in src it will use these links. You should not need to edit the ``lib/scafacos/Makefile.lammps`` file. diff --git a/doc/src/Build_link.rst b/doc/src/Build_link.rst index efd6691d30..255a451b29 100644 --- a/doc/src/Build_link.rst +++ b/doc/src/Build_link.rst @@ -37,7 +37,7 @@ executable code from the library is copied into the calling executable. .. tab:: CMake build This assumes that LAMMPS has been configured without setting a - ``LAMMPS_MACHINE`` name, installed with "make install", and the + ``LAMMPS_MACHINE`` name, installed with ``make install``, and the ``PKG_CONFIG_PATH`` environment variable has been updated to include the ``liblammps.pc`` file installed into the configured destination folder. The commands to compile and link a coupled @@ -59,10 +59,10 @@ executable code from the library is copied into the calling executable. mpicc -c -O -I${HOME}/lammps/src caller.c mpicxx -o caller caller.o -L${HOME}/lammps/src -llammps_mpi - The *-I* argument is the path to the location of the ``library.h`` + The ``-I`` argument is the path to the location of the ``library.h`` header file containing the interface to the LAMMPS C-style library - interface. The *-L* argument is the path to where the - ``liblammps_mpi.a`` file is located. The *-llammps_mpi* argument + interface. The ``-L`` argument is the path to where the + ``liblammps_mpi.a`` file is located. The ``-llammps_mpi`` argument is shorthand for telling the compiler to link the file ``liblammps_mpi.a``. If LAMMPS has been built as a shared library, then the linker will use ``liblammps_mpi.so`` instead. @@ -142,7 +142,7 @@ When linking to LAMMPS built as a shared library, the situation becomes much simpler, as all dependent libraries and objects are either included in the shared library or registered as a dependent library in the shared library file. Thus, those libraries need not be specified when linking -the calling executable. Only the *-I* flags are needed. So the example +the calling executable. Only the ``-I`` flags are needed. So the example case from above of the serial version static LAMMPS library with the POEMS package installed becomes: diff --git a/doc/src/Build_make.rst b/doc/src/Build_make.rst index f6764100e0..932050d410 100644 --- a/doc/src/Build_make.rst +++ b/doc/src/Build_make.rst @@ -25,7 +25,7 @@ additional tools to be available and functioning. require adding flags like ``-std=c++11`` to enable the C++11 mode. * A Bourne shell compatible "Unix" shell program (frequently this is ``bash``) * A few shell utilities: ``ls``, ``mv``, ``ln``, ``rm``, ``grep``, ``sed``, ``tr``, ``cat``, ``touch``, ``diff``, ``dirname`` - * Python (optional, required for ``make lib-`` in the src + * Python (optional, required for ``make lib-`` in the ``src`` folder). Python scripts are currently tested with python 2.7 and 3.6 to 3.11. The procedure for :doc:`building the documentation ` *requires* Python 3.5 or later. diff --git a/doc/src/Build_package.rst b/doc/src/Build_package.rst index b70a1ca4d1..8b2da8ad30 100644 --- a/doc/src/Build_package.rst +++ b/doc/src/Build_package.rst @@ -100,10 +100,10 @@ versus make. .. code-block:: bash cd lammps/src - make ps # check which packages are currently installed - make yes-name # install a package with name - make no-name # uninstall a package with name - make mpi # build LAMMPS with whatever packages are now installed + make ps # check which packages are currently installed + make yes-name # install a package with name + make no-name # uninstall a package with name + make mpi # build LAMMPS with whatever packages are now installed Examples: @@ -172,18 +172,41 @@ make a copy of one of them and modify it to suit your needs. .. code-block:: bash - cmake -C ../cmake/presets/basic.cmake [OPTIONS] ../cmake # enable just a few core packages - cmake -C ../cmake/presets/most.cmake [OPTIONS] ../cmake # enable most packages - cmake -C ../cmake/presets/download.cmake [OPTIONS] ../cmake # enable packages which download sources or potential files - cmake -C ../cmake/presets/nolib.cmake [OPTIONS] ../cmake # disable packages that do require extra libraries or tools - cmake -C ../cmake/presets/clang.cmake [OPTIONS] ../cmake # change settings to use the Clang compilers by default - cmake -C ../cmake/presets/gcc.cmake [OPTIONS] ../cmake # change settings to use the GNU compilers by default - cmake -C ../cmake/presets/intel.cmake [OPTIONS] ../cmake # change settings to use the Intel compilers by default - cmake -C ../cmake/presets/pgi.cmake [OPTIONS] ../cmake # change settings to use the PGI compilers by default - cmake -C ../cmake/presets/all_on.cmake [OPTIONS] ../cmake # enable all packages - cmake -C ../cmake/presets/all_off.cmake [OPTIONS] ../cmake # disable all packages - mingw64-cmake -C ../cmake/presets/mingw-cross.cmake [OPTIONS] ../cmake # compile with MinGW cross-compilers - cmake -C ../cmake/presets/macos-multiarch.cmake [OPTIONS] ../cmake # compile serial multi-arch binaries on macOS + # enable just a few core packages + cmake -C ../cmake/presets/basic.cmake [OPTIONS] ../cmake + + # enable most packages + cmake -C ../cmake/presets/most.cmake [OPTIONS] ../cmake + + # enable packages which download sources or potential files + cmake -C ../cmake/presets/download.cmake [OPTIONS] ../cmake + + # disable packages that do require extra libraries or tools + cmake -C ../cmake/presets/nolib.cmake [OPTIONS] ../cmake + + # change settings to use the Clang compilers by default + cmake -C ../cmake/presets/clang.cmake [OPTIONS] ../cmake + + # change settings to use the GNU compilers by default + cmake -C ../cmake/presets/gcc.cmake [OPTIONS] ../cmake + + # change settings to use the Intel compilers by default + cmake -C ../cmake/presets/intel.cmake [OPTIONS] ../cmake + + # change settings to use the PGI compilers by default + cmake -C ../cmake/presets/pgi.cmake [OPTIONS] ../cmake + + # enable all packages + cmake -C ../cmake/presets/all_on.cmake [OPTIONS] ../cmake + + # disable all packages + cmake -C ../cmake/presets/all_off.cmake [OPTIONS] ../cmake + + # compile with MinGW cross-compilers + mingw64-cmake -C ../cmake/presets/mingw-cross.cmake [OPTIONS] ../cmake + + # compile serial multi-arch binaries on macOS + cmake -C ../cmake/presets/macos-multiarch.cmake [OPTIONS] ../cmake Presets that have names starting with "windows" are specifically for compiling LAMMPS :doc:`natively on Windows ` and @@ -209,7 +232,8 @@ Example # GPU package and configure it for using CUDA. You can run. mkdir build cd build - cmake -C ../cmake/presets/most.cmake -C ../cmake/presets/nolib.cmake -D PKG_GPU=on -D GPU_API=cuda ../cmake + cmake -C ../cmake/presets/most.cmake -C ../cmake/presets/nolib.cmake \ + -D PKG_GPU=on -D GPU_API=cuda ../cmake # to add another package, say BODY to the previous configuration you can run: cmake -D PKG_BODY=on . diff --git a/doc/src/Build_settings.rst b/doc/src/Build_settings.rst index a2dfa386f3..dcf61a8d88 100644 --- a/doc/src/Build_settings.rst +++ b/doc/src/Build_settings.rst @@ -1,3 +1,7 @@ +.. raw:: latex + + \clearpage + Optional build settings ======================= @@ -54,7 +58,7 @@ LAMMPS can use them if they are available on your system. Alternatively, LAMMPS can use the `heFFTe `_ library for the MPI communication algorithms, which comes with many optimizations for -special cases, e.g. leveraging available 2D and 3D FFTs in the back end +special cases, e.g. leveraging available 2D and 3D FFTs in the backend libraries and better pipelining for packing and communication. .. tabs:: @@ -74,11 +78,11 @@ libraries and better pipelining for packing and communication. .. note:: When the Kokkos variant of a package is compiled and selected at run time, - the FFT library selected by the FFT_KOKKOS variable applies. Otherwise, + the FFT library selected by the ``FFT_KOKKOS`` variable applies. Otherwise, the FFT library selected by the FFT variable applies. - The same FFT settings apply to both. FFT_KOKKOS must be compatible with the - Kokkos back end - for example, when using the CUDA back end of Kokkos, - you must use either CUFFT or KISS. + The same FFT settings apply to both. ``FFT_KOKKOS`` must be compatible with the + Kokkos backend - for example, when using the CUDA backend of Kokkos, + you must use either ``CUFFT`` or ``KISS``. Usually these settings are all that is needed. If FFTW3 is selected, then CMake will try to detect, if threaded FFTW @@ -102,7 +106,7 @@ libraries and better pipelining for packing and communication. .. note:: - heFFTe comes with a builtin (= stock) back end for FFTs, i.e. a + heFFTe comes with a builtin (= stock) backend for FFTs, i.e. a default internal FFT implementation; however, this stock back end is intended for testing purposes only and is not optimized for production runs. @@ -116,32 +120,50 @@ libraries and better pipelining for packing and communication. .. code-block:: make - FFT_INC = -DFFT_FFTW3 # -DFFT_FFTW3, -DFFT_FFTW (same as -DFFT_FFTW3), - # -DFFT_MKL, or -DFFT_KISS - # default is KISS if not specified - FFT_INC = -DFFT_KOKKOS_CUFFT # -DFFT_KOKKOS_{FFTW,FFTW3,MKL,CUFFT,HIPFFT,KISS} - # default is KISS if not specified - FFT_INC = -DFFT_SINGLE # do not specify for double precision - FFT_INC = -DFFT_FFTW_THREADS # enable using threaded FFTW3 libraries - FFT_INC = -DFFT_MKL_THREADS # enable using threaded FFTs with MKL libraries - FFT_INC = -DFFT_PACK_ARRAY # or -DFFT_PACK_POINTER or -DFFT_PACK_MEMCPY - # default is FFT_PACK_ARRAY if not specified + FFT_INC = -DFFT_ # where is KISS (default), FFTW3, + # FFTW (same as FFTW3), or MKL + FFT_INC = -DFFT_KOKKOS_ # where is KISS (default), FFTW3, + # FFTW (same as FFTW3), MKL, CUFFT, or HIPFFT + FFT_INC = -DFFT_SINGLE # do not specify for double precision + FFT_INC = -DFFT_FFTW_THREADS # enable using threaded FFTW3 libraries + FFT_INC = -DFFT_MKL_THREADS # enable using threaded FFTs with MKL libraries + FFT_INC = -DFFT_PACK_ARRAY # or -DFFT_PACK_POINTER or -DFFT_PACK_MEMCPY + # default is FFT_PACK_ARRAY if not specified .. code-block:: make FFT_INC = -I/usr/local/include FFT_PATH = -L/usr/local/lib - FFT_LIB = -lhipfft # hipFFT either precision - FFT_LIB = -lcufft # cuFFT either precision - FFT_LIB = -lfftw3 # FFTW3 double precision - FFT_LIB = -lfftw3 -lfftw3_omp # FFTW3 double precision with threads - # (needs -DFFT_FFTW_THREADS) - FFT_LIB = -lfftw3 -lfftw3f # FFTW3 single precision - FFT_LIB = -lmkl_intel_lp64 -lmkl_sequential -lmkl_core # serial MKL with Intel compiler, - FFT_LIB = -lmkl_gf_lp64 -lmkl_sequential -lmkl_core # serial MKL with GNU compiler, - FFT_LIB = -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core # threaded MKL with Intel compiler - FFT_LIB = -lmkl_gf_lp64 -lmkl_gnu_thread -lmkl_core # threaded MKL with GNU compiler - FFT_LIB = -lmkl_rt # MKL with automatic runtime selection of interface libs + + # hipFFT either precision + FFT_LIB = -lhipfft + + # cuFFT either precision + FFT_LIB = -lcufft + + # FFTW3 double precision + FFT_LIB = -lfftw3 + + # FFTW3 double precision with threads (needs -DFFT_FFTW_THREADS) + FFT_LIB = -lfftw3 -lfftw3_omp + + # FFTW3 single precision + FFT_LIB = -lfftw3 -lfftw3f + + # serial MKL with Intel compiler + FFT_LIB = -lmkl_intel_lp64 -lmkl_sequential -lmkl_core + + # serial MKL with GNU compiler + FFT_LIB = -lmkl_gf_lp64 -lmkl_sequential -lmkl_core + + # threaded MKL with Intel compiler + FFT_LIB = -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core + + # threaded MKL with GNU compiler + FFT_LIB = -lmkl_gf_lp64 -lmkl_gnu_thread -lmkl_core + + # MKL with automatic runtime selection of interface libs + FFT_LIB = -lmkl_rt As with CMake, you do not need to set paths in ``FFT_INC`` or ``FFT_PATH``, if the compiler can find the FFT header and library @@ -198,7 +220,7 @@ above). The cuFFT and hipFFT FFT libraries are packaged with NVIDIA's CUDA and AMD's HIP installations, respectively. These FFT libraries require the -Kokkos acceleration package to be enabled and the Kokkos back end to be +Kokkos acceleration package to be enabled and the Kokkos backend to be GPU-resident (i.e., HIP or CUDA). Performing 3d FFTs in parallel can be time-consuming due to data access @@ -233,7 +255,7 @@ ARRAY mode. When using ``-DFFT_HEFFTE`` CMake will first look for an existing install with hints provided by ``-DHeffte_ROOT``, as recommended by the CMake standard and note that the name is case sensitive. If CMake cannot -find a heFFTe installation with the correct back end (e.g., FFTW or +find a heFFTe installation with the correct backend (e.g., FFTW or MKL), it will attempt to download and build the library automatically. In this case, LAMMPS CMake will also accept all heFFTe specific variables listed in the `heFFTe documentation @@ -242,6 +264,10 @@ and those variables will be passed into the heFFTe build. ---------- +.. raw:: latex + + \clearpage + .. _size: Size of LAMMPS integer types and size limits @@ -512,11 +538,11 @@ LAMMPS is compiled accordingly which needs the following settings: Memory allocation alignment --------------------------- -This setting enables the use of the "posix_memalign()" call instead of -"malloc()" when LAMMPS allocates large chunks of memory. Vector +This setting enables the use of the ``posix_memalign()`` call instead of +``malloc()`` when LAMMPS allocates large chunks of memory. Vector instructions on CPUs may become more efficient, if dynamically allocated memory is aligned on larger-than-default byte boundaries. On most -current operating systems, the "malloc()" implementation returns +current operating systems, the ``malloc()`` implementation returns pointers that are aligned to 16-byte boundaries. Using SSE vector instructions efficiently, however, requires memory blocks being aligned on 64-byte boundaries. @@ -530,9 +556,9 @@ on 64-byte boundaries. -D LAMMPS_MEMALIGN=value # 0, 8, 16, 32, 64 (default) Use a ``LAMMPS_MEMALIGN`` value of 0 to disable using - "posix_memalign()" and revert to using the "malloc()" C-library + ``posix_memalign()`` and revert to using the ``malloc()`` C-library function instead. When compiling LAMMPS for Windows systems, - "malloc()" will always be used and this setting is ignored. + ``malloc()`` will always be used and this setting is ignored. .. tab:: Traditional make @@ -541,7 +567,7 @@ on 64-byte boundaries. LMP_INC = -DLAMMPS_MEMALIGN=value # 8, 16, 32, 64 Do not set ``-DLAMMPS_MEMALIGN``, if you want to have memory - allocated with the "malloc()" function call + allocated with the ``malloc()`` function call instead. ``-DLAMMPS_MEMALIGN`` **cannot** be used on Windows, as Windows different function calls with different semantics for allocating aligned memory, that are not compatible with how LAMMPS From 817f92d1fe06375c9c7b04691a491906cb713bd8 Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Wed, 14 Aug 2024 15:25:49 -0600 Subject: [PATCH 314/499] docs: completed review of build section --- doc/src/Build_development.rst | 98 ++++++++++++++++++++++------------- doc/src/Build_extras.rst | 29 +++++++---- doc/src/Build_settings.rst | 2 +- 3 files changed, 81 insertions(+), 48 deletions(-) diff --git a/doc/src/Build_development.rst b/doc/src/Build_development.rst index e95c5b97d9..191adea3af 100644 --- a/doc/src/Build_development.rst +++ b/doc/src/Build_development.rst @@ -181,24 +181,24 @@ The output of this command will be looking something like this: $ ctest Test project /home/akohlmey/compile/lammps/build-testing Start 1: RunLammps - 1/563 Test #1: RunLammps .......................................... Passed 0.28 sec + 1/563 Test #1: RunLammps .................................. Passed 0.28 sec Start 2: HelpMessage - 2/563 Test #2: HelpMessage ........................................ Passed 0.06 sec + 2/563 Test #2: HelpMessage ................................ Passed 0.06 sec Start 3: InvalidFlag - 3/563 Test #3: InvalidFlag ........................................ Passed 0.06 sec + 3/563 Test #3: InvalidFlag ................................ Passed 0.06 sec Start 4: Tokenizer - 4/563 Test #4: Tokenizer .......................................... Passed 0.05 sec + 4/563 Test #4: Tokenizer .................................. Passed 0.05 sec Start 5: MemPool - 5/563 Test #5: MemPool ............................................ Passed 0.05 sec + 5/563 Test #5: MemPool .................................... Passed 0.05 sec Start 6: ArgUtils - 6/563 Test #6: ArgUtils ........................................... Passed 0.05 sec + 6/563 Test #6: ArgUtils ................................... Passed 0.05 sec [...] Start 561: ImproperStyle:zero - 561/563 Test #561: ImproperStyle:zero ................................. Passed 0.07 sec + 561/563 Test #561: ImproperStyle:zero ......................... Passed 0.07 sec Start 562: TestMliapPyUnified - 562/563 Test #562: TestMliapPyUnified ................................. Passed 0.16 sec + 562/563 Test #562: TestMliapPyUnified ......................... Passed 0.16 sec Start 563: TestPairList - 563/563 Test #563: TestPairList ....................................... Passed 0.06 sec + 563/563 Test #563: TestPairList ............................... Passed 0.06 sec 100% tests passed, 0 tests failed out of 563 @@ -216,21 +216,21 @@ The ``ctest`` command has many options, the most important ones are: * - Option - Function - * - -V + * - ``-V`` - verbose output: display output of individual test runs - * - -j + * - ``-j `` - parallel run: run tests in parallel - * - -R + * - ``-R `` - run subset of tests matching the regular expression - * - -E + * - ``-E `` - exclude subset of tests matching the regular expression - * - -L + * - ``-L `` - run subset of tests with a label matching the regular expression - * - -LE + * - ``-LE `` - exclude subset of tests with a label matching the regular expression - * - -N + * - ``-N`` - dry-run: display list of tests without running them - * - -T memcheck + * - ``-T memcheck`` - run tests with valgrind memory checker (if available) In its full implementation, the unit test framework will consist of multiple @@ -339,13 +339,13 @@ The force style test programs have a common set of options: * - Option - Function - * - -g + * - ``-g `` - regenerate reference data in new YAML file - * - -u + * - ``-u`` - update reference data in the original YAML file - * - -s + * - ``-s`` - print error statistics for each group of comparisons - * - -v + * - ``-v`` - verbose output: also print the executed LAMMPS commands The ``ctest`` tool has no mechanism to directly pass flags to the individual @@ -359,10 +359,10 @@ set in an environment variable ``TEST_ARGS``. Example: To add a test for a style that is not yet covered, it is usually best to copy a YAML file for a similar style to a new file, edit the details of the style (how to call it, how to set its coefficients) and then -run test command with either the *-g* and the replace the initial -test file with the regenerated one or the *-u* option. The *-u* option +run test command with either the ``-g`` and the replace the initial +test file with the regenerated one or the ``-u`` option. The ``-u`` option will destroy the original file, if the generation run does not complete, -so using *-g* is recommended unless the YAML file is fully tested +so using ``-g`` is recommended unless the YAML file is fully tested and working. Some of the force style tests are rather slow to run and some are very @@ -512,27 +512,51 @@ After post-processing with ``gen_coverage_html`` the results are in a folder ``coverage_html`` and can be viewed with a web browser. The images below illustrate how the data is presented. -.. list-table:: +.. only:: not latex - * - .. figure:: JPG/coverage-overview-top.png - :scale: 25% + .. list-table:: + + * - .. figure:: JPG/coverage-overview-top.png + :scale: 25% - Top of the overview page + Top of the overview page - - .. figure:: JPG/coverage-overview-manybody.png - :scale: 25% + - .. figure:: JPG/coverage-overview-manybody.png + :scale: 25% - Styles with good coverage + Styles with good coverage - - .. figure:: JPG/coverage-file-top.png - :scale: 25% + - .. figure:: JPG/coverage-file-top.png + :scale: 25% - Top of individual source page + Top of individual source page - - .. figure:: JPG/coverage-file-branches.png - :scale: 25% + - .. figure:: JPG/coverage-file-branches.png + :scale: 25% - Source page with branches + Source page with branches + +.. only:: latex + + .. figure:: JPG/coverage-overview-top.png + :width: 60% + + Top of the overview page + + .. figure:: JPG/coverage-overview-manybody.png + :width: 60% + + Styles with good coverage + + .. figure:: JPG/coverage-file-top.png + :width: 60% + + Top of individual source page + + .. figure:: JPG/coverage-file-branches.png + :width: 60% + + Source page with branches Coding style utilities ---------------------- diff --git a/doc/src/Build_extras.rst b/doc/src/Build_extras.rst index 3282b9e76f..dd751869ad 100644 --- a/doc/src/Build_extras.rst +++ b/doc/src/Build_extras.rst @@ -264,10 +264,17 @@ script with the specified args: .. code-block:: bash - make lib-gpu # print help message - make lib-gpu args="-b" # build GPU library with default Makefile.linux - make lib-gpu args="-m xk7 -p single -o xk7.single" # create new Makefile.xk7.single, altered for single-precision - make lib-gpu args="-m mpi -a sm_60 -p mixed -b" # build GPU library with mixed precision and P100 using other settings in Makefile.mpi + # print help message + make lib-gpu + + # build GPU library with default Makefile.linux + make lib-gpu args="-b" + + # create new Makefile.xk7.single, altered for single-precision + make lib-gpu args="-m xk7 -p single -o xk7.single" + + # build GPU library with mixed precision and P100 using other settings in Makefile.mpi + make lib-gpu args="-m mpi -a sm_60 -p mixed -b" Note that this procedure starts with a Makefile.machine in lib/gpu, as specified by the ``-m`` switch. For your convenience, machine makefiles @@ -391,7 +398,7 @@ minutes to hours) to build. Of course you only need to do that once.) make lib-kim # (re-)install KIM API lib with only example models - make lib-kim args="-b " + make lib-kim args="-b" # ditto plus one model make lib-kim args="-b -a Glue_Ercolessi_Adams_Al__MO_324507536345_001" @@ -408,7 +415,7 @@ minutes to hours) to build. Of course you only need to do that once.) # ditto but add one model or driver make lib-kim args="-p -a EAM_Dynamo_Ackland_W__MO_141627196590_002" - When using the ``-b `` option, the KIM library is built using its native + When using the ``-b`` option, the KIM library is built using its native cmake build system. The ``lib/kim/Install.py`` script supports a ``CMAKE`` environment variable if the cmake executable is named other than ``cmake`` on your system. Additional environment variables may be @@ -420,7 +427,7 @@ minutes to hours) to build. Of course you only need to do that once.) # (re-)install KIM API lib using cmake3 and gnu v11 compilers # with only example models - CMAKE=cmake3 CXX=g++-11 CC=gcc-11 FC=gfortran-11 make lib-kim args="-b " + CMAKE=cmake3 CXX=g++-11 CC=gcc-11 FC=gfortran-11 make lib-kim args="-b" Settings for debugging OpenKIM web queries discussed below need to be applied by adding them to the ``LMP_INC`` variable through @@ -476,9 +483,11 @@ Enabling the extra unit tests have some requirements, Conda. More detailed information is available at: `kim-property installation `_. * It is also necessary to install the following KIM models: - - ``EAM_Dynamo_MendelevAckland_2007v3_Zr__MO_004835508849_000`` - - ``EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005`` - - ``LennardJones612_UniversalShifted__MO_959249795837_003`` + + * ``EAM_Dynamo_MendelevAckland_2007v3_Zr__MO_004835508849_000`` + * ``EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005`` + * ``LennardJones612_UniversalShifted__MO_959249795837_003`` + See `Obtaining KIM Models `_ to learn how to install a pre-built binary of the OpenKIM Repository of Models or see diff --git a/doc/src/Build_settings.rst b/doc/src/Build_settings.rst index dcf61a8d88..5898c91199 100644 --- a/doc/src/Build_settings.rst +++ b/doc/src/Build_settings.rst @@ -247,7 +247,7 @@ produce the additional libraries ``libfftw3f.a`` and/or ``libfftw3f.so``\ . Performing 3d FFTs requires communication to transpose the 3d FFT grid. The data packing/unpacking for this can be done in one of 3 -modes (ARRAY, POINTER, MEMCPY) as set by the FFT_PACK syntax above. +modes (ARRAY, POINTER, MEMCPY) as set by the ``FFT_PACK`` syntax above. Depending on the machine, the size of the FFT grid, the number of processors used, one option may be slightly faster. The default is ARRAY mode. From efc53d6439747854407fc00401be8f573fdca76c Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Wed, 14 Aug 2024 15:29:21 -0600 Subject: [PATCH 315/499] docs: update run section --- doc/src/Run_basics.rst | 14 +++++++------- doc/src/Run_options.rst | 24 ++++++++++++------------ 2 files changed, 19 insertions(+), 19 deletions(-) diff --git a/doc/src/Run_basics.rst b/doc/src/Run_basics.rst index 02adfe038c..22cec5858b 100644 --- a/doc/src/Run_basics.rst +++ b/doc/src/Run_basics.rst @@ -2,8 +2,8 @@ Basics of running LAMMPS ======================== LAMMPS is run from the command line, reading commands from a file via -the -in command line flag, or from standard input. Using the "-in -in.file" variant is recommended (see note below). The name of the +the ``-in`` command line flag, or from standard input. Using the ``-in +in.file`` variant is recommended (see note below). The name of the LAMMPS executable is either ``lmp`` or ``lmp_`` with `` being the machine string used when compiling LAMMPS. This is required when compiling LAMMPS with the traditional build system @@ -35,7 +35,7 @@ executable itself can be placed elsewhere. form is required. As LAMMPS runs it prints info to the screen and a logfile named -*log.lammps*\ . More info about output is given on the :doc:`screen and +``log.lammps``. More info about output is given on the :doc:`screen and logfile output ` page. If LAMMPS encounters errors in the input script or while running a @@ -69,12 +69,12 @@ defaults are often adequate. For example, it is often important to bind MPI tasks (processes) to physical cores (processor affinity), so that the operating system does not migrate them during a simulation. If this is not the default -behavior on your machine, the mpirun option "--bind-to core" (OpenMPI) -or "-bind-to core" (MPICH) can be used. +behavior on your machine, the mpirun option ``--bind-to core`` (OpenMPI) +or ``-bind-to core`` (MPICH) can be used. If the LAMMPS command(s) you are using support multi-threading, you can set the number of threads per MPI task via the environment -variable OMP_NUM_THREADS, before you launch LAMMPS: +variable ``OMP_NUM_THREADS``, before you launch LAMMPS: .. code-block:: bash @@ -91,7 +91,7 @@ packages and which commands support multi-threading. You can experiment with running LAMMPS using any of the input scripts provided in the examples or bench directory. Input scripts are named -in.\* and sample outputs are named log.\*.P where P is the number of +``in.*`` and sample outputs are named ``log.*.P`` where P is the number of processors it was run on. Some of the examples or benchmarks require LAMMPS to be built with diff --git a/doc/src/Run_options.rst b/doc/src/Run_options.rst index ff466d3b8a..86e8e47626 100644 --- a/doc/src/Run_options.rst +++ b/doc/src/Run_options.rst @@ -275,13 +275,13 @@ impact can be significant, especially for large parallel runs. Invoke the :doc:`package ` command with style and args. The syntax is the same as if the command appeared at the top of the input -script. For example "-package gpu 2" or "-pk gpu 2" is the same as +script. For example ``-package gpu 2`` or ``-pk gpu 2`` is the same as :doc:`package gpu 2 ` in the input script. The possible styles and args are documented on the :doc:`package ` doc page. This switch can be used multiple times, e.g. to set options for the INTEL and OPENMP packages which can be used together. -Along with the "-suffix" command-line switch, this is a convenient +Along with the ``-suffix`` command-line switch, this is a convenient mechanism for invoking accelerator packages and their options without having to edit an input script. @@ -300,7 +300,7 @@ specify the number of processors in each partition. Arguments of the form MxN mean M partitions, each with N processors. Arguments of the form N mean a single partition with N processors. The sum of processors in all partitions must equal P. Thus the command -"-partition 8x2 4 5" has 10 partitions and runs on a total of 25 +``-partition 8x2 4 5`` has 10 partitions and runs on a total of 25 processors. Running with multiple partitions can be useful for running @@ -378,8 +378,8 @@ processors will be in the first partition, the second set in the second partition. The -reorder command-line switch can alter this so that the first N procs in the first partition and one proc in the second partition will be ordered consecutively, e.g. as the cores on one physical node. -This can boost performance. For example, if you use "-reorder nth 4" -and "-partition 9 3" and you are running on 12 processors, the +This can boost performance. For example, if you use ``-reorder nth 4`` +and ``-partition 9 3`` and you are running on 12 processors, the processors will be reordered from .. parsed-literal:: @@ -584,11 +584,11 @@ style that accepts arguments. It allows for two packages to be specified. The first package specified is the default and will be used if it is available. If no style is available for the first package, the style for the second package will be used if available. For -example, "-suffix hybrid intel omp" will use styles from the +example, ``-suffix hybrid intel omp`` will use styles from the INTEL package if they are installed and available, but styles for the OPENMP package otherwise. -Along with the "-package" command-line switch, this is a convenient +Along with the ``-package`` command-line switch, this is a convenient mechanism for invoking accelerator packages and their options without having to edit an input script. @@ -605,30 +605,30 @@ variant version does not exist, the standard version is created. For the GPU package, using this command-line switch also invokes the default GPU settings, as if the command "package gpu 1" were used at the top of your input script. These settings can be changed by using -the "-package gpu" command-line switch or the :doc:`package gpu ` command in your script. +the ``-package gpu`` command-line switch or the :doc:`package gpu ` command in your script. For the INTEL package, using this command-line switch also invokes the default INTEL settings, as if the command "package intel 1" were used at the top of your input script. These settings -can be changed by using the "-package intel" command-line switch or +can be changed by using the ``-package intel`` command-line switch or the :doc:`package intel ` command in your script. If the OPENMP package is also installed, the hybrid style with "intel omp" arguments can be used to make the omp suffix a second choice, if a requested style is not available in the INTEL package. It will also invoke the default OPENMP settings, as if the command "package omp 0" were used at the top of your input script. These settings can -be changed by using the "-package omp" command-line switch or the +be changed by using the ``-package omp`` command-line switch or the :doc:`package omp ` command in your script. For the KOKKOS package, using this command-line switch also invokes the default KOKKOS settings, as if the command "package kokkos" were used at the top of your input script. These settings can be changed -by using the "-package kokkos" command-line switch or the :doc:`package kokkos ` command in your script. +by using the ``-package kokkos`` command-line switch or the :doc:`package kokkos ` command in your script. For the OMP package, using this command-line switch also invokes the default OMP settings, as if the command "package omp 0" were used at the top of your input script. These settings can be changed by using -the "-package omp" command-line switch or the :doc:`package omp ` command in your script. +the ``-package omp`` command-line switch or the :doc:`package omp ` command in your script. The :doc:`suffix ` command can also be used within an input script to set a suffix, or to turn off or back on any suffix setting From e9f5ff4ea98519845af8cb1b380d3e4ced1b6038 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 14 Aug 2024 17:54:46 -0400 Subject: [PATCH 316/499] distribute additional LaTeX files for better looking manual --- doc/utils/sphinx-config/conf.py.in | 3 +- doc/utils/sphinx-config/latex/ellipse.sty | 318 +++++++ .../sphinx-config/{ => latex}/idxlayout.sty | 0 doc/utils/sphinx-config/latex/p2e-pdftex.def | 41 + doc/utils/sphinx-config/latex/pict2e.sty | 820 ++++++++++++++++++ 5 files changed, 1181 insertions(+), 1 deletion(-) create mode 100644 doc/utils/sphinx-config/latex/ellipse.sty rename doc/utils/sphinx-config/{ => latex}/idxlayout.sty (100%) create mode 100644 doc/utils/sphinx-config/latex/p2e-pdftex.def create mode 100644 doc/utils/sphinx-config/latex/pict2e.sty diff --git a/doc/utils/sphinx-config/conf.py.in b/doc/utils/sphinx-config/conf.py.in index b467740ffa..028225f1ec 100644 --- a/doc/utils/sphinx-config/conf.py.in +++ b/doc/utils/sphinx-config/conf.py.in @@ -344,7 +344,8 @@ latex_elements = { # copy custom style file for tweaking index layout latex_additional_files = [ - 'idxlayout.sty', + 'latex/idxlayout.sty', 'latex/ellipse.sty', + 'latex/pict2e.sty', 'latex/p2e-pdftex.def', ] # Grouping the document tree into LaTeX files. List of tuples # (source start file, target name, title, diff --git a/doc/utils/sphinx-config/latex/ellipse.sty b/doc/utils/sphinx-config/latex/ellipse.sty new file mode 100644 index 0000000000..7c0ecb3e91 --- /dev/null +++ b/doc/utils/sphinx-config/latex/ellipse.sty @@ -0,0 +1,318 @@ +%% +%% This is file `ellipse.sty', +%% generated with the docstrip utility. +%% +%% The original source files were: +%% +%% ellipse.dtx (with options: `package') +%% +%% Copyright (C) 2015 +%% Daan Leijen +%% +%% This work may be distributed and/or modified under the +%% conditions of the LaTeX Project Public License, either version 1.3 +%% of this license or (at your option) any later version. +%% The latest version of this license is in +%% http://www.latex-project.org/lppl.txt +%% and version 1.3 or later is part of all distributions of LaTeX +%% version 2003/12/01 or later. +%% +%% This work has the LPPL maintenance status "author-maintained". +%% +\NeedsTeXFormat{LaTeX2e}[1999/12/01] +\ProvidesPackage{ellipse} + [2004/11/05 v1.0 .dtx ellipse file] +\RequirePackage{pict2e} + +\providecommand*\pIIe@csedef[1]{\expandafter\edef\csname #1\endcsname} +\newcommand*\pIIe@ellip@csqrt[3]{% + \@ovxx=#1\relax + \ifdim\@ovxx<\z@\@ovxx-\@ovxx\fi + \@ovyy=#2\relax + \ifdim\@ovyy<\z@\@ovyy-\@ovyy\fi + \edef\pIIe@csname{@csqrt(\number\@ovxx,\number\@ovyy)}% + \expandafter\ifx\csname\pIIe@csname\endcsname\relax + \pIIe@ellip@csqrt@% + \pIIe@csedef{\pIIe@csname}{\the\dimen@}% + #3\dimen@ + \else + #3\dimexpr\csname\pIIe@csname\endcsname\relax + \fi +} +\newcommand*\pIIe@ellip@csqrt@{% + \@ovdx\@ovxx + \advance\@ovdx by \@ovyy + \dimen@0.7071067\@ovdx + \ifdim\dimen@<\@ovyy\dimen@\@ovyy\fi + \ifdim\dimen@<\@ovxx\dimen@\@ovxx\fi + \ifdim\@ovdx<128\p@ + \edef\@tempa{\strip@pt\@ovxx}% + \@ovxx\@tempa\@ovxx + \edef\@tempa{\strip@pt\@ovyy}% + \@ovyy\@tempa\@ovyy + \advance\@ovxx by \@ovyy + \advance\dimen@ by \dimexpr1pt * \@ovxx/\dimen@\relax + \divide\dimen@ by 2% + \advance\dimen@ by \dimexpr1pt * \@ovxx/\dimen@\relax + \divide\dimen@ by 2% + \fi +} + +\newcommand*\pIIe@atan@{% + \@tempdima\dimen@ + \@tempdimb\@tempdima + \ifdim\@tempdimb<\z@\@tempdimb-\@tempdimb\fi + \dimen@0.0663\@tempdimb + \advance\dimen@ 0.2447pt\relax + \advance\@tempdimb -1pt\relax + \edef\@tempa{\strip@pt\@tempdimb}% + \dimen@\@tempa\dimen@ + \edef\@tempa{\strip@pt\@tempdima}% + \dimen@\@tempa\dimen@ + \dimen@-\dimen@ + \advance\dimen@ 0.7853\@tempdima +} + +\newcommand*\pIIe@atantwo[3]{% + \edef\pIIe@csname{@atan2(\number\dimexpr#1\relax,\number\dimexpr#2\relax)}% + \expandafter\ifx\csname\pIIe@csname\endcsname\relax + \pIIe@atantwo@{#1}{#2}{#3}% + \pIIe@csedef{\pIIe@csname}{\the\dimexpr#3\relax}% + \else + #3\dimexpr\csname\pIIe@csname\endcsname\relax + \fi +} + +\newcommand*\pIIe@atantwo@[3]{% + \@tempdima\dimexpr#2\relax + \@tempdimb\dimexpr#1\relax + \ifdim\@tempdima=\z@\relax + \ifdim\@tempdimb>\z@\relax\dimen@90\p@ + \else\ifdim\@tempdimb<\z@\relax\dimen@-90\p@ + \else\dimen@0\p@ + \fi\fi + \else + \@tempdimd\z@ + \ifdim\@tempdima<\z@\relax + \ifdim\@tempdimb<\z@\relax\@tempdimd-180\p@ + \else\@tempdimd180\p@ + \fi + \fi + \dimen@\dimexpr1pt * \@tempdimb/\@tempdima\relax + \@tempdimc\dimen@ + \ifdim\@tempdimc<\z@\relax\@tempdimc-\@tempdimc\fi + \ifdim\@tempdimc>\p@\relax + \dimen@\dimexpr1pt * \@tempdima/\@tempdimb\relax + \ifdim\dimen@<\z@\relax\def\@tempsign{-}\else\def\@tempsign{}\fi + \pIIe@atan@ + \dimen@-\dimen@ + \advance\dimen@ by \@tempsign1.5707pt\relax + \else + \pIIe@atan@ + \fi + \dimen@57.29578\dimen@ + \advance\dimen@ by \@tempdimd + \fi + #3\dimen@% +} + +\newcommand*\pIIe@noneto[2]{} +\newcommand*\pIIe@ellip@sincost@[2]{% + \CalculateSin{#1}% + \CalculateCos{#1}% + \@tempdima\UseSin{#1}\p@ + \@tempdimb\UseCos{#1}\p@ + \ifdim\@tempdima=\p@\relax + \pIIe@csedef{@ellipsin#2}{1}% + \pIIe@csedef{@ellipcos#2}{0}% + \else\ifdim\@tempdima=-\p@\relax + \pIIe@csedef{@ellipsin#2}{-1}% + \pIIe@csedef{@ellipcos#2}{0}% + \else + \@tempdimc\@ellipratio\dimexpr1pt * \@tempdima/\@tempdimb\relax + %\typeout{ i#2=\the\@tempdimc, sin(#1)=\the\@tempdima}% + \pIIe@ellip@csqrt{\p@}{\@tempdimc}\@tempdimd + \ifdim\@tempdimb<\z@\relax\@tempdimd-\@tempdimd\fi + \pIIe@csedef{@ellipsin#2}{\strip@pt\dimexpr1pt * \@tempdimc/\@tempdimd\relax}% + \pIIe@csedef{@ellipcos#2}{\strip@pt\dimexpr1pt * \p@/\@tempdimd\relax}% + \fi\fi +} + +\newcommand*\pIIe@ellip@sincost[2]{% + %\typeout{ calc sin cos: angles (#1,#2), radii: (\the\@ovro,\the\@ovri)}% + \edef\@ellipratio{\strip@pt\dimexpr1pt * \@ovro/\@ovri\relax}% + \pIIe@ellip@sincost@{#1}{one}% + \pIIe@ellip@sincost@{#2}{two}% + %\typeout{ sincos(a=#1)=(\@ellipsinone,\@ellipcosone), sincos(a=#2)=(\@ellipsintwo,\@ellipcostwo), }% +} +\newcommand*\pIIe@omega[3]{% + \@tempdima\csname @ellipcos#3\endcsname\@ovro + \advance\@tempdima by #1\relax + \@tempdimb\csname @ellipsin#3\endcsname\@ovri + \advance\@tempdimb by #2\relax +} + +\newcommand*\pIIe@omegai[1]{% + \@tempdimc\csname @ellipsin#1\endcsname\@ovro + \@tempdimc-\@tempdimc + \@tempdimd\csname @ellipcos#1\endcsname\@ovri +} + +\newcommand*\pIIe@ellip@kappa{% + \@ovyy\@ellipsinone\p@ + \@ovxx\@ellipcosone\p@ + \@tempdima\@ellipcostwo\@ovyy + \@tempdima-\@tempdima + \advance\@tempdima by \@ellipsintwo\@ovxx + \@tempdimb\@ellipcostwo\@ovxx + \advance\@tempdimb by \@ellipsintwo\@ovyy + \ifdim\@tempdima=\z@\relax + \edef\@ellipkappa{0}% + \else + \dimen@\dimexpr1pt - \@tempdimb\relax + \dimen@\dimexpr1pt * \dimen@/\@tempdima\relax + \pIIe@ellip@csqrt{2\p@}{1.73205\dimen@}{\dimen@}% + \advance\dimen@ by -\p@ + \divide\dimen@ by 3% + \edef\@tempa{\strip@pt\@tempdima}% + \dimen@\@tempa\dimen@ + \edef\@ellipkappa{\strip@pt\dimen@}% + \fi + %\typeout{ calculated kappa: \@ellipkappa}% +} + +\newcommand*\pIIe@elliparc@[5]{% + %\typeout{elliparc: #1, center: (#2, #3), radius (\the\@ovro, \the\@ovri),angle (#4, #5)}% + \ifcase #1\relax + \let\@ellip@startto\pIIe@lineto + \or \let\@ellip@startto\pIIe@moveto + \or \let\@ellip@startto\pIIe@noneto% + \else\PackageWarning{ellipse}{Illegal initial action in \protect\elliparc: % + must be one of 0 (lineto), 1 (moveto) or 2 (do nothing) but I got: #1}% + \fi + \ifdim\@ovro=\z@\relax\@ovri\z@\fi + \ifdim\@ovri=\z@\relax + \@ellip@startto{#2}{#3}% + \else + \pIIe@ellip@sincost{#4}{#5}% + \pIIe@elliparc@draw{#2}{#3}% + \fi +} +\newcommand*\pIIe@elliparc@t[5]{% + \ifcase #1\relax + \let\@ellip@startto\pIIe@lineto + \or \let\@ellip@startto\pIIe@moveto + \or \let\@ellip@startto\pIIe@noneto% + \else\PackageWarning{ellipse}{Illegal initial action in \protect\elliparc: % + must be one of 0 (lineto), 1 (moveto) or 2 (do nothing) but I got: #1}% + \fi + \ifdim\@ovro=\z@\relax\@ovri\z@\fi + \ifdim\@ovri=\z@\relax + \@ellip@startto{#2}{#3}% + \else + \CalculateSin{#4}\CalculateCos{#4}% + \edef\@ellipsinone{\UseSin{#4}}% + \edef\@ellipcosone{\UseCos{#4}}% + \CalculateSin{#5}\CalculateCos{#5}% + \edef\@ellipsintwo{\UseSin{#5}}% + \edef\@ellipcostwo{\UseCos{#5}}% + \pIIe@elliparc@draw{#2}{#3}% + \fi +} +\newcommand*\pIIe@elliparc@draw[2]{% + \pIIe@ellip@kappa% + \pIIe@omega{#1}{#2}{one}% + %\typeout{ point one: (\the\@tempdima,\the\@tempdimb)}% + \@ellip@startto\@tempdima\@tempdimb + \pIIe@omegai{one}% + \advance\@tempdima by \@ellipkappa\@tempdimc + \advance\@tempdimb by \@ellipkappa\@tempdimd + \pIIe@add@nums\@tempdima\@tempdimb + %\typeout{ control one: (\the\@tempdima,\the\@tempdimb)}% + \pIIe@omega{#1}{#2}{two}% + \pIIe@omegai{two}% + \@tempdimc\@ellipkappa\@tempdimc + \@tempdimd\@ellipkappa\@tempdimd + \@tempdimc-\@tempdimc + \@tempdimd-\@tempdimd + \advance\@tempdimc by \@tempdima + \advance\@tempdimd by \@tempdimb + \pIIe@add@nums\@tempdimc\@tempdimd + %\typeout{ control two: (\the\@tempdimc,\the\@tempdimd)}% + \pIIe@add@CP\@tempdima\@tempdimb + %\typeout{ point two: (\the\@tempdima,\the\@tempdimb)}% + \pIIe@addtoGraph\pIIe@curveto@op +} +\newcommand*\pIIe@elliparc[7][0]{% + \@ovro #4\relax + \@ovri #5\relax + \iffalse%dim\@ovro=\@ovri + \pIIe@arc[#1]{#2}{#3}{#4}{#6}{#7} + \else + \ifdim \@ovro<\z@ \pIIe@badcircarg\else + \ifdim \@ovri<\z@ \pIIe@badcircarg\else + \@arclen #7\p@ \advance\@arclen -#6\p@ + \ifdim \@arclen<\z@ \def\@tempsign{-}\else\def\@tempsign{}\fi + \ifdim \@tempsign\@arclen>720\p@ + \PackageWarning {ellipse}{The arc angle is reduced to -720..720}% + \@whiledim \@tempsign\@arclen>720\p@ \do {\advance\@arclen-\@tempsign360\p@}% + \@tempdima #6\p@ \advance\@tempdima \@arclen + \edef\@angleend{\strip@pt\@tempdima}% + \pIIe@@elliparc{#1}{#2}{#3}{#6}{\@angleend}% + \else + \pIIe@@elliparc{#1}{#2}{#3}{#6}{#7}% + \fi + \fi + \fi + \fi +} +\newcommand*\pIIe@@elliparc[5]{% + \begingroup + \ifdim \@tempsign\@arclen>90\p@ + \divide\@arclen 2% + \@tempdima #4\p@\advance\@tempdima by \@arclen + \edef\@anglemid{\strip@pt\@tempdima}% + \def\@tempa{\pIIe@@elliparc{#1}{#2}{#3}{#4}}% + \expandafter\@tempa\expandafter{\@anglemid}% + \def\@tempa{\pIIe@@elliparc{2}{#2}{#3}}% + \expandafter\@tempa\expandafter{\@anglemid}{#5}% + \else + \pIIe@elliparc@{#1}{#2}{#3}{#4}{#5}% + \fi + \endgroup +}% + +\newcommand*\pIIeelliparc[7][0]{% + \@killglue + \pIIe@elliparc[#1]{#2\unitlength}{#3\unitlength}{#4\unitlength}{#5\unitlength}{#6}{#7}% + \ignorespaces% +} +\ifx\undefined\elliparc\else + \PackageWarning{ellipse}{\protect\elliparc\space is redefined}% +\fi +\let\elliparc\pIIeelliparc + +\newcommand*\pIIeearc + {\@ifstar{\@tempswatrue\pIIe@earc@}{\@tempswafalse\pIIe@earc@}} +\newcommand*\pIIe@earc@[3][0,360]{\pIIe@earc@@(#1){#2}{#3}} +\def\pIIe@earc@@(#1,#2)#3#4{% + \if@tempswa + \pIIe@moveto\z@\z@ + \pIIe@elliparc{\z@}{\z@}{#3\unitlength}{#4\unitlength}{#1}{#2}% + \pIIe@closepath\pIIe@fillGraph + \else + \pIIe@elliparc[1]{\z@}{\z@}{#3\unitlength}{#4\unitlength}{#1}{#2}% + \pIIe@strokeGraph + \fi} +\ifx\undefined\earc\else + \PackageWarning{ellipse}{\protect\earc\space is redefined}% +\fi +\let\earc\pIIeearc + +\newcommand*\pIIeellipse + {\@ifstar{\@tempswatrue\pIIe@earc@}{\@tempswafalse\pIIe@earc@}} +\let\ellipse\pIIeellipse + +\endinput +%% +%% End of file `ellipse.sty'. diff --git a/doc/utils/sphinx-config/idxlayout.sty b/doc/utils/sphinx-config/latex/idxlayout.sty similarity index 100% rename from doc/utils/sphinx-config/idxlayout.sty rename to doc/utils/sphinx-config/latex/idxlayout.sty diff --git a/doc/utils/sphinx-config/latex/p2e-pdftex.def b/doc/utils/sphinx-config/latex/p2e-pdftex.def new file mode 100644 index 0000000000..df09e096f4 --- /dev/null +++ b/doc/utils/sphinx-config/latex/p2e-pdftex.def @@ -0,0 +1,41 @@ +%% +%% This is file `p2e-pdftex.def', +%% generated with the docstrip utility. +%% +%% The original source files were: +%% +%% p2e-drivers.dtx (with options: `pdftex') +%% +%% Copyright (C) 2003-2016 +%% Rolf Niepraschk, Rolf.Niepraschk@gmx.de +%% Hubert Gaesslein, +%% Josef Tkadlec, j.tkadlec@email.cz +%% +%% This work may be distributed and/or modified under the +%% conditions of the LaTeX Project Public License, either version 1.3 +%% of this license or (at your option) any later version. +%% The latest version of this license is in +%% http://www.latex-project.org/lppl.txt +%% and version 1.3 or later is part of all distributions of LaTeX +%% version 2003/12/01 or later. +%% +%% This work has the LPPL maintenance status "author-maintained". +%% +%% This work consists of all files listed in `manifest.txt'. +%% +\ProvidesFile{p2e-pdftex.def} + [2016/02/05 v0.1u + Driver-dependant file (RN,HjG,JT)] +\begingroup + \@ifundefined{pdfoutput}{}{% + \ifnum\pdfoutput>0\relax + \gdef\pIIe@mode{2} + \fi + } +\endgroup +\ifcase\pIIe@mode\relax \or\or + \def\pIIe@code#1{\pdfliteral{ q #1 Q }} +\fi +\endinput +%% +%% End of file `p2e-pdftex.def'. diff --git a/doc/utils/sphinx-config/latex/pict2e.sty b/doc/utils/sphinx-config/latex/pict2e.sty new file mode 100644 index 0000000000..cd0ac60bae --- /dev/null +++ b/doc/utils/sphinx-config/latex/pict2e.sty @@ -0,0 +1,820 @@ +%% +%% This is file `pict2e.sty', +%% generated with the docstrip utility. +%% +%% The original source files were: +%% +%% pict2e.dtx (with options: `package') +%% +%% Copyright (C) 2003-2016 +%% Rolf Niepraschk, Rolf.Niepraschk@gmx.de +%% Hubert Gaesslein, +%% Josef Tkadlec, j.tkadlec@email.cz +%% +%% This work may be distributed and/or modified under the +%% conditions of the LaTeX Project Public License, either version 1.3 +%% of this license or (at your option) any later version. +%% The latest version of this license is in +%% http://www.latex-project.org/lppl.txt +%% and version 1.3 or later is part of all distributions of LaTeX +%% version 2003/12/01 or later. +%% +%% This work has the LPPL maintenance status "author-maintained". +%% +%% This work consists of all files listed in `manifest.txt'. +%% +\NeedsTeXFormat{LaTeX2e}[1999/12/01] +\ProvidesPackage{pict2e}[2020/09/30 v0.4b Improved picture commands (HjG,RN,JT)] +\edef\Gin@codes{% + \catcode`\noexpand\^^A\the\catcode`\^^A\relax + \catcode`\noexpand\"\the\catcode`\"\relax + \catcode`\noexpand\!\the\catcode`\!\relax + \catcode`\noexpand\:\the\catcode`\:\relax} +\catcode`\^^A=\catcode`\% +\@makeother\"% +\@makeother\!% +\@makeother\:% +\def\@defaultunitsset#1#2#3{% + \@defaultunits#1\dimexpr#2#3\relax\relax\@nnil} +\newcommand*\pIIe@mode{-1} +\newcommand*\pIIe@code[1]{} +\providecommand*\Gin@driver{} +\newcommand*\pIIe@tempa{} +\newcommand*\pIIe@tempb{} +\newcommand*\pIIe@tempc{} +\DeclareOption{dvips}{\def\Gin@driver{dvips.def}} +\DeclareOption{xdvi}{\ExecuteOptions{dvips}} +\DeclareOption{dvipdf}{\def\Gin@driver{dvipdf.def}} +\DeclareOption{dvipdfm}{\def\Gin@driver{dvipdfm.def}} +\DeclareOption{dvipdfmx}{\def\Gin@driver{dvipdfmx.def}} +\DeclareOption{pdftex}{\def\Gin@driver{pdftex.def}} +\DeclareOption{luatex}{\def\Gin@driver{luatex.def}} +\DeclareOption{xetex}{\def\Gin@driver{xetex.def}} +\DeclareOption{dvipsone}{\def\Gin@driver{dvipsone.def}} +\DeclareOption{dviwindo}{\ExecuteOptions{dvipsone}} +\DeclareOption{oztex}{\ExecuteOptions{dvips}} +\DeclareOption{textures}{\def\Gin@driver{textures.def}} +\DeclareOption{pctexps}{\def\Gin@driver{pctexps.def}} +\DeclareOption{pctex32}{\def\Gin@driver{pctex32.def}} +\DeclareOption{vtex}{\def\Gin@driver{vtex.def}} +\DeclareOption{original}{\def\pIIe@mode{0}} +\newif\ifpIIe@pdfliteral@ok +\pIIe@pdfliteral@oktrue +\ifx\pIIe@pdfliteral\@undefined + \ifx\pdfliteral\@undefined + \pIIe@pdfliteral@okfalse + \def\pIIe@pdfliteral#1{% + \PackageWarning{pict2e}{pdfliteral not supported}% + }% + \else + \let\pIIe@pdfliteral\pdfliteral + \fi +\fi +\def\pIIe@buttcap{% + \ifpIIe@pdfliteral@ok + \buttcap + \fi +} +\newcommand*\pIIe@FAL{1.52}% +\newcommand*\pIIe@FAW{3.2}% +\newcommand*\pIIe@CAW{1.5pt}% +\newcommand*\pIIe@FAI{0.25}% +\newcommand*\ltxarrows{% + \let\pIIe@vector=\pIIe@vector@ltx +} +\newcommand*\pstarrows{% + \let\pIIe@vector=\pIIe@vector@pst +} +\DeclareOption{ltxarrows}{\AtEndOfPackage{\ltxarrows}} +\DeclareOption{pstarrows}{\AtEndOfPackage{\pstarrows}} +\newcommand*\pIIe@debug@comment{} +\DeclareOption{debug}{% + \def\pIIe@debug@comment{^^J^^J\@percentchar\space >>> pict2e <<<^^J}% + \begingroup + \@ifundefined{pdfcompresslevel}{}{\global\pdfcompresslevel\z@}% + \endgroup} +\DeclareOption{hide}{\AtEndOfPackage{% + \let\pIIe@code\@gobble +}} +\DeclareOption*{\ExecuteOptions{original}} +\ExecuteOptions{ltxarrows} +\InputIfFileExists{pict2e.cfg}{}{} +\ProcessOptions\relax +\ifnum\pIIe@mode=\z@ + \PackageInfo{pict2e}{Package option `original' requested} +\else + \if!\Gin@driver! + \PackageError{pict2e} + {No driver specified at all} + {You should make a default driver option in a file\MessageBreak + pict2e.cfg\MessageBreak eg: \protect\ExecuteOptions{dvips}}% + \else + \PackageInfo{pict2e}{Driver file: \Gin@driver} + \@ifundefined{ver@\Gin@driver}{\input{\Gin@driver}}{} + \PackageInfo{pict2e}{Driver file for pict2e: p2e-\Gin@driver} + \InputIfFileExists{p2e-\Gin@driver}{}{% + \PackageError{pict2e}% + {Driver file ``p2e-\Gin@driver'' not found}% + {Q: Is the file properly installed? A: No!}} + \fi +\fi +\ifnum\pIIe@mode>\z@ + \ifnum\pIIe@mode<\thr@@ + \RequirePackage{trig} + \let\pIIe@oldline\line + \let\pIIe@old@sline\@sline + \let\pIIe@oldvector\vector + \let\pIIe@old@circle\@circle + \let\pIIe@old@dot\@dot + \let\pIIe@old@bezier\@bezier + \AtBeginDocument{% + \@ifundefined{@cbezier}{% + \def\pIIe@old@cbezier[#1](#2,#3)(#4,#5)(#6,#7)(#8,#9){}% + }{\let\pIIe@old@cbezier\@cbezier}} + \let\pIIe@oldoval\oval + \let\pIIe@old@oval\@oval + \newcommand*\OriginalPictureCmds{% + \let\@sline\pIIe@old@sline + \let\line\pIIe@oldline + \let\vector\pIIe@oldvector + \let\@circle\pIIe@old@circle + \let\@dot\pIIe@old@dot + \let\@bezier\pIIe@old@bezier + \let\@cbezier\pIIe@old@cbezier + \renewcommand*\oval[1][]{\pIIe@oldoval}% + \let\@oval\pIIe@old@oval + } + \else + \PackageError{pict2e} + {Unsupported mode (\pIIe@mode) specified} + {The driver you specified requested a mode\MessageBreak + not supported by this version of this package} + \fi +\else + \ifnum\pIIe@mode<\z@ + \PackageError{pict2e} + {No suitable driver specified} + {You should make a default driver option in a file\MessageBreak + pict2e.cfg\MessageBreak eg: \protect\ExecuteOptions{dvips}} + \fi +\fi +\ifnum\pIIe@mode>\z@ + \ifcase\pIIe@mode\relax + \or + \newcommand*\pIIe@moveto@op{moveto} + \newcommand*\pIIe@lineto@op{lineto} + \newcommand*\pIIe@setlinewidth@op{setlinewidth} + \newcommand*\pIIe@stroke@op{stroke} + \newcommand*\pIIe@fill@op{fill} + \newcommand*\pIIe@curveto@op{curveto} + \newcommand*\pIIe@concat@op{concat} + \newcommand*\pIIe@closepath@op{closepath} + \or + \newcommand*\pIIe@moveto@op{m} + \newcommand*\pIIe@lineto@op{l} + \newcommand*\pIIe@setlinewidth@op{w} + \newcommand*\pIIe@stroke@op{S} + \newcommand*\pIIe@fill@op{f} + \newcommand*\pIIe@curveto@op{c} + \newcommand*\pIIe@concat@op{cm} + \newcommand*\pIIe@closepath@op{h} + \fi + \@ifdefinable\pIIe@GRAPH{\newtoks\pIIe@GRAPH} + \newcommand*\pIIe@addtoGraph[1]{% + \begingroup + \edef\x{\the\pIIe@GRAPH\space#1}% + \global\pIIe@GRAPH\expandafter{\x}% + \endgroup} + \newcommand*\pIIe@fillGraph{\begingroup \@tempswatrue\pIIe@drawGraph} + \newcommand*\pIIe@strokeGraph{\begingroup \@tempswafalse\pIIe@drawGraph} + \newcommand*\pIIe@drawGraph{% + \edef\x{\pIIe@debug@comment\space + \pIIe@scale@PTtoBP}% + \if@tempswa + \edef\y{\pIIe@fill@op}% + \else + \edef\x{\x\space + \strip@pt\@wholewidth\space\pIIe@setlinewidth@op + \pIIe@linecap\pIIe@linejoin\space}% + \edef\y{\pIIe@stroke@op}% + \fi + \expandafter\pIIe@code\expandafter{% + \expandafter\x\the\pIIe@GRAPH\space\y}% + \global\pIIe@GRAPH{}\xdef\pIIe@CPx{}\xdef\pIIe@CPy{}% + \endgroup} + \newcommand*\pIIe@CPx{} \newcommand*\pIIe@CPy{} + \newcommand*\pIIe@add@CP[2]{% + \begingroup + \@tempdima#1\xdef\pIIe@CPx{\the\@tempdima}% + \@tempdimb#2\xdef\pIIe@CPy{\the\@tempdimb}% + \pIIe@addtoGraph{\strip@pt\@tempdima\space\strip@pt\@tempdimb}% + \endgroup} + \newcommand*\pIIe@add@nums[2]{% + \begingroup + \@tempdima#1\relax + \@tempdimb#2\relax + \pIIe@addtoGraph{\strip@pt\@tempdima\space\strip@pt\@tempdimb}% + \endgroup} + \newcommand*\pIIe@add@num[1]{% + \begingroup + \@tempdima#1\relax + \pIIe@addtoGraph{\strip@pt\@tempdima}% + \endgroup} + \newcommand*\pIIe@PTtoBP{0.99626401 } + \ifcase\pIIe@mode\relax + \or + \newcommand*\pIIe@concat[6]{% + \begingroup + \pIIe@addtoGraph{[}% + \@tempdima#1\relax \@tempdimb#2\relax + \pIIe@add@nums\@tempdima\@tempdimb + \@tempdima#3\relax \@tempdimb#4\relax + \pIIe@add@nums\@tempdima\@tempdimb + \@tempdima#5\relax \@tempdimb#6\relax + \pIIe@add@nums\@tempdima\@tempdimb + \pIIe@addtoGraph{] \pIIe@concat@op}% + \endgroup} + \newcommand*\pIIe@translate[2]{\pIIe@add@nums{#1}{#2}\pIIe@addtoGraph{translate}} + \newcommand*\pIIe@rotate[1]{\pIIe@add@num{#1}\pIIe@addtoGraph{rotate}} + \newcommand*\pIIe@scale[2]{\pIIe@add@nums{#1}{#2}\pIIe@addtoGraph{scale}} + \newcommand*\pIIe@scale@PTtoBP{\pIIe@PTtoBP \pIIe@PTtoBP scale} + \or + \newcommand*\pIIe@concat[6]{% + \begingroup + \@tempdima#1\relax \@tempdimb#2\relax + \pIIe@add@nums\@tempdima\@tempdimb + \@tempdima#3\relax \@tempdimb#4\relax + \pIIe@add@nums\@tempdima\@tempdimb + \@tempdima#5\relax \@tempdimb#6\relax + \pIIe@add@nums\@tempdima\@tempdimb + \pIIe@addtoGraph\pIIe@concat@op + \endgroup} + \newcommand*\pIIe@translate[2]{\pIIe@concat\p@\z@\z@\p@{#1}{#2}} + \newcommand*\pIIe@rotate[1]{% + \begingroup + \@tempdima#1\relax + \edef\pIIe@tempa{\strip@pt\@tempdima}% + \CalculateSin\pIIe@tempa + \CalculateCos\pIIe@tempa + \edef\pIIe@tempb{\UseSin\pIIe@tempa}% + \edef\pIIe@tempc{\UseCos\pIIe@tempa}% + \pIIe@concat{\pIIe@tempc\p@}{\pIIe@tempb\p@}% + {-\pIIe@tempb\p@}{\pIIe@tempc\p@}\z@\z@ + \endgroup} + \newcommand*\pIIe@scale[2]{\pIIe@concat{#1}\z@\z@{#2}\z@\z@} + \newcommand*\pIIe@scale@PTtoBP{\pIIe@PTtoBP 0 0 \pIIe@PTtoBP 0 0 \pIIe@concat@op} + \fi + \newcommand*\pIIe@moveto[2]{% + \pIIe@add@CP{#1}{#2}\pIIe@addtoGraph\pIIe@moveto@op} + \newcommand*\pIIe@lineto[2]{% + \pIIe@add@CP{#1}{#2}\pIIe@addtoGraph\pIIe@lineto@op} + \ifcase\pIIe@mode\relax + \or + \newcommand*\pIIe@rcurveto[6]{% + \begingroup + \@tempdima#1\relax \@tempdimb#2\relax + \pIIe@add@nums\@tempdima\@tempdimb + \@tempdima#3\relax \@tempdimb#4\relax + \pIIe@add@nums\@tempdima\@tempdimb + \@tempdima#5\relax \@tempdimb#6\relax + \pIIe@add@CP\@tempdima\@tempdimb + \pIIe@addtoGraph{rcurveto}% + \endgroup} + \or + \newcommand*\pIIe@rcurveto[6]{% + \begingroup + \@tempdima#1\advance\@tempdima\pIIe@CPx\relax + \@tempdimb#2\advance\@tempdimb\pIIe@CPy\relax + \pIIe@add@nums\@tempdima\@tempdimb + \@tempdima#3\advance\@tempdima\pIIe@CPx\relax + \@tempdimb#4\advance\@tempdimb\pIIe@CPy\relax + \pIIe@add@nums\@tempdima\@tempdimb + \@tempdima#5\advance\@tempdima\pIIe@CPx\relax + \@tempdimb#6\advance\@tempdimb\pIIe@CPy\relax + \pIIe@add@CP\@tempdima\@tempdimb + \pIIe@addtoGraph\pIIe@curveto@op + \endgroup} + \fi + \newcommand*\pIIe@curveto[6]{% + \begingroup + \@tempdima#1\relax \@tempdimb#2\relax + \pIIe@add@nums\@tempdima\@tempdimb + \@tempdima#3\relax \@tempdimb#4\relax + \pIIe@add@nums\@tempdima\@tempdimb + \@tempdima#5\relax \@tempdimb#6\relax + \pIIe@add@CP\@tempdima\@tempdimb + \pIIe@addtoGraph\pIIe@curveto@op + \endgroup} + \newcommand*\pIIe@closepath{\pIIe@addtoGraph\pIIe@closepath@op} + \newcommand*\pIIe@pyth[3]{% + \begingroup + \@tempdima=#1\relax + \ifnum\@tempdima<\z@\@tempdima=-\@tempdima\fi + \@tempdimb=#2\relax + \ifnum\@tempdimb<\z@\@tempdimb=-\@tempdimb\fi + \advance\@tempdimb\@tempdima + \ifnum\@tempdimb=\z@ + \@tempdimc=\z@ + \else + \multiply\@tempdima 8\relax + \pIIe@divide\@tempdima\@tempdimb\@tempdimc + \advance\@tempdimc -4pt + \multiply\@tempdimc 2 + \edef\pIIe@tempa{\strip@pt\@tempdimc}% + \@tempdima=\pIIe@tempa\@tempdimc + \advance\@tempdima 64pt + \divide\@tempdima 2\relax + \@dashdim=7pt + \pIIe@@pyth\pIIe@@pyth\pIIe@@pyth + \edef\pIIe@tempa{\strip@pt\@dashdim}% + \@tempdimc=\pIIe@tempa\@tempdimb + \global\divide\@tempdimc 8 + \fi + \edef\x{\endgroup#3=\the\@tempdimc}% + \x} + \newcommand*\pIIe@@pyth{% + \pIIe@divide\@tempdima\@dashdim\@tempdimc + \advance\@dashdim\@tempdimc + \divide\@dashdim\tw@} + \newcommand*\pIIe@divide[3]{% + \begingroup + \dimendef\Numer=254\relax \dimendef\Denom=252\relax + \countdef\Num=254\relax \countdef\Den=252\relax + \countdef\I=250\relax \countdef\Numb=248\relax + \Numer #1\relax \Denom #2\relax + \ifdim\Denom<\z@ \Denom -\Denom \Numer=-\Numer \fi + \ifdim\Numer<\z@ \def\sign{-}\Numer=-\Numer \else \def\sign{}\fi + \ifdim\Denom=\z@ + \edef\Q{\strip@pt\maxdimen}% + \PackageWarning{pict2e}% + {Division by 0, \sign\strip@pt\maxdimen\space used}{}% + \else + \Num=\Numer \Den=\Denom + \Numb=\Num \divide\Numb\Den + \ifnum\Numb>16383 + \edef\Q{\strip@pt\maxdimen}% + \PackageWarning{pict2e}% + {Division overflow, \sign\strip@pt\maxdimen\space used}{}% + \else + \edef\Q{\number\Numb.}% + \multiply \Numb\Den \advance\Num -\Numb + \I=6\relax + \@whilenum \I>\z@ \do{\pIIe@@divide\advance\I\m@ne}% + \fi + \fi + \edef\tempend{\noexpand\endgroup\noexpand#3=\sign\Q\p@}% + \tempend} + \def\pIIe@@divide{% + \@whilenum \Num>214748364 \do{\divide\Num\tw@ \divide\Den\tw@}% + \multiply \Num 10 + \Numb=\Num \divide\Numb\Den + \edef\Q{\Q\number\Numb}% + \multiply \Numb\Den \advance \Num -\Numb + \ifnum\Num>\z@\else\I=0\fi} + \newcommand*\pIIe@checkslopeargsline[2]{% + \pIIe@checkslopeargs{#1}{#2}{16383}} + \newcommand*\pIIe@checkslopeargsvector[2]{% + \pIIe@checkslopeargs{#1}{#2}{1000}} + \newcommand*\pIIe@checkslopeargs[3]{% + \edef\@tempa{#1}\expandafter\pIIe@checkslopearg\@tempa.:{#3}% + \edef\@tempa{#2}\expandafter\pIIe@checkslopearg\@tempa.:{#3}% + \ifdim #1\p@=\z@ \ifdim #2\p@=\z@ \@badlinearg \fi\fi} + \def\pIIe@checkslopearg #1.#2:#3{% + \def\@tempa{#1}% + \ifx\@tempa\empty\def\@tempa{0}\fi + \ifx\@tempa\space\def\@tempa{0}\fi + \ifnum\ifnum\@tempa<\z@-\fi\@tempa>#3 \@badlinearg \fi} + \def\@badlinearg{\PackageError + {pict2e}{Bad \protect\line\space or \protect\vector\space argument}{}} + \def\line(#1,#2)#3{% + \begingroup + \pIIe@checkslopeargsline{#1}{#2}% + \@tempdima=#1pt\relax \@tempdimb=#2pt\relax + \@defaultunitsset\@linelen{#3}\unitlength + \ifdim\@linelen<\z@ \@badlinearg \else + \pIIe@sline + \pIIe@moveto\z@\z@ + \pIIe@lineto\@xdim\@ydim + \pIIe@strokeGraph + \box\@tempboxa + \fi + \endgroup} + \newcommand*\pIIe@sline{% + \ifdim\@tempdima=\z@ + \ifdim\@tempdimb<\z@\@linelen-\@linelen\fi + \@ydim=\@linelen + \@xdim=\z@ + \else + \ifdim\@tempdima<\z@\@linelen-\@linelen\fi + \ifdim\@tempdimb=\z@ + \@xdim=\@linelen + \@ydim=\z@ + \else + \pIIe@divide\@tempdimb\@tempdima\dimen@ + \@ydim=\strip@pt\dimen@\@linelen + \@xdim=\@linelen + \fi + \fi + \@ovxx=\ifnum\@xdim=\z@ \z@\else\@linelen\fi + \@ovyy=\ifnum\@ydim<\z@ \z@\else\@ydim\fi + \@ovdy=\ifnum\@ydim<\z@ -\@ydim\else\z@\fi + \setbox\@tempboxa\hbox{% + \vrule\@height \@ovyy \@depth \@ovdy \@width \z@ + \vrule\@height \z@ \@depth \z@ \@width \@ovxx}} + \def\vector(#1,#2)#3{% + \begingroup + \pIIe@checkslopeargsvector{#1}{#2}% + \@tempdima=#1pt\relax \@tempdimb=#2pt\relax + \@defaultunitsset\@linelen{#3}\unitlength + \ifdim\@linelen<\z@ \@badlinearg \else + \pIIe@sline + \@defaultunitsset\@linelen{#3}\unitlength + \pIIe@pyth{\@tempdima}{\@tempdimb}\dimen@ + \ifdim\@tempdima=\z@ \else + \ifdim\@tempdimb=\z@ \else + \pIIe@divide\dimen@{\@tempdima}\@xdim + \@linelen\strip@pt\@xdim\@linelen + \ifdim\@linelen<\z@\@linelen-\@linelen\fi + \fi + \fi + \pIIe@divide{\@tempdimb}\dimen@\@ydim + \pIIe@divide{\@tempdima}\dimen@\@xdim + \pIIe@concat\@xdim\@ydim{-\@ydim}\@xdim\z@\z@ + \pIIe@vector + \pIIe@fillGraph + \box\@tempboxa + \fi + \endgroup} + \newcommand*\pIIe@vector{} + \newcommand*\pIIe@vector@ltx{% + \@ydim\pIIe@FAW\@wholewidth \advance\@ydim\pIIe@CAW\relax + \@ovxx\pIIe@FAL\@ydim + \@xdim\@linelen \advance\@xdim-\@ovxx + \divide\@ydim\tw@ + \divide\@ovxx\tw@ \advance\@ovxx\@xdim + \@ovyy\@ydim + \divide\@ovyy\tw@ \advance\@ovyy-\pIIe@FAI\@ydim + \pIIe@bezier@QtoC\@linelen\@ovxx\@ovro + \pIIe@bezier@QtoC\z@\@ovyy\@ovri + \pIIe@bezier@QtoC\@xdim\@ovxx\@clnwd + \pIIe@bezier@QtoC\@ydim\@ovyy\@clnht + \pIIe@moveto\@linelen\z@ + \pIIe@curveto\@ovro{-\@ovri}\@clnwd{-\@clnht}\@xdim{-\@ydim}% + \ifdim\@xdim>\z@ + \pIIe@lineto\@xdim{-\@halfwidth}% + \pIIe@lineto\z@{-\@halfwidth}% + \pIIe@lineto\z@{\@halfwidth}% + \pIIe@lineto\@xdim{\@halfwidth}% + \fi + \pIIe@lineto\@xdim\@ydim + \pIIe@curveto\@clnwd\@clnht\@ovro\@ovri\@linelen\z@} + \newcommand*\pIIe@vector@pst{% + \@ydim\pIIe@FAW\@wholewidth \advance\@ydim\pIIe@CAW\relax + \@ovxx\pIIe@FAL\@ydim + \@xdim\@linelen \advance\@xdim-\@ovxx + \divide\@ydim\tw@ + \@ovyy\@ydim \advance\@ovyy-\@halfwidth + \@ovdx\pIIe@FAI\@ovxx + \pIIe@divide\@ovdx\@ydim\@tempdimc + \@ovxx\strip@pt\@ovyy\@tempdimc + \advance\@ovxx\@xdim + \advance\@ovdx\@xdim + \pIIe@moveto\@linelen\z@ + \pIIe@lineto\@xdim{-\@ydim}% + \ifdim\@xdim>\z@ + \pIIe@lineto\@ovxx{-\@halfwidth}% + \pIIe@lineto\z@{-\@halfwidth}% + \pIIe@lineto\z@{\@halfwidth}% + \pIIe@lineto\@ovxx{\@halfwidth}% + \else + \pIIe@lineto\@ovdx\z@ + \fi + \pIIe@lineto\@xdim\@ydim + \pIIe@lineto\@linelen\z@} + \def\@circle#1{\begingroup \@tempswafalse\pIIe@circ{#1}} + \def\@dot#1{\begingroup \@tempswatrue\pIIe@circ{#1}} + \newcommand*\pIIe@circ[1]{% + \@defaultunitsset\pIIe@tempdima{#1}\unitlength + \ifdim\pIIe@tempdima<\z@ \pIIe@badcircarg \fi + \divide\pIIe@tempdima\tw@ + \pIIe@circle\pIIe@tempdima + \if@tempswa \pIIe@fillGraph \else \buttcap \pIIe@strokeGraph \fi + \endgroup} + \newcommand*\pIIe@circle[1]{% + \pIIe@qcircle[1]\z@{#1}\pIIe@qcircle \@ne{#1}% + \pIIe@qcircle \tw@{#1}\pIIe@qcircle\thr@@{#1}\pIIe@closepath} + \newcommand*\pIIe@qcircle[3][0]{% + \begingroup + \@ovro#3\relax \@ovri0.55228474983\@ovro + \@tempdimc\@ovri \advance\@tempdimc-\@ovro + \ifnum#1>\z@ \@tempswatrue \else \@tempswafalse \fi + \ifcase#2\relax + \pIIe@@qcircle\@ovro\z@\z@\@ovri\@tempdimc\@ovro{-\@ovro}\@ovro + \or + \pIIe@@qcircle\z@\@ovro{-\@ovri}\z@{-\@ovro}\@tempdimc{-\@ovro}{-\@ovro}% + \or + \pIIe@@qcircle{-\@ovro}\z@\z@{-\@ovri}{-\@tempdimc}{-\@ovro}\@ovro{-\@ovro}% + \or + \pIIe@@qcircle\z@{-\@ovro}\@ovri\z@\@ovro{-\@tempdimc}\@ovro\@ovro + \fi + \endgroup} + \newcommand*\pIIe@@qcircle[8]{% + \if@tempswa\pIIe@moveto{#1}{#2}\fi \pIIe@rcurveto{#3}{#4}{#5}{#6}{#7}{#8}} + \newcommand*\pIIe@badcircarg{% + \PackageError{pict2e}% + {Illegal argument in \protect\circle(*), \protect\oval, \protect\arc(*) or + \protect\circlearc.}% + {The radius of a circle, dot, arc or oval corner must be greater than zero.}}% + \newcommand*\maxovalrad{20pt} + \newcommand*\pIIe@defaultUL[2]{% + \@defaultunitsset\pIIe@tempdima{#2}\unitlength + \edef#1{\the\pIIe@tempdima}} + \newcommand*\pIIe@def@UL{} + \def\pIIe@def@UL#1\relax#2#3{% + \edef#2{\the\dimen@}} + \newcommand*\pIIe@maxovalrad{} + \newcommand*\pIIe@oval{} + \def\pIIe@oval#1(#2,#3){\@ifnextchar[{\@oval(#2,#3)}{\@oval(#2,#3)[]}} + \renewcommand*\oval[1][\maxovalrad]{% + \begingroup \pIIe@defaultUL\pIIe@maxovalrad{#1}% + \ifdim\pIIe@maxovalrad<\z@ \pIIe@badcircarg \fi + \pIIe@oval} + \def\@oval(#1,#2)[#3]{% + \@defaultunitsset\pIIe@tempdima{#1}\unitlength \divide\pIIe@tempdima\tw@ + \@defaultunitsset\pIIe@tempdimb{#2}\unitlength \divide\pIIe@tempdimb\tw@ + \pIIe@tempdimc \ifdim\pIIe@tempdimb>\pIIe@tempdima \pIIe@tempdima \else \pIIe@tempdimb \fi + \ifdim\pIIe@maxovalrad<\pIIe@tempdimc \pIIe@tempdimc\pIIe@maxovalrad\relax \fi + \pIIe@tempdimd\pIIe@tempdima \advance\pIIe@tempdimd-\pIIe@tempdimc + \pIIe@tempdime\pIIe@tempdimb \advance\pIIe@tempdime-\pIIe@tempdimc + \pIIe@get@quadrants{#3}% + \ifnum15=\@tempcnta \pIIe@buttcap \fi + \@tempswatrue + \ifnum9=\@tempcnta + \pIIe@qoval\z@{-\pIIe@tempdimb}{\pIIe@tempdimd}{-\pIIe@tempdimb}% + \thr@@\pIIe@tempdimc\pIIe@tempdima\z@ + \@tempcnta\@ne + \fi + \pIIe@qoval\pIIe@tempdima\z@\pIIe@tempdima\pIIe@tempdime% + \z@\pIIe@tempdimc\z@\pIIe@tempdimb + \pIIe@qoval\z@\pIIe@tempdimb{-\pIIe@tempdimd}\pIIe@tempdimb% + \@ne\pIIe@tempdimc{-\pIIe@tempdima}\z@ + \pIIe@qoval{-\pIIe@tempdima}\z@{-\pIIe@tempdima}{-\pIIe@tempdime}% + \tw@\pIIe@tempdimc\z@{-\pIIe@tempdimb}% + \pIIe@qoval\z@{-\pIIe@tempdimb}{\pIIe@tempdimd}{-\pIIe@tempdimb}% + \thr@@\pIIe@tempdimc\pIIe@tempdima\z@ + \pIIe@strokeGraph + \endgroup} + \newcommand*\pIIe@qoval[8]{% + \ifodd\@tempcnta + \if@tempswa\pIIe@moveto{#1}{#2}\fi + \pIIe@lineto{#3}{#4}\pIIe@qcircle{#5}{#6}\pIIe@lineto{#7}{#8}% + \@tempswafalse + \else + \@tempswatrue + \fi + \divide\@tempcnta\tw@} + \newcommand*\pIIe@get@quadrants[1]{% + \@ovttrue \@ovbtrue \@ovltrue \@ovrtrue \@tempcnta\z@ + \@tfor\reserved@a:=#1\do{\csname @ov\reserved@a false\endcsname}% + \if@ovr \if@ovb\@setfpsbit2\fi \if@ovt\@setfpsbit4\fi \fi + \if@ovl \if@ovb\@setfpsbit1\fi \if@ovt\@setfpsbit8\fi \fi} + \def\@bezier#1(#2,#3)(#4,#5)(#6,#7){% + \ifnum #1=\z@ + \@killglue + \begingroup + \@defaultunitsset\pIIe@tempdima{#2}\unitlength + \@defaultunitsset\pIIe@tempdimb{#3}\unitlength + \@defaultunitsset\pIIe@tempdimc{#4}\unitlength + \@defaultunitsset\pIIe@tempdimd{#5}\unitlength + \@defaultunitsset\pIIe@tempdime{#6}\unitlength + \@defaultunitsset\pIIe@tempdimf{#7}\unitlength + \pIIe@bezier@QtoC\pIIe@tempdima\pIIe@tempdimc\@ovro + \pIIe@bezier@QtoC\pIIe@tempdimb\pIIe@tempdimd\@ovri + \pIIe@bezier@QtoC\pIIe@tempdime\pIIe@tempdimc\@clnwd + \pIIe@bezier@QtoC\pIIe@tempdimf\pIIe@tempdimd\@clnht + \pIIe@moveto\pIIe@tempdima\pIIe@tempdimb + \pIIe@curveto\@ovro\@ovri\@clnwd\@clnht\pIIe@tempdime\pIIe@tempdimf + \pIIe@strokeGraph + \endgroup + \ignorespaces + \else + \pIIe@old@bezier{#1}(#2,#3)(#4,#5)(#6,#7) + \fi} + \newcommand*\pIIe@bezier@QtoC[3]{% + \@tempdimc#1\relax \advance\@tempdimc-#2\relax + \divide\@tempdimc\thr@@ \advance\@tempdimc #2\relax + #3\@tempdimc} + \ifx\undefined\@arclen \newdimen\@arclen \fi + \ifx\undefined\@arcrad \newdimen\@arcrad \fi + \ifx\undefined\pIIe@tempdima \newdimen\pIIe@tempdima \fi + \ifx\undefined\pIIe@tempdimb \newdimen\pIIe@tempdimb \fi + \ifx\undefined\pIIe@tempdimc \newdimen\pIIe@tempdimc \fi + \ifx\undefined\pIIe@tempdimd \newdimen\pIIe@tempdimd \fi + \ifx\undefined\pIIe@tempdime \newdimen\pIIe@tempdime \fi + \ifx\undefined\pIIe@tempdimf \newdimen\pIIe@tempdimf \fi + \newcommand*\pIIe@arc[6][0]{% + \@arcrad #4\relax + \ifdim \@arcrad<\z@ \pIIe@badcircarg \else + \@arclen #6\p@ \advance\@arclen -#5\p@ + \ifdim \@arclen<\z@ \def\sign{-}\else\def\sign{}\fi + \ifdim \sign\@arclen>720\p@ + \PackageWarning {pict2e}{The arc angle is reduced to -720..720}% + \@whiledim \sign\@arclen>720\p@ \do {\advance\@arclen-\sign360\p@}% + \@tempdima #5\p@ \advance\@tempdima \@arclen + \edef\@angleend{\strip@pt\@tempdima}% + \pIIe@@arc{#1}{#2}{#3}{#4}{#5}{\@angleend}% + \else + \pIIe@@arc{#1}{#2}{#3}{#4}{#5}{#6}% + \fi + \fi} + \newcommand*\pIIe@@arc[6]{% + \begingroup + \ifdim \sign\@arclen>90\p@ + \divide\@arclen 2 + \@tempdima #5\p@ \advance\@tempdima \@arclen + \edef\@anglemid{\strip@pt\@tempdima}% + \def\@temp{\pIIe@@arc{#1}{#2}{#3}{#4}{#5}}% + \expandafter\@temp\expandafter{\@anglemid}% + \def\@temp{\pIIe@@arc{2}{#2}{#3}{#4}}% + \expandafter\@temp\expandafter{\@anglemid}{#6}% + \else + \CalculateSin{#5}\CalculateCos{#5}% + \@tempdima\UseCos{#5}\@arcrad \advance\@tempdima #2\relax + \@tempdimb\UseSin{#5}\@arcrad \advance\@tempdimb #3\relax + \ifcase #1\relax + \pIIe@lineto\@tempdima\@tempdimb + \or \pIIe@moveto\@tempdima\@tempdimb + \or + \else \PackageWarning {pict2e}% + {Illegal obligatory argument in \protect\circlearc.}% + \fi + \@tempdimc\@arclen \divide\@tempdimc\@iv + \edef\@angle{\strip@pt\@tempdimc}\CalculateTan{\@angle}% + \@linelen\UseTan{\@angle}\@arcrad \@linelen4\@linelen \divide\@linelen\thr@@ + \advance\@tempdima-\UseSin{#5}\@linelen + \advance\@tempdimb \UseCos{#5}\@linelen + \pIIe@add@nums\@tempdima\@tempdimb + \CalculateSin{#6}\CalculateCos{#6}% + \@tempdima \UseCos{#6}\@arcrad \advance\@tempdima #2\relax + \@tempdimb \UseSin{#6}\@arcrad \advance\@tempdimb #3\relax + \@tempdimc \UseSin{#6}\@linelen \advance\@tempdimc \@tempdima + \pIIe@tempdimd-\UseCos{#6}\@linelen \advance\pIIe@tempdimd \@tempdimb + \pIIe@add@nums\@tempdimc\pIIe@tempdimd + \pIIe@add@CP\@tempdima\@tempdimb + \pIIe@addtoGraph\pIIe@curveto@op + \fi + \endgroup} + \newcommand*\pIIearc + {\@ifstar{\@tempswatrue\pIIe@arc@}{\@tempswafalse\pIIe@arc@}} + \newcommand*\pIIe@arc@[2][0,360]{\pIIe@arc@@(#1){#2}} + \def\pIIe@arc@@(#1,#2)#3{% + \@defaultunitsset\pIIe@tempdima{#3}\unitlength + \if@tempswa + \pIIe@moveto\z@\z@ + \pIIe@arc{\z@}{\z@}{\pIIe@tempdima}{#1}{#2}% + \pIIe@closepath\pIIe@fillGraph + \else + \pIIe@arc[1]{\z@}{\z@}{\pIIe@tempdima}{#1}{#2}% + \pIIe@strokeGraph + \fi} + \ifx\undefined\arc + \else + \PackageWarning{pict2e}{\protect\arc\space redefined}% + \fi + \let\arc\pIIearc + \let\lp@r( \let\rp@r) + \def\Line(#1,#2)(#3,#4){\polyline(#1,#2)(#3,#4)} + \def\polyline(#1,#2){% + \@killglue + \@defaultunitsset\pIIe@tempdima{#1}\unitlength + \@defaultunitsset\pIIe@tempdimb{#2}\unitlength + \pIIe@moveto{\pIIe@tempdima}{\pIIe@tempdimb}% + \@ifnextchar\lp@r{\@polyline}{\PackageWarning{pict2e}% + {Polygonal lines require at least two vertices!}% + \ignorespaces}} + \def\@polyline(#1,#2){% + \@defaultunitsset\pIIe@tempdima{#1}\unitlength + \@defaultunitsset\pIIe@tempdimb{#2}\unitlength + \pIIe@lineto{\pIIe@tempdima}{\pIIe@tempdimb}% + \@ifnextchar\lp@r{\@polyline}{\pIIe@strokeGraph\ignorespaces}} + \def\Vector(#1,#2)(#3,#4){\polyvector(#1,#2)(#3,#4)} + \def\polyvector(#1,#2){% + \@killglue + \@ifnextchar\lp@r{\begingroup\@polyvector(#1,#2)}{% + \PackageWarning{pict2e}% + {Polygonal vectors require at least two vertices!}\ignorespaces}} + \def\@polyvector(#1,#2)(#3,#4){% + \@defaultunitsset\pIIe@tempdima{#1}\unitlength + \@defaultunitsset\pIIe@tempdimb{#2}\unitlength + \@defaultunitsset\pIIe@tempdimc{#3}\unitlength + \@defaultunitsset\pIIe@tempdimd{#4}\unitlength + \advance\pIIe@tempdimc-\pIIe@tempdima \advance\pIIe@tempdimd-\pIIe@tempdimb + \ifdim\pIIe@tempdimc=\z@ \@linelen\pIIe@tempdimd \else + \ifdim\pIIe@tempdimd=\z@ \@linelen\pIIe@tempdimc \else + \pIIe@pyth\pIIe@tempdimc\pIIe@tempdimd\@linelen + \fi + \fi + \ifdim\@linelen<\z@ \@linelen-\@linelen\fi + \pIIe@divide{\pIIe@tempdimc}\@linelen\pIIe@tempdime + \pIIe@divide{\pIIe@tempdimd}\@linelen\pIIe@tempdimf + \pIIe@concat\pIIe@tempdime\pIIe@tempdimf{-\pIIe@tempdimf}\pIIe@tempdime\pIIe@tempdima\pIIe@tempdimb + \pIIe@vector \pIIe@fillGraph + \@ifnextchar\lp@r{\@polyvector(#3,#4)}{\endgroup\ignorespaces}} + \def\polygon{% + \@killglue + \@ifstar{\begingroup\@tempswatrue\@polygon}% + {\begingroup\@tempswafalse\@polygon}} + \def\@polygon(#1,#2){% + \@defaultunitsset\pIIe@tempdima{#1}\unitlength + \@defaultunitsset\pIIe@tempdimb{#2}\unitlength + \pIIe@moveto{\pIIe@tempdima}{\pIIe@tempdimb}% + \@ifnextchar\lp@r{\@@polygon}{\PackageWarning{pict2e}% + {Polygons require at least two vertices!}% + \ignorespaces}} + \def\@@polygon(#1,#2){% + \@defaultunitsset\pIIe@tempdima{#1}\unitlength + \@defaultunitsset\pIIe@tempdimb{#2}\unitlength + \pIIe@lineto{\pIIe@tempdima}{\pIIe@tempdimb}% + \@ifnextchar\lp@r{\@@polygon}{\pIIe@closepath + \if@tempswa\pIIe@fillGraph\else\pIIe@strokeGraph\fi + \endgroup + \ignorespaces}} + \def\moveto(#1,#2){% + \@killglue + \@defaultunitsset\pIIe@tempdima{#1}\unitlength + \@defaultunitsset\pIIe@tempdimb{#2}\unitlength + \pIIe@moveto{\pIIe@tempdima}{\pIIe@tempdimb}% + \ignorespaces} + \def\lineto(#1,#2){% + \@killglue + \@defaultunitsset\pIIe@tempdima{#1}\unitlength + \@defaultunitsset\pIIe@tempdimb{#2}\unitlength + \pIIe@lineto{\pIIe@tempdima}{\pIIe@tempdimb}% + \ignorespaces} + \def\curveto(#1,#2)(#3,#4)(#5,#6){% + \@killglue + \@defaultunitsset\pIIe@tempdima{#1}\unitlength + \@defaultunitsset\pIIe@tempdimb{#2}\unitlength + \@defaultunitsset\pIIe@tempdimc{#3}\unitlength + \@defaultunitsset\pIIe@tempdimd{#4}\unitlength + \@defaultunitsset\pIIe@tempdime{#5}\unitlength + \@defaultunitsset\pIIe@tempdimf{#6}\unitlength + \pIIe@curveto{\pIIe@tempdima}{\pIIe@tempdimb}{\pIIe@tempdimc}% + {\pIIe@tempdimd}{\pIIe@tempdime}{\pIIe@tempdimf}% + \ignorespaces} + \newcommand*\circlearc[6][0]{% + \@killglue + \@defaultunitsset\pIIe@tempdima{#2}\unitlength + \@defaultunitsset\pIIe@tempdimb{#3}\unitlength + \@defaultunitsset\pIIe@tempdimc{#4}\unitlength + \pIIe@arc[#1]{\pIIe@tempdima}{\pIIe@tempdimb}{\pIIe@tempdimc}{#5}{#6}% + \ignorespaces} + \def\closepath{\pIIe@closepath} + \def\strokepath{\pIIe@strokeGraph} + \def\fillpath{\pIIe@fillGraph} + \ifcase\pIIe@mode\relax + \or + \newcommand*\pIIe@linecap@op{setlinecap} + \newcommand*\pIIe@linejoin@op{setlinejoin} + \or + \newcommand*\pIIe@linecap@op{J} + \newcommand*\pIIe@linejoin@op{j} + \fi + \def\pIIe@linecap{} + \def\pIIe@linejoin{} + \def\buttcap{\edef\pIIe@linecap{ 0 \pIIe@linecap@op}} + \def\roundcap{\edef\pIIe@linecap{ 1 \pIIe@linecap@op}} + \def\squarecap{\edef\pIIe@linecap{ 2 \pIIe@linecap@op}} + \def\miterjoin{\edef\pIIe@linejoin{ 0 \pIIe@linejoin@op}} + \def\roundjoin{\edef\pIIe@linejoin{ 1 \pIIe@linejoin@op}} + \def\beveljoin{\edef\pIIe@linejoin{ 2 \pIIe@linejoin@op}} + \AtBeginDocument{\@ifundefined{cbezier}{\newcommand}{\renewcommand}*% + \cbezier[2][0]{\pIIe@@cbezier[#1]#2}% + \@ifdefinable\pIIe@@cbezier{}% + \def\pIIe@@cbezier#1)#2(#3)#4(#5)#6({\@cbezier#1)(#3)(#5)(}% + \def\@cbezier[#1](#2,#3)(#4,#5)(#6,#7)(#8,#9){% + \@killglue + \@defaultunitsset\pIIe@tempdima{#2}\unitlength + \@defaultunitsset\pIIe@tempdimb{#3}\unitlength + \pIIe@moveto{\pIIe@tempdima}{\pIIe@tempdimb}% + \@defaultunitsset\pIIe@tempdima{#4}\unitlength + \@defaultunitsset\pIIe@tempdimb{#5}\unitlength + \@defaultunitsset\pIIe@tempdimc{#6}\unitlength + \@defaultunitsset\pIIe@tempdimd{#7}\unitlength + \@defaultunitsset\pIIe@tempdime{#8}\unitlength + \@defaultunitsset\pIIe@tempdimf{#9}\unitlength + \pIIe@curveto{\pIIe@tempdima}{\pIIe@tempdimb}{\pIIe@tempdimc}% + {\pIIe@tempdimd}{\pIIe@tempdime}{\pIIe@tempdimf}% + \pIIe@strokeGraph + \ignorespaces}% + } +\else + \renewcommand*\oval[1][]{\pIIe@oldoval} + \newcommand*\maxovalrad{20pt} + \newcommand*\OriginalPictureCmds{} +\fi +\Gin@codes +\let\Gin@codes\relax +\endinput +%% +%% End of file `pict2e.sty'. From bc492afe1c947a95566278cfcf4f13ad9b5fa62f Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 14 Aug 2024 21:34:17 -0400 Subject: [PATCH 317/499] tweak size of tables --- src/library.cpp | 28 +++++++++++++--------------- 1 file changed, 13 insertions(+), 15 deletions(-) diff --git a/src/library.cpp b/src/library.cpp index 9f77dad1c2..e798fe02b3 100644 --- a/src/library.cpp +++ b/src/library.cpp @@ -1545,10 +1545,10 @@ report the "native" data type. The following tables are provided: * - respa_levels - int - 1 - - number of r-RESPA levels. See :doc:`run_style`. + - :math:`N_{respa}` = number of r-RESPA levels. See :doc:`run_style`. * - respa_dt - double - - number of r-RESPA levels + - :math:`N_{respa}` - length of the time steps with r-RESPA. See :doc:`run_style`. .. _extract_box_settings: @@ -1616,23 +1616,23 @@ report the "native" data type. The following tables are provided: * - boxxhi - double - 1 - - upper box boundary in x-direction. See :doc:`create_box`. + - upper box boundary in x-direction; see :doc:`create_box`. * - boxylo - double - 1 - - lower box boundary in y-direction. See :doc:`create_box`. + - lower box boundary in y-direction; see :doc:`create_box`. * - boxyhi - double - 1 - - upper box boundary in y-direction. See :doc:`create_box`. + - upper box boundary in y-direction; see :doc:`create_box`. * - boxzlo - double - 1 - - lower box boundary in z-direction. See :doc:`create_box`. + - lower box boundary in z-direction; see :doc:`create_box`. * - boxzhi - double - 1 - - upper box boundary in z-direction. See :doc:`create_box`. + - upper box boundary in z-direction; see :doc:`create_box`. * - sublo - double - 3 @@ -1652,29 +1652,27 @@ report the "native" data type. The following tables are provided: * - periodicity - int - 3 - - 0 if non-periodic, 1 if periodic for x, y, and z; - See :doc:`boundary`. + - 0 if non-periodic, 1 if periodic for x, y, and z; see :doc:`boundary`. * - triclinic - int - 1 - - 1 if the the simulation box is triclinic, 0 if orthogonal; - See :doc:`change_box`. + - 1 if box is triclinic, 0 if orthogonal; see :doc:`change_box`. * - xy - double - 1 - - triclinic tilt factor. See :doc:`Howto_triclinic`. + - triclinic tilt factor; see :doc:`Howto_triclinic`. * - yz - double - 1 - - triclinic tilt factor. See :doc:`Howto_triclinic`. + - triclinic tilt factor; see :doc:`Howto_triclinic`. * - xz - double - 1 - - triclinic tilt factor. See :doc:`Howto_triclinic`. + - triclinic tilt factor; see :doc:`Howto_triclinic`. * - procgrid - int - 3 - - processor count assigned to each dimension of 3d grid. See :doc:`processors`. + - processor count in x-, y-, and z- direction; see :doc:`processors`. .. _extract_system_settings: From a7965540964ed7bbe282d2a8c0b54f56a47732f6 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 14 Aug 2024 22:29:19 -0400 Subject: [PATCH 318/499] use explicit column widths and tweak them for good display in PDF. HTML is unaffected --- src/library.cpp | 50 +++++++++++++++---------------------------------- 1 file changed, 15 insertions(+), 35 deletions(-) diff --git a/src/library.cpp b/src/library.cpp index e798fe02b3..d26518335d 100644 --- a/src/library.cpp +++ b/src/library.cpp @@ -1486,9 +1486,6 @@ the function again, unless a :doc:`clear` command is issued which wipes out and recreates the contents of the :cpp:class:`LAMMPS ` class. -Please also see :cpp:func:`lammps_extract_setting`, -:cpp:func:`lammps_get_thermo`, and :cpp:func:`lammps_extract_box`. - .. warning:: Modifying the data in the location pointed to by the returned pointer @@ -1499,6 +1496,9 @@ Please also see :cpp:func:`lammps_extract_setting`, settings derived from such settings. Where possible, a reference to such a command or a relevant section of the manual is given below. +Please also see :cpp:func:`lammps_extract_setting`, +:cpp:func:`lammps_get_thermo`, and :cpp:func:`lammps_extract_box`. + The following tables list the supported names, their data types, length of the data area, and a short description. The data type can also be queried through calling :cpp:func:`lammps_extract_global_datatype`. @@ -1510,6 +1510,7 @@ The function :cpp:func:`lammps_extract_global_datatype` will directly report the "native" data type. The following tables are provided: * :ref:`Timestep settings ` +* :ref:`Git revision and version settings ` * :ref:`Simulation box settings ` * :ref:`System property settings ` * :ref:`Unit settings ` @@ -1520,7 +1521,7 @@ report the "native" data type. The following tables are provided: .. list-table:: :header-rows: 1 - :widths: auto + :widths: 14 10 10 66 * - Name - Type @@ -1551,36 +1552,13 @@ report the "native" data type. The following tables are provided: - :math:`N_{respa}` - length of the time steps with r-RESPA. See :doc:`run_style`. -.. _extract_box_settings: - -**Timestep settings** - -.. list-table:: - :header-rows: 1 - :widths: auto - - * - Name - - Type - - Length - - Description - * - dt - - double - - 1 - - length of the time step. See :doc:`timestep`. - * - ntimestep - - bigint - - 1 - - current time step number. See :doc:`reset_timestep`. - * - atime - - double - - 1 - - accumulated simulation time in time units. +.. _extract_git_settings: **Git revision and version settings** .. list-table:: :header-rows: 1 - :widths: auto + :widths: 16 14 10 60 * - Name - Type @@ -1603,11 +1581,13 @@ report the "native" data type. The following tables are provided: - 1 - LAMMPS version string. +.. _extract_box_settings: + **Simulation box settings** .. list-table:: :header-rows: 1 - :widths: auto + :widths: 16 10 10 64 * - Name - Type @@ -1680,7 +1660,7 @@ report the "native" data type. The following tables are provided: .. list-table:: :header-rows: 1 - :widths: auto + :widths: 18 12 12 58 * - Name - Type @@ -1735,12 +1715,12 @@ report the "native" data type. The following tables are provided: - 1 - :doc:`atom map setting `: 0 = none, 1 = array, 2 = hash, 3 = yes * - map_tag_max - - bigint or int + - int/bigint - 1 - - largest atom ID that can be mapped to a local index (bigint only with -DLAMMPS_BIGBIG) + - largest atom ID that can be mapped to a local index (bigint with -DLAMMPS_BIGBIG) * - sametag - int - - nlocal+nghost + - variable - index of next local atom with the same ID in ascending order. -1 signals end. * - sortfreq - int @@ -1789,7 +1769,7 @@ report the "native" data type. The following tables are provided: .. list-table:: :header-rows: 1 - :widths: auto + :widths: 16 12 10 62 * - Name - Type From b97717eb464e87a867b9fe0beb37de3c8df56997 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 14 Aug 2024 22:47:28 -0400 Subject: [PATCH 319/499] update false-positives --- doc/utils/sphinx-config/false_positives.txt | 5 +++++ 1 file changed, 5 insertions(+) diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index 429e95da24..200770fa5e 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -636,6 +636,7 @@ cstdlib cstring cstyle csvr +ctest ctilde ctrl ctrn @@ -2309,6 +2310,7 @@ Montero Monti Monticelli Mora +Morawietz Morefoo Morfill Mori @@ -3607,6 +3609,7 @@ supercell superset supersphere Supinski +suppressions Sur Surblys surfactant @@ -3880,6 +3883,8 @@ underprediction undump uniaxial uniaxially +unicaen +Unicaen unimodal uninstall unitarg From 97026569a75f6687b2e269c74b4522a13b89211a Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 14 Aug 2024 23:45:59 -0400 Subject: [PATCH 320/499] more bibliography updates --- doc/src/Bibliography.rst | 86 +++++++++++++++++++++++++++++---- doc/src/fix_deform_pressure.rst | 3 +- doc/src/fix_langevin_drude.rst | 3 +- 3 files changed, 78 insertions(+), 14 deletions(-) diff --git a/doc/src/Bibliography.rst b/doc/src/Bibliography.rst index d564a77194..cf64eb46b9 100644 --- a/doc/src/Bibliography.rst +++ b/doc/src/Bibliography.rst @@ -463,18 +463,36 @@ Bibliography **(Frenkel)** Frenkel and Smit, Understanding Molecular Simulation, Academic Press, London, 2002. -**(GLE4MD)** - `https://gle4md.org/ `_ +**(Fu)** + Fu, Peng, Yuan, Kfoury, Young, Comput. Phys. Commun, 210, 193-203(2017). **(Gao)** Gao and Weber, Nuclear Instruments and Methods in Physics Research B 191 (2012) 504. +**(Gingrich)** + Gingrich, `MSc thesis` ` (2010). + +**(Gissinger2017)** + Gissinger, Jensen and Wise, Polymer, 128, 211-217 (2017). + +**(Gissinger2020)** + Gissinger, Jensen and Wise, Macromolecules, 53, 22, 9953-9961 (2020). + **(Gissinger)** - Gissinger, Jensen and Wise, Polymer, 128, 211 (2017). + Jacob R. Gissinger, Scott R. Zavada, Joseph G. Smith, Josh Kemppainen, Ivan Gallegos, Gregory M. Odegard, Emilie J. Siochi, and Kristopher E. Wise, Carbon, 202, 336-347 (2023). + +**(Gissinger2024)** + J. R. Gissinger, I. Nikiforov, Y. Afshar, B. Waters, M. Choi, D. S. Karls, A. Stukowski, W. Im, H. Heinz, A. Kohlmeyer, and E. B. Tadmor, J Phys Chem B, 128, 3282-3297 (2024). + +**(Gloor)** + Gloor, J Chem Phys, 123, 134703 (2005) **(Glosli)** Glosli, unpublished, 2005. Streitz, Glosli, Patel, Chan, Yates, de Supinski, Sexton and Gunnels, Journal of Physics: Conference Series, 46, 254 (2006). +**(Goff)** + Goff, Zhang, Negre, Rohskopf, Niklasson, Journal of Chemical Theory and Computation 19, no. 13 (2023). + **(Goldman1)** Goldman, Reed and Fried, J. Chem. Phys. 131, 204103 (2009) @@ -508,6 +526,9 @@ Bibliography **(Guo)** Guo and Thirumalai, Journal of Molecular Biology, 263, 323-43 (1996). +**(Gupta)** + Gupta ,Phys Rev. B, 23, 6265-6270 (1981). + **(Hardy)** David Hardy thesis: Multilevel Summation for the Fast Evaluation of Forces for the Simulation of Biomolecules, University of Illinois at Urbana-Champaign, (2006). @@ -529,6 +550,9 @@ Bibliography **(Henrich)** O.\ Henrich, Y. A. Gutierrez-Fosado, T. Curk, T. E. Ouldridge, Eur. Phys. J. E 41, 57 (2018). +**(Herman)** + M. F. Herman, E. J. Bruskin, B. J. Berne, J Chem Phys, 76, 5150 (1982). + **(Hess)** Hess, B. The Journal of Chemical Physics 2002, 116 (1), 209-217. @@ -550,24 +574,42 @@ Bibliography **(Hoover)** Hoover, Phys Rev A, 31, 1695 (1985). +**(Huang)** + Huang, Zhang, Yuan, Gao, Zhang, Nano Lett. 13, 4546(2013). + +**(Huang2014)** + X. Huang, "Exploring critical-state behavior using DEM", Doctoral dissertation, Imperial College. (2014). https://doi.org/10.25560/25316 + +**(Hu)** + Hu, and Adams J. Comp. Physics, 213, 844-861 (2006). + +**(Hu)** + Hu, J. Chem. Theory Comput. 10, 5254 (2014). + **(Hummer)** Hummer, Gronbech-Jensen, Neumann, J Chem Phys, 109, 2791 (1998) **(Hunt)** Hunt, Mol Simul, 42, 347 (2016). +**(Ikeshoji)** + Ikeshoji and Hafskjold, Molecular Physics, 81, 251-261 (1994). + +**(Ikeshoji2)** + Ikeshoji, Hafskjold, Furuholt, Mol Sim, 29, 101-109, (2003). + +**(Ilie)** + Ilie, Briels, den Otter, Journal of Chemical Physics, 142, 114103 (2015). + +**(In 't Veld)** + In 't Veld, Ismail, Grest, J Chem Phys (accepted) (2007). + **(IPI)** `https://ipi-code.org/ ` **(IPI-CPC)** Ceriotti, More and Manolopoulos, Comp Phys Comm, 185, 1019-1026 (2014). -**(Ikeshoji)** - Ikeshoji and Hafskjold, Molecular Physics, 81, 251-261 (1994). - -**(In 't Veld)** - In 't Veld, Ismail, Grest, J Chem Phys (accepted) (2007). - **(Isele-Holder)** Isele-Holder, Mitchell, Ismail, J Chem Phys, 137, 174107 (2012). @@ -586,6 +628,9 @@ Bibliography **(Izvekov)** Izvekov, Voth, J Chem Phys 123, 134105 (2005). +**(Jadhao)** + Jadhao, Solis, Olvera de la Cruz, J Chem Phys, 138, 054119 (2013) + **(Janssens)** Janssens, Olmsted, Holm, Foiles, Plimpton, Derlet, Nature Materials, 5, 124-127 (2006). @@ -598,6 +643,15 @@ Bibliography **(Jiang)** Jiang, Hardy, Phillips, MacKerell, Schulten, and Roux, J Phys Chem Lett, 2, 87-92 (2011). +**(Jiang1)** + Jiang, Hardy, Phillips, MacKerell, Schulten, and Roux, J Phys Chem Lett, 2, 87-92 (2011). + +**(Jiang2)** + J.-W. Jiang, Nanotechnology 26, 315706 (2015). + +**(Jiang3)** + J.-W. Jiang, Acta Mech. Solida. Sin 32, 17 (2019). + **(Johnson et al, 1971)** Johnson, K. L., Kendall, K., & Roberts, A. D. (1971). Surface energy and the contact of elastic solids. Proc. R. Soc. Lond. A, 324(1558), 301-313. @@ -670,6 +724,9 @@ Bibliography **(Larentzos)** J.P. Larentzos, J.K. Brennan, J.D. Moore, and W.D. Mattson, "LAMMPS Implementation of Constant Energy Dissipative Particle Dynamics (DPD-E)", ARL-TR-6863, U.S. Army Research +**(Landsgesell)** + J. Landsgesell, P. Hebbeker, O. Rud, R. Lunkad, P. Kosovan, and C. Holm, Macromolecules 53, 3007-3020 (2020). + **(Larentzos1)** J.P. Larentzos, J.K. Brennan, J.D. Moore, M. Lisal and W.D. Mattson, "Parallel Implementation of Isothermal and Isoenergetic Dissipative Particle Dynamics Using Shardlow-Like Splitting @@ -679,9 +736,12 @@ Bibliography **(Larsen)** Larsen, Schmidt, Schiotz, Modelling Simul Mater Sci Eng, 24, 055007 (2016). -**(Lebedeva et al.)** +**(Lebedeva1)** I.\ V. Lebedeva, A. A. Knizhnik, A. M. Popov, Y. E. Lozovik, B. V. Potapkin, Phys. Rev. B, 84, 245437 (2011) +**(Lebedeva2)** + I. V. Lebedeva, A. A. Knizhnik, A. M. Popov, Y. E. Lozovik, B. V. Potapkin, Physica E: 44, 949-954 (2012) + **(Lechman)** Lechman, et al, in preparation (2010). @@ -691,6 +751,9 @@ Bibliography **(Lee2)** Lee, Baskes, Kim, Cho. Phys. Rev. B, 64, 184102 (2001). +**(Lee2020)** + C.W. Lee, et al. (2020) Physical Review B, 102(2), 024107. + **(Lenart)** Lenart , Jusufi, and Panagiotopoulos, J Chem Phys, 126, 044509 (2007). @@ -715,6 +778,9 @@ Bibliography **(Li2015_JCP)** Li, Yazdani, Tartakovsky, Karniadakis, J Chem Phys, 143: 014101 (2015). DOI:10.1063/1.4923254. +**(Liang)** + Liang, Phillpot, Sinnott Phys. Rev. B79 245110, (2009), Erratum: Phys. Rev. B85 199903(E), (2012) + **(Lisal)** M.\ Lisal, J.K. Brennan, J. Bonet Avalos, "Dissipative particle dynamics at isothermal, isobaric, isoenergetic, and isoenthalpic conditions using Shardlow-like splitting algorithms.", diff --git a/doc/src/fix_deform_pressure.rst b/doc/src/fix_deform_pressure.rst index b01e898c65..2d1f8fb761 100644 --- a/doc/src/fix_deform_pressure.rst +++ b/doc/src/fix_deform_pressure.rst @@ -397,5 +397,4 @@ The option defaults are normalize/pressure = no. .. _Huang2014: -**(Huang2014)** X. Huang, "Exploring critical-state behavior using DEM", -Doctoral dissertation, Imperial College. (2014). https://doi.org/10.25560/25316 +**(Huang2014)** X. Huang, "Exploring critical-state behavior using DEM", Doctoral dissertation, Imperial College. (2014). https://doi.org/10.25560/25316 diff --git a/doc/src/fix_langevin_drude.rst b/doc/src/fix_langevin_drude.rst index c53c29b3ac..16a8817d6d 100644 --- a/doc/src/fix_langevin_drude.rst +++ b/doc/src/fix_langevin_drude.rst @@ -300,5 +300,4 @@ The option defaults are zero = no. .. _Jiang1: -**(Jiang1)** Jiang, Hardy, Phillips, MacKerell, Schulten, and Roux, J -Phys Chem Lett, 2, 87-92 (2011). +**(Jiang1)** Jiang, Hardy, Phillips, MacKerell, Schulten, and Roux, J Phys Chem Lett, 2, 87-92 (2011). From 68b808d3b5de4faa86db6412b18a270f8b43a84d Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 15 Aug 2024 00:25:28 -0400 Subject: [PATCH 321/499] precompute random numbers to avoid memory corruption with multi-threading --- src/image.cpp | 7 ++++++- 1 file changed, 6 insertions(+), 1 deletion(-) diff --git a/src/image.cpp b/src/image.cpp index 24f94f51f4..7954857423 100644 --- a/src/image.cpp +++ b/src/image.cpp @@ -959,6 +959,10 @@ void Image::compute_SSAO() int pixelstart = static_cast (1.0*me/nprocs * npixels); int pixelstop = static_cast (1.0*(me+1)/nprocs * npixels); + // file buffer with random numbers to avoid race conditions + double *uniform = new double[pixelstop - pixelstart]; + for (int i = 0; i < pixelstop - pixelstart; ++i) uniform[i] = random->uniform(); + #if defined(_OPENMP) #pragma omp parallel for #endif @@ -973,7 +977,7 @@ void Image::compute_SSAO() double sy = surfaceBuffer[index * 2 + 1]; double sin_t = -sqrt(sx*sx + sy*sy); - double mytheta = random->uniform() * SSAOJitter; + double mytheta = uniform[index - pixelstart] * SSAOJitter; double ao = 0.0; for (int s = 0; s < SSAOSamples; s ++) { @@ -1063,6 +1067,7 @@ void Image::compute_SSAO() imageBuffer[index * 3 + 1] = (int) c[1]; imageBuffer[index * 3 + 2] = (int) c[2]; } + delete[] uniform; } /* ---------------------------------------------------------------------- */ From 875ba17dd8447e199f33be1967d0b77106f68ad3 Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Thu, 15 Aug 2024 09:38:58 -0500 Subject: [PATCH 322/499] Edits/corrections to doc pages 2315-2589 --- doc/src/pair_cosine_squared.rst | 10 +++++----- doc/src/pair_coul_diel.rst | 8 ++++---- doc/src/pair_coul_slater.rst | 2 +- doc/src/pair_dipole.rst | 2 +- doc/src/pair_dpd.rst | 2 +- doc/src/pair_eff.rst | 15 +-------------- doc/src/pair_extep.rst | 2 +- doc/src/pair_gran.rst | 6 +++--- doc/src/pair_granular.rst | 4 ++-- doc/src/pair_lj_cut_coul.rst | 2 +- doc/src/pair_pedone.rst | 10 +++++----- 11 files changed, 25 insertions(+), 38 deletions(-) diff --git a/doc/src/pair_cosine_squared.rst b/doc/src/pair_cosine_squared.rst index f68df419a4..405c92f854 100644 --- a/doc/src/pair_cosine_squared.rst +++ b/doc/src/pair_cosine_squared.rst @@ -14,12 +14,12 @@ Syntax .. code-block:: LAMMPS - pair_coeff i j eps sigma - pair_coeff i j eps sigma cutoff - pair_coeff i j eps sigma wca - pair_coeff i j eps sigma cutoff wca + pair_coeff I J eps sigma + pair_coeff I J eps sigma cutoff + pair_coeff I J eps sigma wca + pair_coeff I J eps sigma cutoff wca -* i,j = a particle type +* I, J = a particle type * eps = interaction strength, i.e. the depth of the potential minimum (energy units) * sigma = distance of the potential minimum from 0 * cutoff = the cutoff distance for this pair type, if different from global (distance units) diff --git a/doc/src/pair_coul_diel.rst b/doc/src/pair_coul_diel.rst index 7dc245f449..77c00c633a 100644 --- a/doc/src/pair_coul_diel.rst +++ b/doc/src/pair_coul_diel.rst @@ -28,7 +28,7 @@ Description Style *coul/diel* computes a Coulomb correction for implicit solvent ion interactions in which the dielectric permittivity is distance dependent. -The dielectric permittivity epsilon_D(r) connects to limiting regimes: +The dielectric permittivity :math:`\epsilon_D(r)` connects to limiting regimes: One limit is defined by a small dielectric permittivity (close to vacuum) at or close to contact separation between the ions. At larger separations the dielectric permittivity reaches a bulk value used in the regular Coulomb @@ -45,7 +45,7 @@ where :math:`r_{me}` is the inflection point of :math:`\epsilon_D(r)` and :math: defining length scale. C is the same Coulomb conversion factor as in the pair_styles coul/cut, coul/long, and coul/debye. In this way the Coulomb interaction between ions is corrected at small distances r. The lower -limit of epsilon_D(r->0)=5.2 due to dielectric saturation :ref:`(Stiles) ` +limit of :math:`\epsilon_D(r \to 0) = 5.2` due to dielectric saturation :ref:`(Stiles) ` while the Coulomb interaction reaches its bulk limit by setting :math:`\epsilon_D(r \to \infty) = \epsilon`, the bulk value of the solvent which is 78 for water at 298K. @@ -113,12 +113,12 @@ none .. _Stiles: -**(Stiles)** Stiles , Hubbard, and Kayser, J Chem Phys, 77, +**(Stiles)** Stiles, Hubbard, and Kayser, J Chem Phys, 77, 6189 (1982). .. _Lenart1: -**(Lenart)** Lenart , Jusufi, and Panagiotopoulos, J Chem Phys, 126, +**(Lenart)** Lenart, Jusufi, and Panagiotopoulos, J Chem Phys, 126, 044509 (2007). .. _Jusufi1: diff --git a/doc/src/pair_coul_slater.rst b/doc/src/pair_coul_slater.rst index bde14276db..7abc1f8b07 100644 --- a/doc/src/pair_coul_slater.rst +++ b/doc/src/pair_coul_slater.rst @@ -43,7 +43,7 @@ Examples Description """"""""""" -Styles *coul/slater* compute electrostatic interactions in mesoscopic models +Styles *coul/slater/** compute electrostatic interactions in mesoscopic models which employ potentials without explicit excluded-volume interactions. The goal is to prevent artificial ionic pair formation by including a charge distribution in the Coulomb potential, following the formulation of diff --git a/doc/src/pair_dipole.rst b/doc/src/pair_dipole.rst index bea80bfc45..3e236a275b 100644 --- a/doc/src/pair_dipole.rst +++ b/doc/src/pair_dipole.rst @@ -129,7 +129,7 @@ torques do not act symmetrically. These formulas are discussed in Also note, that in the code, all of these terms (except Elj) have a :math:`C/\epsilon` prefactor, the same as the Coulombic term in the LJ + Coulombic pair styles discussed :doc:`here `. C is an -energy-conversion constant and epsilon is the dielectric constant +energy-conversion constant and :math:`\epsilon` is the dielectric constant which can be set by the :doc:`dielectric ` command. The same is true of the equations that follow for other dipole pair styles. diff --git a/doc/src/pair_dpd.rst b/doc/src/pair_dpd.rst index 4c8deab152..74766d4d15 100644 --- a/doc/src/pair_dpd.rst +++ b/doc/src/pair_dpd.rst @@ -118,7 +118,7 @@ atoms types via the :doc:`pair_coeff ` command are: The cutoff coefficient is optional. -The GPU-accelerated versions of these styles are implemented based on +Styles with a *gpu* suffix are implemented based on the work of :ref:`(Afshar) ` and :ref:`(Phillips) `. .. note:: diff --git a/doc/src/pair_eff.rst b/doc/src/pair_eff.rst index b104b01b40..93f4c3ae9c 100644 --- a/doc/src/pair_eff.rst +++ b/doc/src/pair_eff.rst @@ -122,14 +122,6 @@ distance. The recommended cutoff for this pair style should follow the minimum image criterion, i.e. half of the minimum unit cell length. -Style *eff/long* (not yet available) computes the same interactions as -style *eff/cut* except that an additional damping factor is applied so -it can be used in conjunction with the -:doc:`kspace_style ` command and its *ewald* or *pppm* -option. The Coulombic cutoff specified for this style means that -pairwise interactions within this distance are computed directly; -interactions outside that distance are computed in reciprocal space. - This potential is designed to be used with :doc:`atom_style electron ` definitions, in order to handle the description of systems with interacting nuclei and explicit electrons. @@ -145,11 +137,6 @@ For *eff/cut*, the cutoff coefficient is optional. If it is not used (as in some of the examples above), the default global value specified in the pair_style command is used. -For *eff/long* (not yet available) no cutoff will be specified for an -individual I,J type pair via the :doc:`pair_coeff ` command. -All type pairs use the same global cutoff specified in the pair_style -command. - ---------- The *limit/eradius* and *pressure/evirials* keywords are optional. @@ -190,7 +177,7 @@ representations, after the "ecp" keyword. .. note:: - there are two different pressures that can be reported for eFF + There are two different pressures that can be reported for eFF when defining this pair_style, one (default) that considers electrons do not contribute radial virial components (i.e. electrons treated as incompressible 'rigid' spheres) and one that does. The radial diff --git a/doc/src/pair_extep.rst b/doc/src/pair_extep.rst index 53ffdf5d8c..94705e9567 100644 --- a/doc/src/pair_extep.rst +++ b/doc/src/pair_extep.rst @@ -33,7 +33,7 @@ none Related commands """""""""""""""" -`pair_tersoff ` +:doc:`pair_tersoff ` Default """"""" diff --git a/doc/src/pair_gran.rst b/doc/src/pair_gran.rst index 3249bae866..14f996f7c0 100644 --- a/doc/src/pair_gran.rst +++ b/doc/src/pair_gran.rst @@ -80,7 +80,7 @@ The two Hookean styles use this formula: F_{hk} = (k_n \delta \mathbf{n}_{ij} - m_{eff} \gamma_n\mathbf{ v}_n) - - (k_t \mathbf{ \Delta s}_t + + (k_t \boldsymbol{\Delta} \mathbf{s}_t + m_{eff} \gamma_t \mathbf{v}_t) The Hertzian style uses this formula: @@ -91,7 +91,7 @@ The Hertzian style uses this formula: \sqrt{\delta} \sqrt{\frac{R_i R_j}{R_i + R_j}} \Big[ (k_n \delta \mathbf{n}_{ij} - m_{eff} \: \gamma_n \mathbf{ v}_n) - - (k_t \mathbf{ \Delta s}_t + + (k_t \boldsymbol{\Delta} \mathbf{s}_t + m_{eff} \: \gamma_t \mathbf{v}_t) \Big] In both equations the first parenthesized term is the normal force @@ -114,7 +114,7 @@ The other quantities in the equations are as follows: * :math:`\gamma_n` = viscoelastic damping constant for normal contact * :math:`\gamma_t` = viscoelastic damping constant for tangential contact * :math:`m_{eff} = M_i M_j / (M_i + M_j) =` effective mass of 2 particles of mass M_i and M_j -* :math:`\mathbf{\Delta s}_t =` tangential displacement vector between 2 particles which is truncated to satisfy a frictional yield criterion +* :math:`\boldsymbol{\Delta} \mathbf{s}_t =` tangential displacement vector between 2 particles which is truncated to satisfy a frictional yield criterion * :math:`n_{ij} =` unit vector along the line connecting the centers of the 2 particles * :math:`V_n =` normal component of the relative velocity of the 2 particles * :math:`V_t =` tangential component of the relative velocity of the 2 particles diff --git a/doc/src/pair_granular.rst b/doc/src/pair_granular.rst index dca85d8be1..f061331497 100644 --- a/doc/src/pair_granular.rst +++ b/doc/src/pair_granular.rst @@ -328,7 +328,7 @@ keyword also affects the tangential damping. The parameter literature use :math:`x_{\gamma,t} = 1` (:ref:`Marshall `, :ref:`Tsuji et al `, :ref:`Silbert et al `). The relative tangential velocity at the point of contact is given by -:math:`\mathbf{v}_{t, rel} = \mathbf{v}_{t} - (R_i\mathbf{\Omega}_i + R_j\mathbf{\Omega}_j) \times \mathbf{n}`, where :math:`\mathbf{v}_{t} = \mathbf{v}_r - \mathbf{v}_r\cdot\mathbf{n}\ \mathbf{n}`, +:math:`\mathbf{v}_{t, rel} = \mathbf{v}_{t} - (R_i\boldsymbol{\Omega}_i + R_j\boldsymbol{\Omega}_j) \times \mathbf{n}`, where :math:`\mathbf{v}_{t} = \mathbf{v}_r - \mathbf{v}_r\cdot\mathbf{n}\ \mathbf{n}`, :math:`\mathbf{v}_r = \mathbf{v}_j - \mathbf{v}_i` . The direction of the applied force is :math:`\mathbf{t} = \mathbf{v_{t,rel}}/\|\mathbf{v_{t,rel}}\|` . @@ -548,7 +548,7 @@ the tangential force: \mathbf{F}_{roll,0} = k_{roll} \mathbf{\xi}_{roll} - \gamma_{roll} \mathbf{v}_{roll} -Here, :math:`\mathbf{v}_{roll} = -R(\mathbf{\Omega}_i - \mathbf{\Omega}_j) \times \mathbf{n}` is the relative rolling +Here, :math:`\mathbf{v}_{roll} = -R(\boldsymbol{\Omega}_i - \boldsymbol{\Omega}_j) \times \mathbf{n}` is the relative rolling velocity, as given in :ref:`Wang et al ` and :ref:`Luding `. This differs from the expressions given by :ref:`Kuhn and Bagi ` and used in :ref:`Marshall `; see :ref:`Wang et al ` for details. The rolling displacement is given by: diff --git a/doc/src/pair_lj_cut_coul.rst b/doc/src/pair_lj_cut_coul.rst index e04da852dd..d1d80aa7e8 100644 --- a/doc/src/pair_lj_cut_coul.rst +++ b/doc/src/pair_lj_cut_coul.rst @@ -188,7 +188,7 @@ specified for this style means that pairwise interactions within this distance are computed directly; interactions outside that distance are computed in reciprocal space. -Style *coul/wolf* adds a Coulombic pairwise interaction via the Wolf +Style *lj/cut/coul/wolf* adds a Coulombic pairwise interaction via the Wolf summation method, described in :ref:`Wolf `, given by: .. math:: diff --git a/doc/src/pair_pedone.rst b/doc/src/pair_pedone.rst index 10fcb63e2e..6230ee19bd 100644 --- a/doc/src/pair_pedone.rst +++ b/doc/src/pair_pedone.rst @@ -27,12 +27,12 @@ Examples .. code-block:: LAMMPS -pair_style hybrid/overlay pedone 15.0 coul/long 15.0 -kspace_style pppm 1.0e-5 + pair_style hybrid/overlay pedone 15.0 coul/long 15.0 + kspace_style pppm 1.0e-5 -pair_coeff * * coul/long -pair_coeff 1 2 pedone 0.030211 2.241334 2.923245 5.0 -pair_coeff 2 2 pedone 0.042395 1.379316 3.618701 22.0 + pair_coeff * * coul/long + pair_coeff 1 2 pedone 0.030211 2.241334 2.923245 5.0 + pair_coeff 2 2 pedone 0.042395 1.379316 3.618701 22.0 Used in input scripts: From 6b226f1ff27f310e684a4cae563d2b426b92349a Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 15 Aug 2024 16:45:53 -0400 Subject: [PATCH 323/499] display commands summary category list only with HTML --- doc/src/Commands_all.rst | 27 +++++++++++++++------------ doc/src/Commands_bond.rst | 27 +++++++++++++++------------ doc/src/Commands_compute.rst | 27 +++++++++++++++------------ doc/src/Commands_dump.rst | 27 +++++++++++++++------------ doc/src/Commands_fix.rst | 27 +++++++++++++++------------ doc/src/Commands_kspace.rst | 27 +++++++++++++++------------ doc/src/Commands_pair.rst | 27 +++++++++++++++------------ 7 files changed, 105 insertions(+), 84 deletions(-) diff --git a/doc/src/Commands_all.rst b/doc/src/Commands_all.rst index cb31369501..9940cf09c1 100644 --- a/doc/src/Commands_all.rst +++ b/doc/src/Commands_all.rst @@ -1,16 +1,19 @@ -.. table_from_list:: - :columns: 3 - * :doc:`General commands ` - * :doc:`Fix styles ` - * :doc:`Compute styles ` - * :doc:`Pair styles ` - * :ref:`Bond styles ` - * :ref:`Angle styles ` - * :ref:`Dihedral styles ` - * :ref:`Improper styles ` - * :doc:`KSpace styles ` - * :doc:`Dump styles ` +.. only:: html + + .. table_from_list:: + :columns: 3 + + * :doc:`General commands ` + * :doc:`Fix styles ` + * :doc:`Compute styles ` + * :doc:`Pair styles ` + * :ref:`Bond styles ` + * :ref:`Angle styles ` + * :ref:`Dihedral styles ` + * :ref:`Improper styles ` + * :doc:`KSpace styles ` + * :doc:`Dump styles ` General commands ================ diff --git a/doc/src/Commands_bond.rst b/doc/src/Commands_bond.rst index 2664b74076..3881761752 100644 --- a/doc/src/Commands_bond.rst +++ b/doc/src/Commands_bond.rst @@ -1,16 +1,19 @@ -.. table_from_list:: - :columns: 3 - * :doc:`General commands ` - * :doc:`Fix styles ` - * :doc:`Compute styles ` - * :doc:`Pair styles ` - * :ref:`Bond styles ` - * :ref:`Angle styles ` - * :ref:`Dihedral styles ` - * :ref:`Improper styles ` - * :doc:`KSpace styles ` - * :doc:`Dump styles ` +.. only:: html + + .. table_from_list:: + :columns: 3 + + * :doc:`General commands ` + * :doc:`Fix styles ` + * :doc:`Compute styles ` + * :doc:`Pair styles ` + * :ref:`Bond styles ` + * :ref:`Angle styles ` + * :ref:`Dihedral styles ` + * :ref:`Improper styles ` + * :doc:`KSpace styles ` + * :doc:`Dump styles ` .. _bond: diff --git a/doc/src/Commands_compute.rst b/doc/src/Commands_compute.rst index e5ec34fc22..603c55042c 100644 --- a/doc/src/Commands_compute.rst +++ b/doc/src/Commands_compute.rst @@ -1,16 +1,19 @@ -.. table_from_list:: - :columns: 3 - * :doc:`General commands ` - * :doc:`Fix styles ` - * :doc:`Compute styles ` - * :doc:`Pair styles ` - * :ref:`Bond styles ` - * :ref:`Angle styles ` - * :ref:`Dihedral styles ` - * :ref:`Improper styles ` - * :doc:`KSpace styles ` - * :doc:`Dump styles ` +.. only:: html + + .. table_from_list:: + :columns: 3 + + * :doc:`General commands ` + * :doc:`Fix styles ` + * :doc:`Compute styles ` + * :doc:`Pair styles ` + * :ref:`Bond styles ` + * :ref:`Angle styles ` + * :ref:`Dihedral styles ` + * :ref:`Improper styles ` + * :doc:`KSpace styles ` + * :doc:`Dump styles ` Compute commands ================ diff --git a/doc/src/Commands_dump.rst b/doc/src/Commands_dump.rst index d7c8e73b58..2337fdfbd1 100644 --- a/doc/src/Commands_dump.rst +++ b/doc/src/Commands_dump.rst @@ -1,16 +1,19 @@ -.. table_from_list:: - :columns: 3 - * :doc:`General commands ` - * :doc:`Fix styles ` - * :doc:`Compute styles ` - * :doc:`Pair styles ` - * :ref:`Bond styles ` - * :ref:`Angle styles ` - * :ref:`Dihedral styles ` - * :ref:`Improper styles ` - * :doc:`KSpace styles ` - * :doc:`Dump styles ` +.. only:: html + + .. table_from_list:: + :columns: 3 + + * :doc:`General commands ` + * :doc:`Fix styles ` + * :doc:`Compute styles ` + * :doc:`Pair styles ` + * :ref:`Bond styles ` + * :ref:`Angle styles ` + * :ref:`Dihedral styles ` + * :ref:`Improper styles ` + * :doc:`KSpace styles ` + * :doc:`Dump styles ` Dump commands ============= diff --git a/doc/src/Commands_fix.rst b/doc/src/Commands_fix.rst index 4350a98b31..ab1432e6af 100644 --- a/doc/src/Commands_fix.rst +++ b/doc/src/Commands_fix.rst @@ -1,16 +1,19 @@ -.. table_from_list:: - :columns: 3 - * :doc:`General commands ` - * :doc:`Fix styles ` - * :doc:`Compute styles ` - * :doc:`Pair styles ` - * :ref:`Bond styles ` - * :ref:`Angle styles ` - * :ref:`Dihedral styles ` - * :ref:`Improper styles ` - * :doc:`KSpace styles ` - * :doc:`Dump styles ` +.. only:: html + + .. table_from_list:: + :columns: 3 + + * :doc:`General commands ` + * :doc:`Fix styles ` + * :doc:`Compute styles ` + * :doc:`Pair styles ` + * :ref:`Bond styles ` + * :ref:`Angle styles ` + * :ref:`Dihedral styles ` + * :ref:`Improper styles ` + * :doc:`KSpace styles ` + * :doc:`Dump styles ` Fix commands ============ diff --git a/doc/src/Commands_kspace.rst b/doc/src/Commands_kspace.rst index 088789e321..2a0e991c92 100644 --- a/doc/src/Commands_kspace.rst +++ b/doc/src/Commands_kspace.rst @@ -1,16 +1,19 @@ -.. table_from_list:: - :columns: 3 - * :doc:`General commands ` - * :doc:`Fix styles ` - * :doc:`Compute styles ` - * :doc:`Pair styles ` - * :ref:`Bond styles ` - * :ref:`Angle styles ` - * :ref:`Dihedral styles ` - * :ref:`Improper styles ` - * :doc:`KSpace styles ` - * :doc:`Dump styles ` +.. only:: html + + .. table_from_list:: + :columns: 3 + + * :doc:`General commands ` + * :doc:`Fix styles ` + * :doc:`Compute styles ` + * :doc:`Pair styles ` + * :ref:`Bond styles ` + * :ref:`Angle styles ` + * :ref:`Dihedral styles ` + * :ref:`Improper styles ` + * :doc:`KSpace styles ` + * :doc:`Dump styles ` KSpace solvers ============== diff --git a/doc/src/Commands_pair.rst b/doc/src/Commands_pair.rst index 9cf0495c8e..b36b0c5e03 100644 --- a/doc/src/Commands_pair.rst +++ b/doc/src/Commands_pair.rst @@ -1,16 +1,19 @@ -.. table_from_list:: - :columns: 3 - * :doc:`General commands ` - * :doc:`Fix styles ` - * :doc:`Compute styles ` - * :doc:`Pair styles ` - * :ref:`Bond styles ` - * :ref:`Angle styles ` - * :ref:`Dihedral styles ` - * :ref:`Improper styles ` - * :doc:`KSpace styles ` - * :doc:`Dump styles ` +.. only:: html + + .. table_from_list:: + :columns: 3 + + * :doc:`General commands ` + * :doc:`Fix styles ` + * :doc:`Compute styles ` + * :doc:`Pair styles ` + * :ref:`Bond styles ` + * :ref:`Angle styles ` + * :ref:`Dihedral styles ` + * :ref:`Improper styles ` + * :doc:`KSpace styles ` + * :doc:`Dump styles ` Pair_style potentials ====================== From a0b125f905036eebef43bfe209660cd8d47d3e69 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 15 Aug 2024 16:46:06 -0400 Subject: [PATCH 324/499] use automatic numbering --- doc/src/Commands_structure.rst | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/doc/src/Commands_structure.rst b/doc/src/Commands_structure.rst index 98744efb2a..f4558f50f7 100644 --- a/doc/src/Commands_structure.rst +++ b/doc/src/Commands_structure.rst @@ -8,10 +8,10 @@ page. A LAMMPS input script typically has 4 parts: -1. :ref:`Initialization ` -2. :ref:`System definition ` -3. :ref:`Simulation settings ` -4. :ref:`Run a simulation ` +#. :ref:`Initialization ` +#. :ref:`System definition ` +#. :ref:`Simulation settings ` +#. :ref:`Run a simulation ` The last 2 parts can be repeated as many times as desired. I.e. run a simulation, change some settings, run some more, etc. Each of the 4 From 27bf4d797466a0c664b593ee6e2a76ac6b30f31e Mon Sep 17 00:00:00 2001 From: Jacob Gissinger Date: Thu, 15 Aug 2024 18:15:30 -0400 Subject: [PATCH 325/499] bond/react: change where to reset mol IDs needs to happen after topology changes communicated --- src/REACTION/fix_bond_react.cpp | 14 ++++++++++---- src/REACTION/fix_bond_react.h | 1 + 2 files changed, 11 insertions(+), 4 deletions(-) diff --git a/src/REACTION/fix_bond_react.cpp b/src/REACTION/fix_bond_react.cpp index 8c241355fd..f2968a2001 100644 --- a/src/REACTION/fix_bond_react.cpp +++ b/src/REACTION/fix_bond_react.cpp @@ -716,6 +716,7 @@ int FixBondReact::setmask() int mask = 0; mask |= POST_INTEGRATE; mask |= POST_INTEGRATE_RESPA; + mask |= POST_FORCE; return mask; } @@ -3620,10 +3621,6 @@ void FixBondReact::update_everything() atom->natoms -= ndel; // done deleting atoms - - // reset mol ids - if (reset_mol_ids_flag) reset_mol_ids->reset(); - // something to think about: this could done much more concisely if // all atom-level info (bond,angles, etc...) were kinda inherited from a common data struct --JG @@ -4071,6 +4068,8 @@ void FixBondReact::CreateAtoms(char *line, int myrxn) readline(line); rv = sscanf(line,"%d",&tmp); if (rv != 1) error->one(FLERR, "CreateIDs section is incorrectly formatted"); + if (tmp > twomol->natoms) + error->one(FLERR,"Fix bond/react: Invalid atom ID in CreateIDs section of map file"); create_atoms[tmp-1][myrxn] = 1; } if (twomol->xflag == 0) @@ -4331,6 +4330,13 @@ void FixBondReact::post_integrate_respa(int ilevel, int /*iloop*/) /* ---------------------------------------------------------------------- */ +void FixBondReact::post_force(int /*vflag*/) +{ + if (reset_mol_ids_flag) reset_mol_ids->reset(); +} + +/* ---------------------------------------------------------------------- */ + int FixBondReact::pack_forward_comm(int n, int *list, double *buf, int /*pbc_flag*/, int * /*pbc*/) { diff --git a/src/REACTION/fix_bond_react.h b/src/REACTION/fix_bond_react.h index 8c9fc9dce4..d79588c6dd 100644 --- a/src/REACTION/fix_bond_react.h +++ b/src/REACTION/fix_bond_react.h @@ -46,6 +46,7 @@ class FixBondReact : public Fix { void init_list(int, class NeighList *) override; void post_integrate() override; void post_integrate_respa(int, int) override; + void post_force(int) override; int pack_forward_comm(int, int *, double *, int, int *) override; void unpack_forward_comm(int, int, double *) override; From c68ea4fe1e8c409daf26d8b99c2359cea0e8dbfa Mon Sep 17 00:00:00 2001 From: Jacob Gissinger Date: Thu, 15 Aug 2024 19:09:16 -0400 Subject: [PATCH 326/499] better place for error check --- src/REACTION/fix_bond_react.cpp | 9 +++++---- 1 file changed, 5 insertions(+), 4 deletions(-) diff --git a/src/REACTION/fix_bond_react.cpp b/src/REACTION/fix_bond_react.cpp index f2968a2001..ab9f734a8d 100644 --- a/src/REACTION/fix_bond_react.cpp +++ b/src/REACTION/fix_bond_react.cpp @@ -486,10 +486,6 @@ FixBondReact::FixBondReact(LAMMPS *lmp, int narg, char **arg) : get_molxspecials(); read_map_file(i); fclose(fp); - if (ncreate == 0 && onemol->natoms != twomol->natoms) - error->all(FLERR,"Fix bond/react: Reaction templates must contain the same number of atoms"); - else if (ncreate > 0 && onemol->natoms + ncreate != twomol->natoms) - error->all(FLERR,"Fix bond/react: Incorrect number of created atoms"); iatomtype[i] = onemol->type[ibonding[i]-1]; jatomtype[i] = onemol->type[jbonding[i]-1]; find_landlocked_atoms(i); @@ -3967,6 +3963,11 @@ void FixBondReact::read_map_file(int myrxn) } else break; } + if (ncreate == 0 && onemol->natoms != twomol->natoms) + error->all(FLERR,"Fix bond/react: Reaction templates must contain the same number of atoms"); + else if (ncreate > 0 && onemol->natoms + ncreate != twomol->natoms) + error->all(FLERR,"Fix bond/react: Incorrect number of created atoms"); + // grab keyword and skip next line parse_keyword(0,line,keyword); From dca156eacc9b71aaed8a6d2ffef0ad21fbcaa0f9 Mon Sep 17 00:00:00 2001 From: jtclemm Date: Thu, 15 Aug 2024 17:12:39 -0600 Subject: [PATCH 327/499] Edits to devleoper doc files 2 --- doc/src/Developer_notes.rst | 33 ++++++++++++++++---------------- doc/src/Developer_plugins.rst | 4 ++-- doc/src/Developer_unittest.rst | 29 ++++++++++++++-------------- doc/src/Developer_updating.rst | 19 +++++++++--------- doc/src/Developer_utils.rst | 2 +- doc/src/Developer_write_fix.rst | 19 +++++++++--------- doc/src/Developer_write_pair.rst | 19 +++++++++--------- src/atom.cpp | 8 ++++---- src/input.cpp | 6 +++--- src/lammps.cpp | 2 +- src/my_page.cpp | 6 +++--- src/my_page.h | 2 +- src/my_pool_chunk.cpp | 2 +- src/platform.h | 18 ++++++++--------- src/potential_file_reader.cpp | 4 ++-- src/text_file_reader.cpp | 4 ++-- src/utils.h | 8 ++++---- 17 files changed, 92 insertions(+), 93 deletions(-) diff --git a/doc/src/Developer_notes.rst b/doc/src/Developer_notes.rst index 9f950dda8a..af26b4b913 100644 --- a/doc/src/Developer_notes.rst +++ b/doc/src/Developer_notes.rst @@ -20,7 +20,7 @@ Available topics are: Reading and parsing of text and text files ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ -It is frequently required for a class in LAMMPS to read in additional +Classes in LAMMPS frequently need to read in additional data from a file, e.g. potential parameters from a potential file for manybody potentials. LAMMPS provides several custom classes and convenience functions to simplify the process. They offer the @@ -128,9 +128,8 @@ that determines the kind of neighbor list requested. The default value used here asks for a perpetual "half" neighbor list. Non-default values of the second argument need to be used to adjust a -neighbor list request to the specific needs of a style an additional -request flag is needed. The :doc:`tersoff ` pair style, -for example, needs a "full" neighbor list: +neighbor list request to the specific needs of a style. The :doc:`tersoff +` pair style, for example, needs a "full" neighbor list: .. code-block:: c++ @@ -141,8 +140,8 @@ for example, needs a "full" neighbor list: } When a pair style supports r-RESPA time integration with different cutoff regions, -the request flag may depend on the corresponding r-RESPA settings. Here an example -from pair style lj/cut: +the request flag may depend on the corresponding r-RESPA settings. Here is an +example from pair style lj/cut: .. code-block:: c++ @@ -160,7 +159,7 @@ from pair style lj/cut: } Granular pair styles need neighbor lists based on particle sizes and not cutoff -and also may require to have the list of previous neighbors available ("history"). +and also may need to store data across timesteps ("history"). For example with: .. code-block:: c++ @@ -169,7 +168,7 @@ For example with: else neighbor->add_request(this, NeighConst::REQ_SIZE); In case a class would need to make multiple neighbor list requests with different -settings each request can set an id which is then used in the corresponding +settings, each request can set an id which is then used in the corresponding ``init_list()`` function to assign it to the suitable pointer variable. This is done for example by the :doc:`pair style meam `: @@ -279,8 +278,8 @@ And here is how the code operates: * The :doc:`thermo_style custom ` command defines *ecouple* and *econserve* keywords. * These keywords sum the energy contributions from all the - *ecouple_flag* = 1 fixes by invoking the energy_couple() method in - the Modify class, which calls the compute_scalar() method of each + *ecouple_flag* = 1 fixes by invoking the *energy_couple()* method in + the Modify class, which calls the *compute_scalar()* method of each fix in the list. ------------------ @@ -320,19 +319,19 @@ The fix must also do the following: The ev_init() and ev_tally() methods also account for global and peratom virial contributions. Thus you do not need to invoke the - v_init() and v_tally() methods, if the fix also calculates peratom + v_init() and v_tally() methods if the fix also calculates peratom energies. The fix must also specify whether (by default) to include or exclude these contributions to the global/peratom energy/virial of the system. -For the fix to include the contributions, set either of both of these +For the fix to include the contributions, set either or both of these variables in the constructor: * *thermo_energy* = 1, for global and peratom energy * *thermo_virial* = 1, for global and peratom virial Note that these variables are zeroed in fix.cpp. Thus if you don't -set the variables, the contributions will be excluded (by default) +set the variables, the contributions will be excluded (by default). However, the user has ultimate control over whether to include or exclude the contributions of the fix via the :doc:`fix modify @@ -406,9 +405,11 @@ processor owns, within the global grid: .. parsed-literal:: - nxlo_in,nxhi_in,nylo_in,nyhi_in,nzlo_in,nzhi_in = 3d decomposition brick - nxlo_fft,nxhi_fft,nylo_fft,nyhi_fft,nzlo_fft,nzhi_fft = FFT decomposition brick - nxlo_out,nxhi_out,nylo_out,nyhi_out,nzlo_out,nzhi_out = 3d decomposition brick + ghost cells + nFOO_in = 3d decomposition brick + nFOO_fft = FFT decomposition brick + nFOO_out = 3d decomposition brick + ghost cells + +where ``FOO`` corresponds to ``xlo, xhi, ylo, yhi, zlo,`` or ``zhi``. The ``in`` and ``fft`` indices are from 0 to N-1 inclusive in each dimension, where N is the grid size. diff --git a/doc/src/Developer_plugins.rst b/doc/src/Developer_plugins.rst index dd5431507e..d00982dc63 100644 --- a/doc/src/Developer_plugins.rst +++ b/doc/src/Developer_plugins.rst @@ -135,7 +135,7 @@ unique inside the entire LAMMPS executable. Fix style example ^^^^^^^^^^^^^^^^^ -If the factory function would be for a fix or compute, which take three +If the factory function is for a fix or compute, which take three arguments (a pointer to the LAMMPS class, the number of arguments and the list of argument strings), then the pointer type is ``lammpsplugin_factory2`` and it must be assigned to the *creator.v2* member of the plugin struct. @@ -271,7 +271,7 @@ Plugins need to be compiled with the same compilers and libraries as the LAMMPS executable and library. Otherwise the plugin will likely not load due to mismatches in the function signatures (LAMMPS is C++ so scope, type, and number of arguments are encoded into the symbol names -and thus differences in them will lead to failed plugin load commands. +and thus differences in them will lead to failed plugin load commands). Compilation of the plugin can be managed via both, CMake or traditional GNU makefiles. Some examples that can be used as a template are in the ``examples/plugins`` folder. The CMake script code has some small diff --git a/doc/src/Developer_unittest.rst b/doc/src/Developer_unittest.rst index b48c3b4e17..96144b087d 100644 --- a/doc/src/Developer_unittest.rst +++ b/doc/src/Developer_unittest.rst @@ -227,12 +227,12 @@ Tests for the C-style library interface ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ Tests for validating the LAMMPS C-style library interface are in the -``unittest/c-library`` folder. They are implemented in either way used -for utility functions and for LAMMPS commands, but use the functions +``unittest/c-library`` folder. They are implemented either to be used +for utility functions or for LAMMPS commands, but use the functions implemented in the ``src/library.cpp`` file as much as possible. There may be some overlap with other tests, but only in as much as is required to test the C-style library API. The tests are distributed over -multiple test programs which tries to match the grouping of the +multiple test programs which try to match the grouping of the functions in the source code and :ref:`in the manual `. This group of tests also includes tests invoking LAMMPS in parallel @@ -258,7 +258,7 @@ Tests for the Python module and package The ``unittest/python`` folder contains primarily tests for classes and functions in the LAMMPS python module but also for commands in the -PYTHON package. These tests are only enabled, if the necessary +PYTHON package. These tests are only enabled if the necessary prerequisites are detected or enabled during configuration and compilation of LAMMPS (shared library build enabled, Python interpreter found, Python development files found). @@ -272,7 +272,7 @@ Tests for the Fortran interface Tests for using the Fortran module are in the ``unittest/fortran`` folder. Since they are also using the GoogleTest library, they require -to also implement test wrappers in C++ that will call fortran functions +implementing test wrappers in C++ that will call fortran functions which provide a C function interface through ISO_C_BINDINGS that will in turn call the functions in the LAMMPS Fortran module. @@ -293,7 +293,7 @@ The ``unittest/formats`` folder contains test programs for reading and writing files like data files, restart files, potential files or dump files. This covers simple things like the file i/o convenience functions in the ``utils::`` namespace to complex tests of atom styles where creating and -deleting of atoms with different properties is tested in different ways +deleting atoms with different properties is tested in different ways and through script commands or reading and writing of data or restart files. Tests for styles computing or modifying forces @@ -411,7 +411,7 @@ With this scheme a large fraction of the code of any tested pair style will be executed and consistent results are required for different settings and between different accelerated pair style variants and the base class, as well as for computing individual pairs through the -``Pair::single()`` where supported. +``Pair::single()`` method where supported. The ``test_pair_style`` tester is used with 4 categories of test inputs: @@ -443,7 +443,7 @@ file for a style that is similar to one to be tested. The file name should follow the naming conventions described above and after copying the file, the first step is to replace the style names where needed. The coefficient values do not have to be meaningful, just in a reasonable range for the -given system. It does not matter if some forces are large, for as long as +given system. It does not matter if some forces are large, as long as they do not diverge. The template input files define a large number of index variables at the top @@ -535,7 +535,7 @@ The are by default no unit tests for newly added features (e.g. pair, fix, or compute styles) unless your pull request also includes tests for the added features. If you are modifying some features, you may see failures for existing tests, if your modifications have some unexpected side effects -or your changes render the existing text invalid. If you are adding an +or your changes render the existing test invalid. If you are adding an accelerated version of an existing style, then only tests for INTEL, KOKKOS (with OpenMP only), OPENMP, and OPT will be run automatically. Tests for the GPU package are time consuming and thus are only run @@ -543,7 +543,7 @@ Tests for the GPU package are time consuming and thus are only run to the pull request. After the test has started, it is often best to remove the label since every PR activity will re-trigger the test (that is a limitation of triggering a test with a label). Support for unit -tests with using KOKKOS with GPU acceleration is currently not supported. +tests when using KOKKOS with GPU acceleration is currently not supported. When you see a failed build on GitHub, click on ``Details`` to be taken to the corresponding LAMMPS Jenkins CI web page. Click on the "Exit" @@ -589,11 +589,10 @@ While the epsilon (relative precision) for a single, `IEEE 754 compliant point operation is at about 2.2e-16, the achievable precision for the tests is lower due to most numbers being sums over intermediate results and the non-associativity of floating point math leading to larger -errors. In some cases specific properties of the tested style. As a -rule of thumb, the test epsilon can often be in the range 5.0e-14 to -1.0e-13. But for "noisy" force kernels, e.g. those a larger amount of -arithmetic operations involving `exp()`, `log()` or `sin()` functions, -and also due to the effect of compiler optimization or differences +errors. As a rule of thumb, the test epsilon can often be in the range +5.0e-14 to 1.0e-13. But for "noisy" force kernels, e.g. those a larger +amount of arithmetic operations involving `exp()`, `log()` or `sin()` +functions, and also due to the effect of compiler optimization or differences between compilers or platforms, epsilon may need to be further relaxed, sometimes epsilon can be relaxed to 1.0e-12. If interpolation or lookup tables are used, epsilon may need to be set to 1.0e-10 or even higher. diff --git a/doc/src/Developer_updating.rst b/doc/src/Developer_updating.rst index 83491ac095..f2aa60d6ae 100644 --- a/doc/src/Developer_updating.rst +++ b/doc/src/Developer_updating.rst @@ -52,10 +52,9 @@ Rename of pack/unpack_comm() to pack/unpack_forward_comm() .. versionchanged:: 8Aug2014 -In this change set the functions to pack data into communication buffers -and to unpack data from communication buffers for :doc:`forward -communications ` were renamed from ``pack_comm()`` -and ``unpack_comm()`` to ``pack_forward_comm()`` and +In this change set, the functions to pack/unpack data into communication buffers +for :doc:`forward communications ` were renamed from +``pack_comm()`` and ``unpack_comm()`` to ``pack_forward_comm()`` and ``unpack_forward_comm()``, respectively. Also the meaning of the return value of these functions was changed: rather than returning the number of items per atom stored in the buffer, now the total number of items @@ -109,7 +108,7 @@ Use ev_init() to initialize variables derived from eflag and vflag There are several variables that need to be initialized based on the values of the "eflag" and "vflag" variables and since sometimes there are new bits added and new variables need to be set to 1 or 0. -To make this consistent, across all styles, there is now an inline +To make this consistent across all styles, there is now an inline function ``ev_init(eflag, vflag)`` that makes those settings consistently and calls either ``ev_setup()`` or ``ev_unset()``. Example from a pair style: @@ -211,14 +210,14 @@ The :cpp:func:`utils::open_potential() calls to ``force->open_potential()`` and should be used to replace ``fopen()`` for opening potential files for reading. The custom function does three additional steps compared to ``fopen()``: 1) it will -try to parse the ``UNITS:`` and ``DATE:`` metadata will stop with an +try to parse the ``UNITS:`` and ``DATE:`` metadata and will stop with an error on a units mismatch and will print the date info, if present, in the log file; 2) for pair styles that support it, it will set up possible automatic unit conversions based on the embedded unit information and LAMMPS' current units setting; 3) it will not only try to open a potential file at the given path, but will also search in the folders listed in the ``LAMMPS_POTENTIALS`` environment variable. This -allows to keep potential files in a common location instead of having to +allows potential files to reside in a common location instead of having to copy them around for simulations. Old: @@ -306,7 +305,7 @@ Simplify customized error messages Aided by features of the bundled {fmt} library, error messages now can have a variable number of arguments and the string will be interpreted -as a {fmt} style format string so that custom error messages can be +as a {fmt} style format string so that error messages can be easily customized without having to use temporary buffers and ``sprintf()``. Example: @@ -332,7 +331,7 @@ Use of "override" instead of "virtual" .. versionchanged:: 17Feb2022 -Since LAMMPS requires C++11 we switched to use the "override" keyword +Since LAMMPS requires C++11, we switched to use the "override" keyword instead of "virtual" to indicate polymorphism in derived classes. This allows the C++ compiler to better detect inconsistencies when an override is intended or not. Please note that "override" has to be @@ -370,7 +369,7 @@ Simplified function names for forward and reverse communication .. versionchanged:: 24Mar2022 -Rather then using the function name to distinguish between the different +Rather than using the function name to distinguish between the different forward and reverse communication functions for styles, LAMMPS now uses the type of the "this" pointer argument. diff --git a/doc/src/Developer_utils.rst b/doc/src/Developer_utils.rst index 2923e5b29c..b7f62d5364 100644 --- a/doc/src/Developer_utils.rst +++ b/doc/src/Developer_utils.rst @@ -622,7 +622,7 @@ classes: of a dense, symmetric, real matrix. #. The "PEigenDense" class only calculates the principal eigenvalue - (ie. the largest or smallest eigenvalue), and its corresponding + (i.e. the largest or smallest eigenvalue), and its corresponding eigenvector. However it is much more efficient than "Jacobi" when applied to large matrices (larger than 13x13). PEigenDense also can understand complex-valued Hermitian matrices. diff --git a/doc/src/Developer_write_fix.rst b/doc/src/Developer_write_fix.rst index f8732f74e3..afa569b05d 100644 --- a/doc/src/Developer_write_fix.rst +++ b/doc/src/Developer_write_fix.rst @@ -74,8 +74,7 @@ The next method we need to implement is ``setmask()``: Here the we specify which methods of the fix should be called during :doc:`execution of a timestep `. The constant -``END_OF_STEP`` corresponds to the ``end_of_step()`` method. The most -important available methods that are called during a timestep. +``END_OF_STEP`` corresponds to the ``end_of_step()`` method. .. code-block:: c++ @@ -127,7 +126,7 @@ there is no need to inherit from it directly. The code above computes average velocity for all particles in the simulation. Yet you have one unused parameter in fix call from the script: ``group_name``. This parameter specifies the group of atoms -used in the fix. So we should compute average for all particles in the +used in the fix. So we should compute the average for all particles in the simulation only if ``group_name == "all"``, but it can be any group. The group membership information of an atom is contained in the *mask* property of an atom and the bit corresponding to a given group is @@ -142,7 +141,7 @@ stored in the groupbit variable which is defined in Fix base class: } Class Atom encapsulates atoms positions, velocities, forces, etc. Users -can access them using particle index. Note, that particle indexes are +can access them using the particle index. Note, that particle indexes are usually changed every few timesteps because of neighbor list rebuilds and spatial sorting (to improve cache efficiency). @@ -154,8 +153,8 @@ this situation there are several methods which should be implemented: - ``double memory_usage()``: return how much memory the fix uses (optional) - ``void grow_arrays(int)``: do reallocation of the per-particle arrays in your fix - ``void copy_arrays(int i, int j, int delflag)``: copy i-th per-particle - information to j-th. Used when atom sorting is performed. if delflag is set - and atom j owns a body, move the body information to atom i. + information to j-th particle position. Used when atom sorting is performed. + if delflag is set and atom j owns a body, move the body information to atom i. - ``void set_arrays(int i)``: sets i-th particle related information to zero Note, that if your class implements these methods, it must add calls of @@ -230,11 +229,11 @@ is just a bunch of template functions for allocating 1D and 2D arrays. So you need to add include ``memory.h`` to have access to them. Finally, if you need to write/read some global information used in -your fix to the restart file, you might do it by setting flag -``restart_global = 1`` in the constructor and implementing methods void -``write_restart(FILE *fp)`` and ``void restart(char *buf)``. +your fix to the restart file, you might do it by setting the flag +``restart_global = 1`` in the constructor and implementing methods +``void write_restart(FILE *fp)`` and ``void restart(char *buf)``. If, in addition, you want to write the per-atom property to restart -files additional settings and functions are needed: +files then these additional settings and functions are needed: - a fix flag indicating this needs to be set ``restart_peratom = 1;`` - ``atom->add_callback()`` and ``atom->delete_callback()`` must be called diff --git a/doc/src/Developer_write_pair.rst b/doc/src/Developer_write_pair.rst index c286b9e1dd..4a38010c37 100644 --- a/doc/src/Developer_write_pair.rst +++ b/doc/src/Developer_write_pair.rst @@ -371,9 +371,9 @@ but moving this to a separate function allows users to change global settings like the default cutoff without having to reissue all pair_coeff commands or re-read the ``Pair Coeffs`` sections from the data file. In the ``settings()`` function, also the arrays for storing -parameters, to define cutoffs, track with pairs of parameters have been -explicitly set are allocated and, if needed, initialized. In this case, -the memory allocation and initialization is moved to a function +parameters, to define cutoffs, track which pairs of parameters have been +explicitly set and allocated and, if needed, initialized. In this case, +the memory allocation and initialization are moved to a function ``allocate()``. .. code-block:: c++ @@ -588,11 +588,12 @@ loop atoms are also initialized. jnum = numneigh[i]; The inner loop (index *j*) processes the neighbor lists. The neighbor -list code encodes in the upper 2 bits whether a pair is a regular pair -of neighbor (= 0) or a pair of 1-2 (= 1), 1-3 (= 2), or 1-4 (= 3) -:doc:`"special" neighbor `. The ``sbmask()`` inline -function extracts those bits and converts them into a number. This -number is used to look up the corresponding scaling factor for the +list code encodes extra information using the upper 3 bits. The 2 highest +bits encode whether a pair is a regular pair of neighbor (= 0) or a pair +of 1-2 (= 1), 1-3 (= 2), or 1-4 (= 3) :doc:`"special" neighbor `. The next highest bit encodes whether the pair stores +data in :doc:`fix neigh/history special_lj`` array and stores it in the `factor_lj` variable. Due to the additional bits, the value of *j* would be out of range when accessing data from per-atom arrays, @@ -891,7 +892,7 @@ through *multiple* :doc:`pair_coeff commands `. Pair styles that require a single "pair_coeff \* \*" command line are not compatible with reading their parameters from data files. For pair styles like *born/gauss* that do support writing to data files, the potential -parameters will be read from the data file, if present and +parameters will be read from the data file, if present, and :doc:`pair_coeff commands ` may not be needed. The member variable ``writedata`` should be set to 1 in the constructor, diff --git a/src/atom.cpp b/src/atom.cpp index 9af945367b..249651259e 100644 --- a/src/atom.cpp +++ b/src/atom.cpp @@ -82,7 +82,7 @@ are updated by the AtomVec class as needed. /** Atom class constructor * - * This resets and initialized all kinds of settings, + * This resets and initializes all kinds of settings, * parameters, and pointer variables for per-atom arrays. * This also initializes the factory for creating * instances of classes derived from the AtomVec base @@ -2831,7 +2831,7 @@ This will remove a property that was requested, e.g. by the :doc:`fix property/atom ` command. It frees the allocated memory and sets the pointer to ``nullptr`` for the entry in the list so it can be reused. The lists of these pointers are never -compacted or shrink, so that indices to name mappings remain valid. +compacted or shrunk, so that indices to name mappings remain valid. \endverbatim * \param index Index of property in the respective list of properties * \param flag Data type of property: 0 for int, 1 for double @@ -2991,11 +2991,11 @@ length of the data area, and a short description. - single double value defined by fix property/atom vector name * - i2_name - int - - n + - N - N integer values defined by fix property/atom array name * - d2_name - double - - n + - N - N double values defined by fix property/atom array name *See also* diff --git a/src/input.cpp b/src/input.cpp index c3409f13ff..38c38ca2ee 100644 --- a/src/input.cpp +++ b/src/input.cpp @@ -78,7 +78,7 @@ template static Command *command_creator(LAMMPS *lmp) The Input class contains methods for reading, pre-processing and parsing LAMMPS commands and input files and will dispatch commands -to the respective class instances or contains the code to execute +to the respective class instances or contain the code to execute the commands directly. It also contains the instance of the Variable class which performs computations and text substitutions. @@ -320,8 +320,8 @@ void Input::file() * \verbatim embed:rst -This function opens the file at the path *filename*, put the current -file pointer stored in *infile* on a stack and instead assign *infile* +This function opens the file at the path *filename*, puts the current +file pointer stored in *infile* on a stack and instead assigns *infile* with the newly opened file pointer. Then it will call the :cpp:func:`Input::file() ` function to read, parse and execute the contents of that file. When the end of the file diff --git a/src/lammps.cpp b/src/lammps.cpp index d3b01dd328..47540cc66c 100644 --- a/src/lammps.cpp +++ b/src/lammps.cpp @@ -1171,7 +1171,7 @@ bool LAMMPS::is_installed_pkg(const char *pkg) /** \brief Return name of package that a specific style belongs to * * This function checks the given name against all list of styles - * for all type of styles and if the name and the style match, it + * for all types of styles and if the name and the style match, it * returns which package this style belongs to. * * \param style Type of style (e.g. atom, pair, fix, etc.) diff --git a/src/my_page.cpp b/src/my_page.cpp index 94412aee0b..88bc522f29 100644 --- a/src/my_page.cpp +++ b/src/my_page.cpp @@ -40,7 +40,7 @@ using namespace LAMMPS_NS; * chunks of size *maxchunk*. The combination of these two * parameters determines how much memory is wasted by either switching * to the next page too soon or allocating too large pages that never - * get properly used. It is an error, if a requested chunk is larger + * get properly used. An error is issued if a requested chunk is larger * than *maxchunk*. The *pagedelta* parameter determines how many * pages are allocated in one go. In combination with the *pagesize* * setting, this determines how often blocks of memory get allocated @@ -48,7 +48,7 @@ using namespace LAMMPS_NS; * * \note * This is a template class with explicit instantiation. If the class - * is used with a new data type a new explicit instantiation may need to + * is used with a new data type, a new explicit instantiation may need to * be added at the end of the file ``src/my_page.cpp`` to avoid symbol * lookup errors. */ @@ -101,7 +101,7 @@ template int MyPage::init(int user_maxchunk, int user_pagesize, int * * This will allocate more pages as needed. * If the parameter *N* is larger than the *maxchunk* - * setting an error is flagged. + * setting, an error is flagged. * * \param n number of items for which storage is requested * \return memory location or null pointer, if error or allocation failed */ diff --git a/src/my_page.h b/src/my_page.h index 1f5c9ad797..d35658ef91 100644 --- a/src/my_page.h +++ b/src/my_page.h @@ -62,7 +62,7 @@ template class MyPage { /** Mark *N* items as used of the chunk reserved with a preceding call to vget(). * * This will advance the internal pointer inside the current memory page. - * It is not necessary to call this function for *N* = 0, that is the reserved + * It is not necessary to call this function for *N* = 0, implying the reserved * storage was not used. A following call to vget() will then reserve the * same location again. It is an error if *N* > *maxchunk*. * diff --git a/src/my_pool_chunk.cpp b/src/my_pool_chunk.cpp index b4f497cf31..23bd450afa 100644 --- a/src/my_pool_chunk.cpp +++ b/src/my_pool_chunk.cpp @@ -35,7 +35,7 @@ using namespace LAMMPS_NS; * * \note * This is a template class with explicit instantiation. If the class - * is used with a new data type a new explicit instantiation may need + * is used with a new data type, a new explicit instantiation may need * to be added at the end of the file ``src/my_pool_chunk.cpp`` to * avoid symbol lookup errors. */ diff --git a/src/platform.h b/src/platform.h index 4328f873dd..6cb2380b50 100644 --- a/src/platform.h +++ b/src/platform.h @@ -28,7 +28,7 @@ namespace platform { /*! Return the consumed CPU time for the current process in seconds * * This is a wrapper around the POSIX function getrusage() and its Windows equivalent. - * It is to be used in a similar fashion than MPI_Wtime(). Its resolution may be rather + * It is to be used in a similar fashion as MPI_Wtime(). Its resolution may be rather * low so it can only be trusted when observing processes consuming CPU time of at least * a few seconds. * @@ -38,7 +38,7 @@ namespace platform { /*! Return the wall clock state for the current process in seconds * - * This this clock is counting continuous time and is initialized during + * This clock is counting continuous time and is initialized during * load of the executable/library. Its absolute value must be considered * arbitrary and thus elapsed wall times are measured in taking differences. * It is therefore to be used in a similar fashion as MPI_Wtime() but @@ -154,7 +154,7 @@ namespace platform { * * Return a human-readable string describing the most recent error that * occurred when using one of the functions for dynamic loading objects - * the last call to this function. The string is empty, if there was no error. + * the last call to this function. If there was no error, the string is empty. * * \return string with error message or empty */ @@ -247,13 +247,13 @@ namespace platform { * This function will traverse the list of directories in the PATH * environment variable and look for the executable *cmd*. If the * file exists and is executable the full path is returned as string, - * otherwise and empty string is returned. + * otherwise an empty string is returned. * - * On Windows the *cmd* string must not include and extension as + * On Windows the *cmd* string must not include an extension as * this function will automatically append the extensions ".exe", * ".com" and ".bat" and look for those paths. On Windows also the - * current directory is checked (and first), while otherwise not unless - * "." exists in the PATH environment variable. + * current directory is checked (and first), but otherwise is not checked + * unless "." exists in the PATH environment variable. * * Because of the nature of the check, this will not detect shell functions * built-in command or aliases. @@ -274,7 +274,7 @@ namespace platform { * * Unlike the the ``mkdir()`` or ``_mkdir()`` functions of the * C library, this function will also try to create non-existing sub-directories - * in case they don't exist, and thus behave like the ``mkdir -p`` command rather + * in case they don't exist, and thus behaves like the ``mkdir -p`` command rather * than plain ``mkdir`` or ``md`. * * \param path directory path @@ -286,7 +286,7 @@ namespace platform { * * Unlike the the ``rmdir()`` or ``_rmdir()`` functions of the * C library, this function will check for the contents of the - * folder and recurse into any sub-folders, if necessary and + * folder and recurse into any sub-folders, if necessary, and * delete all contained folders and their contents before * deleting the folder *path*. * diff --git a/src/potential_file_reader.cpp b/src/potential_file_reader.cpp index 9c73e30f17..2a93a4a524 100644 --- a/src/potential_file_reader.cpp +++ b/src/potential_file_reader.cpp @@ -134,7 +134,7 @@ char *PotentialFileReader::next_line(int nparams) * * This reads lines from the file using the next_line() function, * and splits them into floating-point numbers using the - * ValueTokenizer class and stores the number is the provided list. + * ValueTokenizer class and stores the number in the provided list. * * \param list Pointer to array with suitable storage for *n* doubles * \param n Number of doubles to be read */ @@ -154,7 +154,7 @@ void PotentialFileReader::next_dvector(double *list, int n) * * This reads lines from the file using the next_line() function, * and splits them into floating-point numbers using the - * ValueTokenizer class and stores the number is the provided list. + * ValueTokenizer class and stores the number in the provided list. * * \param nparams Number of words to be read * \param separators String with list of separators. diff --git a/src/text_file_reader.cpp b/src/text_file_reader.cpp index df928dcc1c..3cff7880a9 100644 --- a/src/text_file_reader.cpp +++ b/src/text_file_reader.cpp @@ -177,7 +177,7 @@ char *TextFileReader::next_line(int nparams) * * This reads lines from the file using the next_line() function, * and splits them into floating-point numbers using the - * ValueTokenizer class and stores the number is the provided list. + * ValueTokenizer class and stores the number in the provided list. * * \param list Pointer to array with suitable storage for *n* doubles * \param n Number of doubles to be read */ @@ -206,7 +206,7 @@ void TextFileReader::next_dvector(double *list, int n) * * This reads lines from the file using the next_line() function, * and splits them into floating-point numbers using the - * ValueTokenizer class and stores the number is the provided list. + * ValueTokenizer class and stores the number in the provided list. * * \param nparams Number of words to be read * \param separators String with list of separators. diff --git a/src/utils.h b/src/utils.h index 3b85824a68..4ba5f0abe2 100644 --- a/src/utils.h +++ b/src/utils.h @@ -87,7 +87,7 @@ namespace utils { /*! Return text redirecting the user to a specific paragraph in the manual * - * The LAMMPS manual contains detailed detailed explanations for errors and + * The LAMMPS manual contains detailed explanations for errors and * warnings where a simple error message may not be sufficient. These can * be reached through URLs with a numeric code. This function creates the * corresponding text to be included into the error message that redirects @@ -391,7 +391,7 @@ This functions adds the following case to :cpp:func:`utils::bounds() containing the 3 sub-strings */ From 732be489a330d5872bde1c0f08edac09b17bdd7e Mon Sep 17 00:00:00 2001 From: Jacob Gissinger Date: Thu, 15 Aug 2024 19:48:17 -0400 Subject: [PATCH 328/499] another error check --- src/REACTION/fix_bond_react.cpp | 7 +++++++ 1 file changed, 7 insertions(+) diff --git a/src/REACTION/fix_bond_react.cpp b/src/REACTION/fix_bond_react.cpp index ab9f734a8d..bd8b3459e2 100644 --- a/src/REACTION/fix_bond_react.cpp +++ b/src/REACTION/fix_bond_react.cpp @@ -4010,6 +4010,13 @@ void FixBondReact::read_map_file(int myrxn) } + // error check + for (int i = 0; i < onemol->natoms; i++) { + int my_equiv = reverse_equiv[i][1][myrxn]; + if (create_atoms[my_equiv-1][myrxn] == 1) + error->all(FLERR,"Fix bond/react: Created atoms cannot also be listed in Equivalences section\n"); + } + // error check if (bondflag == 0 || equivflag == 0) error->all(FLERR,"Fix bond/react: Map file missing InitiatorIDs or Equivalences section\n"); From 5a96d537de0fed4ed0c3ae22111e4390649355a8 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 15 Aug 2024 22:52:42 -0400 Subject: [PATCH 329/499] final set of bibliography updates --- doc/src/Bibliography.rst | 224 ++++++++++++++++++++++++--- doc/src/Howto_moltemplate.rst | 3 +- doc/src/create_atoms.rst | 3 +- doc/src/fix_dpd_energy.rst | 10 +- doc/src/fix_shardlow.rst | 48 +++--- doc/src/pair_dpd_fdt.rst | 5 +- doc/src/pair_kolmogorov_crespi_z.rst | 3 +- doc/src/pair_spin_dmi.rst | 6 +- 8 files changed, 228 insertions(+), 74 deletions(-) diff --git a/doc/src/Bibliography.rst b/doc/src/Bibliography.rst index cf64eb46b9..75082eb37c 100644 --- a/doc/src/Bibliography.rst +++ b/doc/src/Bibliography.rst @@ -721,17 +721,14 @@ Bibliography **(Lamoureux)** Lamoureux and Roux, J Chem Phys, 119, 3025-3039 (2003). -**(Larentzos)** - J.P. Larentzos, J.K. Brennan, J.D. Moore, and W.D. Mattson, "LAMMPS Implementation of Constant Energy Dissipative Particle Dynamics (DPD-E)", ARL-TR-6863, U.S. Army Research - **(Landsgesell)** J. Landsgesell, P. Hebbeker, O. Rud, R. Lunkad, P. Kosovan, and C. Holm, Macromolecules 53, 3007-3020 (2020). **(Larentzos1)** - J.P. Larentzos, J.K. Brennan, J.D. Moore, M. Lisal and W.D. Mattson, "Parallel Implementation of Isothermal and Isoenergetic Dissipative Particle Dynamics Using Shardlow-Like Splitting + J.P. Larentzos, J.K. Brennan, J.D. Moore, M. Lisal and W.D. Mattson, Comput. Phys. Commun., 185, 1987-1998 (2014). **(Larentzos2)** - J.P. Larentzos, J.K. Brennan, J.D. Moore, and W.D. Mattson, "LAMMPS Implementation of Constant Energy Dissipative Particle Dynamics (DPD-E)", ARL-TR-6863, U.S. Army Research + J.P. Larentzos, J.K. Brennan, J.D. Moore, and W.D. Mattson, ARL-TR-6863, U.S. Army Research Laboratory, Aberdeen Proving Ground, MD (2014). **(Larsen)** Larsen, Schmidt, Schiotz, Modelling Simul Mater Sci Eng, 24, 055007 (2016). @@ -782,7 +779,7 @@ Bibliography Liang, Phillpot, Sinnott Phys. Rev. B79 245110, (2009), Erratum: Phys. Rev. B85 199903(E), (2012) **(Lisal)** - M.\ Lisal, J.K. Brennan, J. Bonet Avalos, "Dissipative particle dynamics at isothermal, isobaric, isoenergetic, and isoenthalpic conditions using Shardlow-like splitting algorithms.", + M.\ Lisal, J.K. Brennan, J. Bonet Avalos, J. Chem. Phys., 135, 204105 (2011). **(Liu1)** L.\ Liu, Y. Liu, S. V. Zybin, H. Sun and W. A. Goddard, Journal of Physical Chemistry A, 115, 11016-11022 (2011). @@ -799,6 +796,15 @@ Bibliography **(Luding, 2008)** Luding, S. (2008). Cohesive, frictional powders: contact models for tension. Granular matter, 10(4), 235. +**(Lysogorskiy)** + Lysogorskiy, van der Oord, Bochkarev, Menon, Rinaldi, Hammerschmidt, Mrovec, Thompson, Csanyi, Ortner, Drautz, npj Comp Mat, 7, 97 (2021). + +**(Lysogorskiy21)** + Lysogorskiy, van der Oord, Bochkarev, Menon, Rinaldi, Hammerschmidt, Mrovec, Thompson, Csanyi, Ortner, Drautz, npj Comp Mat, 7, 97 (2021). + +**(Lysogorskiy23)** + Lysogorskiy, Bochkarev, Mrovec, Drautz, Phys Rev Mater, 7, 043801 (2023) / arXiv:2212.08716 (2022). + **(Maaravi)** T.\ Maaravi et al, J. Phys. Chem. C 121, 22826-22835 (2017). @@ -817,12 +823,18 @@ Bibliography **(Maginn)** Kelkar, Rafferty, Maginn, Siepmann, Fluid Phase Equilibria, 260, 218-231 (2007). +**(Mahoney)** + Mahoney, Jorgensen, J Chem Phys 112, 8910 (2000) + **(Malolepsza)** Malolepsza, Secor, Keyes, J Phys Chem B 119 (42), 13379-13384 (2015). **(Mandadapu)** Mandadapu, KK; Templeton, JA; Lee, JW, "Polarization as a field variable from molecular dynamics simulations." Journal of Chemical Physics (2013), 139:054115. Please refer to the standard finite element (FE) texts, e.g. T.J.R Hughes " The finite element method ", Dover 2003, for the basics of FE simulation. +**(Mandelli_1)** + D. Mandelli, W. Ouyang, M. Urbakh, and O. Hod, ACS Nano 13(7), 7603-7609 (2019). + **(Maras)** Maras, Trushin, Stukowski, Ala-Nissila, Jonsson, Comp Phys Comm, 205, 13-21 (2016). @@ -838,6 +850,9 @@ Bibliography **(Martyna1994)** Martyna, Tobias and Klein, J Chem Phys, 101, 4177 (1994). +**(Martyna2)** + G. Martyna, A. Hughes, M. Tuckerman, J. Chem. Phys. 110, 3275 (1999). + **(Mason)** J.\ K. Mason, Acta Cryst A65, 259 (2009). @@ -877,6 +892,9 @@ Bibliography **(Mie)** G.\ Mie, Ann Phys, 316, 657 (1903). +**(Milano)** + G. Milano, S. Goudeau, F. Mueller-Plathe, J. Polym. Sci. B Polym. Phys. 43, 871 (2005). + **(Miller1)** T.\ F. Miller III, M. Eleftheriou, P. Pattnaik, A. Ndirango, G. J. Martyna, J. Chem. Phys., 116, 8649-8659 (2002). @@ -907,12 +925,18 @@ Bibliography **(Mitchell2011a)** Mitchell. A Nonlocal, Ordinary, State-Based Plasticity Model for Peridynamics. Sandia National Lab Report, 3166:1-34 (2011). +**(Miyazaki)** + Miyazaki, Okazaki, Shinoda, J Chem Theory Comput, 16, 782-793 (2020). + **(Mniszewski)** S.\ M. Mniszewski, M. J. Cawkwell, M. E. Wall, J. Mohd-Yusof, N. Bock, T. C. Germann, and A. M. N. Niklasson, J. Chem. Theory Comput., 11, 4644 (2015). **(Monaghan)** Monaghan and Gingold, Journal of Computational Physics, 52, 374-389 (1983). +**(Monti)** + Monti, Clemmer, Srivastava, Silbert, Grest, and Lechman, Phys. Rev. E, (2022). + **(Moore)** Moore, J Chem Phys, 144, 104501 (2016). @@ -932,7 +956,7 @@ Bibliography Morris, Fox, Zhu, J Comp Physics, 136, 214-226 (1997). **(Moustafa)** - Sabry G. Moustafa, Andrew J. Schultz, and David A. Kofke, *Very fast averaging of thermal properties of crystals by molecular simulation*, `Phys. Rev. E [92], 043303 (2015) `_ + Sabry G. Moustafa, Andrew J. Schultz, and David A. Kofke, `Phys. Rev. E [92], 043303 (2015) `_ **(Muller-Plathe1)** Muller-Plathe, J Chem Phys, 106, 6082 (1997). @@ -952,9 +976,6 @@ Bibliography **(Neelov)** Neelov, Holm, J Chem Phys 132, 234103 (2010) -**(Negre2016)** - C.\ F. A. Negre, S. M. Mniszewski, M. J. Cawkwell, N. Bock, M. E. Wall, and A. M. N. Niklasson, J. Chem. Theory Comp., 12, 3063 (2016). - **(Nelson)** Nelson, Halperin, Phys Rev B, 19, 2457 (1979). @@ -964,12 +985,24 @@ Bibliography **(Neyts)** E.\ C. Neyts and A. Bogaerts, Theor. Chem. Acc. 132, 1320 (2013). +**(Nguyen2023)** + Nguyen, Physical Review B, 107(14), 144103, (2023). + +**(Nguyen2024)** + Nguyen, Journal of Computational Physics, 113102, (2024). + +**(Nguyen and Rohskopf)** + Nguyen and Rohskopf, Journal of Computational Physics, 480, 112030, (2023). + +**(Nguyen and Sema)** + Nguyen and Sema, https://arxiv.org/abs/2405.00306, (2024). + +**(NguyenTD)** + Nguyen, Li, Bagchi, Solis, Olvera de la Cruz, Comput Phys Commun 241, 80-19 (2019) + **(Nicholson and Rutledge)** Nicholson and Rutledge, J Chem Phys, 145, 244903 (2016). -**(Nicklas)** - The spline-based MEAM+SW format was first devised and used to develop potentials for bcc transition metals by Jeremy Nicklas, Michael Fellinger, - **(Niklasson2002)** A.\ M. N. Niklasson, Phys. Rev. B, 66, 155115 (2002). @@ -982,6 +1015,9 @@ Bibliography **(Niklasson2017)** A.\ M. N. Niklasson, J. Chem. Phys., 147, 054103 (2017). +**(Nitol)** + Nitol, Dickel, and Barrett, Computational Materials Science 188 (2021): 110207. + **(Noid)** Noid, Chu, Ayton, Krishna, Izvekov, Voth, Das, Andersen, J Chem Phys 128, 134105 (2008). @@ -1003,6 +1039,9 @@ Bibliography **(O'Connor)** O'Connor et al., J. Chem. Phys. 142, 024903 (2015). +**(O'Hearn)** + O'Hearn, Alperen, Aktulga, SIAM J. Sci. Comput., 42(1), C1--C22 (2020). + **(Okabe)** T.\ Okabe, M. Kawata, Y. Okamoto, M. Masuhiro, Chem. Phys. Lett., 335, 435-439 (2001). @@ -1012,6 +1051,8 @@ Bibliography **(Omelyan)** Omelyan, Mryglod, and Folk. Phys. Rev. Lett. 86(5), 898. (2001). +**(OPLS-AA96)** Jorgensen, Maxwell, Tirado-Rives, J Am Chem Soc, 118(45), 11225-11236 (1996). + **(Oppelstrup)** Oppelstrup, unpublished, 2015. Oppelstrup and Moriarty, to be published. @@ -1033,14 +1074,17 @@ Bibliography **(Ouyang2)** W.\ Ouyang et al., J. Chem. Theory Comput. 16(1), 666-676 (2020). -**(PASS)** - PASS webpage: https://www.sdu.dk/en/DPASS +**(Ouyang_1)** + W. Ouyang et al., J. Chem. Theory Comput. 16(1), 666-676 (2020). -**(PLUMED)** - G.A. Tribello, M. Bonomi, D. Branduardi, C. Camilloni and G. Bussi, Comp. Phys. Comm 185, 604 (2014) +**(Ouyang6)** + W. Ouyang, O. Hod, and R. Guerra, J. Chem. Theory Comput. 17, 7215 (2021). -**(Pavlov)** -D Pavlov, V Galigerov, D Kolotinskii, V Nikolskiy, V Stegailov, International Journal of High Performance Computing Applications, 38, 34-49 (2024). +**(Ouyang7)** + W. Ouyang, et al., J. Chem. Theory Comput. 17, 7237 (2021). + +**(Palkar)** + Palkar V, Kuksenok O, J. Phys. Chem. B, 126 (1), 336-346, 2022 **(Paquay)** Paquay and Kusters, Biophys. J., 110, 6, (2016). preprint available at `arXiv:1411.3019 `_. @@ -1051,21 +1095,33 @@ D Pavlov, V Galigerov, D Kolotinskii, V Nikolskiy, V Stegailov, International Jo **(Parks)** Parks, Lehoucq, Plimpton, Silling, Comp Phys Comm, 179(11), 777-783 (2008). -**(Parrinello1981)** +**(Parrinello)** Parrinello and Rahman, J Appl Phys, 52, 7182 (1981). +**(PASS)** + PASS webpage: https://www.sdu.dk/en/DPASS + **(Paula Leite2016)** Paula Leite , Freitas, Azevedo, and de Koning, J Chem Phys, 126, 044509 (2016). **(Paula Leite2017)** Paula Leite, Santos-Florez, and de Koning, Phys Rev E, 96, 32115 (2017). +**(Pavlov1)** + D Pavlov, V Galigerov, D Kolotinskii, V Nikolskiy, V Stegailov, International Journal of High Performance Computing Applications, 38, 34-49 (2024). + +**(Pavlov2)** + Pavlov, Galigerov, Kolotinskii, Nikolskiy, Stegailov, "GPU-based Molecular Dynamics of Fluid Flows: Reaching for Turbulence", Int. J. High Perf. Comp. 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Bonomi, D. Branduardi, C. Camilloni and G. Bussi, Comp. Phys. Comm 185, 604 (2014) + **(Pollock)** Pollock and Glosli, Comp Phys Comm, 95, 93 (1996). +**(Ponder)** + Ponder, Wu, Ren, Pande, Chodera, Schnieders, Haque, Mobley, Lambrecht, DiStasio Jr, M. Head-Gordon, Clark, Johnson, T. Head-Gordon, J Phys Chem B, 114, 2549-2564 (2010). + +**(Popov1)** + A.M. Popov, I. V. Lebedeva, A. A. Knizhnik, Y. E. Lozovik and B. V. Potapkin, Chem. Phys. Lett. 536, 82-86 (2012). + **(Price1)** Price and Brooks, J Chem Phys, 121, 10096 (2004). @@ -1138,6 +1209,12 @@ D Pavlov, V Galigerov, D Kolotinskii, V Nikolskiy, V Stegailov, International Jo **(Rick)** S.\ W. Rick, S. J. Stuart, B. J. Berne, J Chem Phys 101, 16141 (1994). +**(Rick2)** + S. W. Rick, S. J. Stuart, B. J. Berne, J Chem Phys 101, 6141 + +**(Roberts)** + R. Roberts (2019) "Evenly Distributing Points in a Triangle." Extreme Learning. ``_ + **(Rohart)** Rohart and Thiaville, Physical Review B, 88(18), 184422. (2013). @@ -1174,9 +1251,18 @@ D Pavlov, V Galigerov, D Kolotinskii, V Nikolskiy, V Stegailov, International Jo **(Sadigh)** B Sadigh, P Erhart, A Stukowski, A Caro, E Martinez, and L Zepeda-Ruiz, Phys. Rev. B, 85, 184203 (2012). +**(Sadigh1)** + B. Sadigh, P. Erhart, A. Stukowski, A. Caro, E. Martinez, and L. Zepeda-Ruiz, Phys. Rev. B **85**, 184203 (2012) + +**(Sadigh2)** + B. Sadigh and P. Erhart, Phys. Rev. B **86**, 134204 (2012) + **(Safran)** Safran, Statistical Thermodynamics of Surfaces, Interfaces, And Membranes, Westview Press, ISBN: 978-0813340791 (2003). +**(Salanne)** + Salanne, Rotenberg, Jahn, Vuilleumier, Simon, Christian and Madden, Theor Chem Acc, 131, 1143 (2012). + **(Salerno)** Salerno, Bernstein, J Chem Theory Comput, --, ---- (2018). @@ -1186,9 +1272,18 @@ D Pavlov, V Galigerov, D Kolotinskii, V Nikolskiy, V Stegailov, International Jo **(Sanyal2)** Sanyal and Shell, Journal of Physical Chemistry B, 122 (21), 5678-5693. +**(Scalfi)** + Scalfi *et al.*, J. Chem. Phys., 153, 174704 (2020). + **(Schelling)** Patrick K. Schelling, Comp. Mat. Science, 44, 274 (2008). +**(Scherer1)** + C. Scherer and D. Andrienko, Phys. Chem. Chem. Phys. 20, 22387-22394 (2018). + +**(Scherer2)** + C. Scherer, R. Scheid, D. Andrienko, and T. Bereau, J. Chem. Theor. Comp. 16, 3194-3204 (2020). + **(Schlitter1)** Schlitter, Swegat, Mulders, "Distance-type reaction coordinates for modelling activated processes", J Molecular Modeling, 7, 171-177 (2001). @@ -1207,21 +1302,36 @@ D Pavlov, V Galigerov, D Kolotinskii, V Nikolskiy, V Stegailov, International Jo **(Schroeder)** Schroeder and Steinhauser, J Chem Phys, 133, 154511 (2010). +**(Seleson 2010)** + Seleson, Parks, Int J Mult Comp Eng 9(6), pp. 689-706, 2011. + **(Semaev)** Semaev, Cryptography and Lattices, 181 (2001). +**(Seo)** + Seo, Shinoda, J Chem Theory Comput, 15, 762-774 (2019). + **(Sheppard)** Sheppard, Terrell, Henkelman, J Chem Phys, 128, 134106 (2008). See ref 1 in this paper for original reference to Qmin in Jonsson, Mills, Jacobsen. +**(Shi)** + Shi, Xia, Zhang, Best, Wu, Ponder, Ren, J Chem Theory Comp, 9, 4046, 2013. + **(Shinoda)** Shinoda, DeVane, Klein, Mol Sim, 33, 27 (2007). **(Shinoda)** Shinoda, Shiga, and Mikami, Phys Rev B, 69, 134103 (2004). +**(Shire)** + Shire, Hanley and Stratford, Comp. Part. Mech., (2020). + **(Sides)** Sides, Grest, Stevens, Plimpton, J Polymer Science B, 42, 199-208 (2004). +**(Siepmann)** + Siepmann and Sprik, J. Chem. Phys. 102, 511 (1995). + **(Silbert)** Silbert, Ertas, Grest, Halsey, Levine, Plimpton, Phys Rev E, 64, p 051302 (2001). @@ -1231,12 +1341,21 @@ D Pavlov, V Galigerov, D Kolotinskii, V Nikolskiy, V Stegailov, International Jo **(Silling 2000)** Silling, J Mech Phys Solids, 48, 175-209 (2000). +**(Silling 2005)** + Silling Askari, Computer and Structures, 83, 1526-1535 (2005). + **(Silling 2007)** Silling, Epton, Weckner, Xu, Askari, J Elasticity, 88, 151-184 (2007). **(Singh)** Singh and Warner, Acta Mater, 58, 5797-5805 (2010), +**(Singraber, Behler and Dellago 2019)** + Singraber, A.; Behler, J.; Dellago, C. J., Chem. Theory Comput. 2019, 15 (3), 1827-1840 + +**(Singraber et al 2019)** + Singraber, A.; Morawietz, T.; Behler, J.; Dellago, C., J. Chem. Theory Comput. 2019, 15 (5), 3075-3092. + **(Sirk1)** Sirk TW, Sliozberg YR, Brennan JK, Lisal M, Andzelm JW, J Chem Phys, 136 (13) 134903, 2012. @@ -1249,6 +1368,9 @@ D Pavlov, V Galigerov, D Kolotinskii, V Nikolskiy, V Stegailov, International Jo **(Snodin)** B.E. Snodin, F. Randisi, M. Mosayebi, et al., J. Chem. Phys. 142, 234901 (2015). +**(Son)** + Son, McDaniel, Cui and Yethiraj, J Phys Chem Lett, 10, 7523 (2019). + **(Srivastava)** Zhigilei, Wei, Srivastava, Phys. Rev. B 71, 165417 (2005). @@ -1258,6 +1380,12 @@ D Pavlov, V Galigerov, D Kolotinskii, V Nikolskiy, V Stegailov, International Jo **(Steinhardt)** P.\ Steinhardt, D. Nelson, and M. Ronchetti, Phys. Rev. B 28, 784 (1983). +**(Steward)** + Stewart, Spearot, Modelling Simul. Mater. Sci. Eng. 21, 045003, (2013). + +**(Stewart2018)** + J.A. Stewart, et al. (2018) Journal of Applied Physics, 123(16), 165902. + **(Stiles)** Stiles , Hubbard, and Kayser, J Chem Phys, 77, 6189 (1982). @@ -1315,12 +1443,21 @@ D Pavlov, V Galigerov, D Kolotinskii, V Nikolskiy, V Stegailov, International Jo **(Tainter 2015)** Tainter, Shi, and Skinner, 11, 2268 (2015) +**(Tang and Toennies)** + J Chem Phys, 80, 3726 (1984). + +**(Tee)** + Tee and Searles, J. Chem. Phys. 156, 184101 (2022). + **(Templeton2010)** Templeton, JA; Jones, RE; Wagner, GJ, "Application of a field-based method to spatially varying thermal transport problems in molecular dynamics." Modelling and Simulation in Materials Science and Engineering (2010), 18:085007. **(Templeton2011)** Templeton, JA; Jones, RE; Lee, JW; Zimmerman, JA; Wong, BM, "A long-range electric field solver for molecular dynamics based on atomistic-to-continuum modeling." Journal of Chemical Theory and Computation (2011), 7:1736. +**(tenWolde)** + P.\ R. ten Wolde, M. J. Ruiz-Montero, D. Frenkel, J. Chem. Phys. 104, 9932 (1996). + **(Tersoff_1)** J.\ Tersoff, Phys Rev B, 37, 6991 (1988). @@ -1363,6 +1500,9 @@ D Pavlov, V Galigerov, D Kolotinskii, V Nikolskiy, V Stegailov, International Jo **(Tranchida)** Tranchida, Plimpton, Thibaudeau and Thompson, Journal of Computational Physics, 372, 406-425, (2018). +**(Tribello)** + G.A. Tribello, M. Bonomi, D. Branduardi, C. Camilloni and G. Bussi, Comp. Phys. Comm 185, 604 (2014) + **(Tsuji et al, 1992)** Tsuji, Y., Tanaka, T., & Ishida, T. (1992). Lagrangian numerical simulation of plug flow of cohesionless particles in a horizontal pipe. Powder technology, 71(3), @@ -1381,6 +1521,9 @@ D Pavlov, V Galigerov, D Kolotinskii, V Nikolskiy, V Stegailov, International Jo **(Tuckerman4)** Tuckerman, Mundy, Balasubramanian, Klein, J Chem Phys, 106, 5615 (1997). +**(Tyagi)** + Tyagi, Suzen, Sega, Barbosa, Kantorovich, Holm, J Chem Phys, 132, 154112 (2010) + **(Ulomek)** Ulomek, Brien, Foiles, Mohles, Modelling Simul. Mater. Sci. Eng. 23 (2015) 025007 @@ -1390,6 +1533,15 @@ D Pavlov, V Galigerov, D Kolotinskii, V Nikolskiy, V Stegailov, International Jo **(Valone)** Valone, Baskes, Martin, Phys. Rev. B, 73, 214209 (2006). +**(vanWijk)** + M. M. van Wijk, A. Schuring, M. I. Katsnelson, and A. Fasolino, Physical Review Letters, 113, 135504 (2014) + +**(Van Workum)** + K. Van Workum et al., J. Chem. Phys. 125 144506 (2006) + +**(Vargas and McCarthy 2001)** + Vargas, W.L. and McCarthy, J.J. (2001). + **(Varshalovich)** Varshalovich, Moskalev, Khersonskii, Quantum Theory of Angular Momentum, World Scientific, Singapore (1987). @@ -1402,6 +1554,9 @@ D Pavlov, V Galigerov, D Kolotinskii, V Nikolskiy, V Stegailov, International Jo **(Veld)** In 't Veld, Ismail, Grest, J Chem Phys, 127, 144711 (2007). +**(Verstraelen)** + Verstraelen, Ayers, Speybroeck, Waroquier, J. Chem. Phys. 138, 074108 (2013). + **(Volkov1)** Volkov and Zhigilei, J Phys Chem C, 114, 5513 (2010). @@ -1426,6 +1581,9 @@ D Pavlov, V Galigerov, D Kolotinskii, V Nikolskiy, V Stegailov, International Jo **(Wang et al, 2015)** Wang, Y., Alonso-Marroquin, F., & Guo, W. W. (2015). Rolling and sliding in 3-D discrete element models. Particuology, 23, 49-55. +**(Wang2020)** + X. Wang, S. Ramirez-Hinestrosa, J. Dobnikar, and D. Frenkel, Phys. Chem. Chem. Phys. 22, 10624 (2020). + **(Wang1)** J.\ Wang, H. S. Yu, P. A. Langston, F. Y. Fraige, Granular Matter, 13, 1 (2011). @@ -1465,6 +1623,9 @@ D Pavlov, V Galigerov, D Kolotinskii, V Nikolskiy, V Stegailov, International Jo **(Wicaksono2)** Wicaksono, figshare, https://doi.org/10.6084/m9.figshare.1488628.v1 (2015). +**(Winkler)** + Winkler, Wysocki, and Gompper, Soft Matter, 11, 6680 (2015). + **(Wirnsberger)** Wirnsberger, Frenkel, and Dellago, J Chem Phys, 143, 124104 (2015). @@ -1477,9 +1638,27 @@ D Pavlov, V Galigerov, D Kolotinskii, V Nikolskiy, V Stegailov, International Jo **(Wood)** Wood and Thompson, J Chem Phys, 148, 241721, (2018) +**(Xie23)** + Xie, S.R., Rupp, M. & Hennig, R.G. Ultra-fast interpretable machine-learning potentials. npj Comput Mater 9, 162 (2023). https://doi.org/10.1038/s41524-023-01092-7 + +**(Yade-DEM)** + V. Smilauer et al. (2021), Yade Documentation 3rd ed. + +**(Yanxon2020)** + Yanxon, Zagaceta, Tang, Matteson, Zhu, Mach. Learn.: Sci. Technol. 2, 027001 (2020). + **(Yeh)** Yeh and Berkowitz, J Chem Phys, 111, 3155 (1999). +**(Yuan2010a)** + Yuan, Huang, Li, Lykotrafitis, Zhang, Phys. Rev. E, 82, 011905(2010). + +**(Yuan2010b)** + Yuan, Huang, Zhang, Soft. Matter, 6, 4571(2010). + +**(Zagaceta2020)** + Zagaceta, Yanxon, Zhu, J Appl Phys, 128, 045113 (2020). + **(ZBL)** J.F. Ziegler, J.P. Biersack, U. Littmark, 'Stopping and Ranges of Ions in Matter' Vol 1, 1985, Pergamon Press. @@ -1552,8 +1731,3 @@ D Pavlov, V Galigerov, D Kolotinskii, V Nikolskiy, V Stegailov, International Jo **(electronic stopping)** Wikipedia - Electronic Stopping Power: https://en.wikipedia.org/wiki/Stopping_power_%28particle_radiation%29 -**(tenWolde)** - P.\ R. ten Wolde, M. J. Ruiz-Montero, D. Frenkel, J. Chem. Phys. 104, 9932 (1996). - -**(vanWijk)** - M.\ M. van Wijk, A. Schuring, M. I. Katsnelson, and A. Fasolino, Physical Review Letters, 113, 135504 (2014) diff --git a/doc/src/Howto_moltemplate.rst b/doc/src/Howto_moltemplate.rst index bb068a2e93..1b34169a4f 100644 --- a/doc/src/Howto_moltemplate.rst +++ b/doc/src/Howto_moltemplate.rst @@ -367,5 +367,4 @@ And execute the simulation with the following: .. _OPLSAA96: -**(OPLS-AA)** Jorgensen, Maxwell, Tirado-Rives, J Am Chem Soc, -118(45), 11225-11236 (1996). +**(OPLS-AA)** Jorgensen, Maxwell, Tirado-Rives, J Am Chem Soc, 118(45), 11225-11236 (1996). diff --git a/doc/src/create_atoms.rst b/doc/src/create_atoms.rst index 44f569548b..90581babbb 100644 --- a/doc/src/create_atoms.rst +++ b/doc/src/create_atoms.rst @@ -643,5 +643,4 @@ checked, *maxtry* = 10, and *units* = lattice. .. _Roberts2019: -**(Roberts)** R. Roberts (2019) "Evenly Distributing Points in a Triangle." Extreme Learning. -``_ +**(Roberts)** R. Roberts (2019) "Evenly Distributing Points in a Triangle." Extreme Learning. ``_ diff --git a/doc/src/fix_dpd_energy.rst b/doc/src/fix_dpd_energy.rst index ef5a5ed073..284d8c0116 100644 --- a/doc/src/fix_dpd_energy.rst +++ b/doc/src/fix_dpd_energy.rst @@ -83,14 +83,8 @@ none .. _Lisal1: -**(Lisal)** M. Lisal, J.K. Brennan, J. Bonet Avalos, "Dissipative -particle dynamics at isothermal, isobaric, isoenergetic, and -isoenthalpic conditions using Shardlow-like splitting algorithms.", -J. Chem. Phys., 135, 204105 (2011). +**(Lisal)** M. Lisal, J.K. Brennan, J. Bonet Avalos, J. Chem. Phys., 135, 204105 (2011). .. _Larentzos3: -**(Larentzos)** J.P. Larentzos, J.K. Brennan, J.D. Moore, and -W.D. Mattson, "LAMMPS Implementation of Constant Energy Dissipative -Particle Dynamics (DPD-E)", ARL-TR-6863, U.S. Army Research -Laboratory, Aberdeen Proving Ground, MD (2014). +**(Larentzos)** J.P. Larentzos, J.K. Brennan, J.D. Moore, and W.D. Mattson, ARL-TR-6863, U.S. Army Research Laboratory, Aberdeen Proving Ground, MD (2014). diff --git a/doc/src/fix_shardlow.rst b/doc/src/fix_shardlow.rst index bc2684af53..3cbb4ae441 100644 --- a/doc/src/fix_shardlow.rst +++ b/doc/src/fix_shardlow.rst @@ -29,25 +29,28 @@ Description Specifies that the Shardlow splitting algorithm (SSA) is to be used to integrate the DPD equations of motion. The SSA splits the integration into a stochastic and deterministic integration step. The fix -*shardlow* performs the stochastic integration step and must be used -in conjunction with a deterministic integrator (e.g. :doc:`fix nve ` or :doc:`fix nph `). The stochastic -integration of the dissipative and random forces is performed prior to -the deterministic integration of the conservative force. Further -details regarding the method are provided in :ref:`(Lisal) ` and +*shardlow* performs the stochastic integration step and must be used in +conjunction with a deterministic integrator (e.g. :doc:`fix nve +` or :doc:`fix nph `). The stochastic integration of +the dissipative and random forces is performed prior to the +deterministic integration of the conservative force. Further details +regarding the method are provided in :ref:`(Lisal) ` and :ref:`(Larentzos1) `. -The fix *shardlow* must be used with the :doc:`pair_style dpd/fdt ` or :doc:`pair_style dpd/fdt/energy ` command to properly initialize the -fluctuation-dissipation theorem parameter(s) sigma (and kappa, if -necessary). +The fix *shardlow* must be used with the :doc:`pair_style dpd/fdt +` or :doc:`pair_style dpd/fdt/energy ` command +to properly initialize the fluctuation-dissipation theorem parameter(s) +sigma (and kappa, if necessary). Note that numerous variants of DPD can be specified by choosing an -appropriate combination of the integrator and :doc:`pair_style dpd/fdt ` command. DPD under isothermal conditions can -be specified by using fix *shardlow*, fix *nve* and pair_style -*dpd/fdt*\ . DPD under isoenergetic conditions can be specified by -using fix *shardlow*, fix *nve* and pair_style *dpd/fdt/energy*\ . DPD -under isobaric conditions can be specified by using fix shardlow, fix -*nph* and pair_style *dpd/fdt*\ . DPD under isoenthalpic conditions can -be specified by using fix shardlow, fix *nph* and pair_style +appropriate combination of the integrator and :doc:`pair_style dpd/fdt +` command. DPD under isothermal conditions can be specified +by using fix *shardlow*, fix *nve* and pair_style *dpd/fdt*\ . DPD +under isoenergetic conditions can be specified by using fix *shardlow*, +fix *nve* and pair_style *dpd/fdt/energy*\ . DPD under isobaric +conditions can be specified by using fix shardlow, fix *nph* and +pair_style *dpd/fdt*\ . DPD under isoenthalpic conditions can be +specified by using fix shardlow, fix *nph* and pair_style *dpd/fdt/energy*\ . Examples of each DPD variant are provided in the examples/PACKAGES/dpd-react directory. @@ -88,21 +91,12 @@ none .. _Lisal: -**(Lisal)** M. Lisal, J.K. Brennan, J. Bonet Avalos, "Dissipative -particle dynamics as isothermal, isobaric, isoenergetic, and -isoenthalpic conditions using Shardlow-like splitting algorithms.", -J. Chem. Phys., 135, 204105 (2011). +**(Lisal)** M. Lisal, J.K. Brennan, J. Bonet Avalos, J. Chem. Phys., 135, 204105 (2011). .. _Larentzos1sh: -**(Larentzos1)** J.P. Larentzos, J.K. Brennan, J.D. Moore, M. Lisal and -W.D. Mattson, "Parallel Implementation of Isothermal and Isoenergetic -Dissipative Particle Dynamics Using Shardlow-Like Splitting -Algorithms", Comput. Phys. Commun., 185, 1987-1998 (2014). +**(Larentzos1)** J.P. Larentzos, J.K. Brennan, J.D. Moore, M. Lisal and W.D. Mattson, Comput. Phys. Commun., 185, 1987-1998 (2014). .. _Larentzos2sh: -**(Larentzos2)** J.P. Larentzos, J.K. Brennan, J.D. Moore, and -W.D. Mattson, "LAMMPS Implementation of Constant Energy Dissipative -Particle Dynamics (DPD-E)", ARL-TR-6863, U.S. Army Research -Laboratory, Aberdeen Proving Ground, MD (2014). +**(Larentzos2)** J.P. Larentzos, J.K. Brennan, J.D. Moore, and W.D. Mattson, ARL-TR-6863, U.S. Army Research Laboratory, Aberdeen Proving Ground, MD (2014). diff --git a/doc/src/pair_dpd_fdt.rst b/doc/src/pair_dpd_fdt.rst index efe7b3ed66..5d4d3ad1c0 100644 --- a/doc/src/pair_dpd_fdt.rst +++ b/doc/src/pair_dpd_fdt.rst @@ -183,7 +183,4 @@ none .. _Lisal3: -**(Lisal)** M. Lisal, J.K. Brennan, J. Bonet Avalos, "Dissipative -particle dynamics at isothermal, isobaric, isoenergetic, and -isoenthalpic conditions using Shardlow-like splitting algorithms.", -J. Chem. Phys., 135, 204105 (2011). +**(Lisal)** M. Lisal, J.K. Brennan, J. Bonet Avalos, J. Chem. Phys., 135, 204105 (2011). diff --git a/doc/src/pair_kolmogorov_crespi_z.rst b/doc/src/pair_kolmogorov_crespi_z.rst index 937d868b55..593a3896f4 100644 --- a/doc/src/pair_kolmogorov_crespi_z.rst +++ b/doc/src/pair_kolmogorov_crespi_z.rst @@ -86,5 +86,4 @@ none .. _vanWijk: -**(vanWijk)** M. M. van Wijk, A. Schuring, M. I. Katsnelson, and A. Fasolino, -Physical Review Letters, 113, 135504 (2014) +**(vanWijk)** M. M. van Wijk, A. Schuring, M. I. Katsnelson, and A. Fasolino, Physical Review Letters, 113, 135504 (2014) diff --git a/doc/src/pair_spin_dmi.rst b/doc/src/pair_spin_dmi.rst index 3d1498b769..282da39ff7 100644 --- a/doc/src/pair_spin_dmi.rst +++ b/doc/src/pair_spin_dmi.rst @@ -100,8 +100,6 @@ none .. _Tranchida5: -**(Rohart)** Rohart and Thiaville, -Physical Review B, 88(18), 184422. (2013). +**(Rohart)** Rohart and Thiaville, Physical Review B, 88(18), 184422. (2013). -**(Tranchida)** Tranchida, Plimpton, Thibaudeau and Thompson, -Journal of Computational Physics, 372, 406-425, (2018). +**(Tranchida)** Tranchida, Plimpton, Thibaudeau and Thompson, Journal of Computational Physics, 372, 406-425, (2018). From 8f366268bb7c514b792bdb89f717197fd7fd95ae Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 15 Aug 2024 22:55:07 -0400 Subject: [PATCH 330/499] whitespace --- doc/src/Bibliography.rst | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/doc/src/Bibliography.rst b/doc/src/Bibliography.rst index 75082eb37c..0df3cf2f83 100644 --- a/doc/src/Bibliography.rst +++ b/doc/src/Bibliography.rst @@ -1355,7 +1355,7 @@ Bibliography **(Singraber et al 2019)** Singraber, A.; Morawietz, T.; Behler, J.; Dellago, C., J. Chem. Theory Comput. 2019, 15 (5), 3075-3092. - + **(Sirk1)** Sirk TW, Sliozberg YR, Brennan JK, Lisal M, Andzelm JW, J Chem Phys, 136 (13) 134903, 2012. @@ -1625,7 +1625,7 @@ Bibliography **(Winkler)** Winkler, Wysocki, and Gompper, Soft Matter, 11, 6680 (2015). - + **(Wirnsberger)** Wirnsberger, Frenkel, and Dellago, J Chem Phys, 143, 124104 (2015). From 661e2e74fbd162ad1af691a5f26c798cfb7e9d63 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 16 Aug 2024 00:25:25 -0400 Subject: [PATCH 331/499] make table widths explicit and tweak them to improve readability in PDF --- src/library.cpp | 30 +++++++++++++++--------------- 1 file changed, 15 insertions(+), 15 deletions(-) diff --git a/src/library.cpp b/src/library.cpp index 4048d33b88..097cffd68a 100644 --- a/src/library.cpp +++ b/src/library.cpp @@ -801,10 +801,10 @@ double lammps_get_thermo(void *handle, const char *keyword) .. versionadded:: 15Jun2023 This function provides access to cached data from the last thermo output. -This differs from :cpp:func:`lammps_get_thermo` in that it does not trigger -an evaluation. Instead it provides direct access to a read-only location -of the last thermo output data and the corresponding keyword strings. -The how to handle the return value depends on the value of the *what* +This differs from :cpp:func:`lammps_get_thermo` in that it does **not** +trigger an evaluation. Instead it provides direct access to a read-only +location of the last thermo output data and the corresponding keyword +strings. How to handle the return value depends on the value of the *what* argument string. .. note:: @@ -816,7 +816,7 @@ argument string. .. list-table:: :header-rows: 1 - :widths: auto + :widths: 14 51 25 10 * - Value of *what* - Description of return value @@ -1131,7 +1131,7 @@ be called without a valid LAMMPS object handle (it is ignored). .. list-table:: :header-rows: 1 - :widths: auto + :widths: 17 83 * - Keyword - Description / Return value @@ -1154,7 +1154,7 @@ internally by the :doc:`Fortran interface ` and are not likely to be us .. list-table:: :header-rows: 1 - :widths: auto + :widths: 17 83 * - Keyword - Description / Return value @@ -1173,7 +1173,7 @@ internally by the :doc:`Fortran interface ` and are not likely to be us .. list-table:: :header-rows: 1 - :widths: auto + :widths: 17 83 * - Keyword - Description / Return value @@ -1205,7 +1205,7 @@ internally by the :doc:`Fortran interface ` and are not likely to be us .. list-table:: :header-rows: 1 - :widths: auto + :widths: 15 85 * - Keyword - Description / Return value @@ -1214,7 +1214,7 @@ internally by the :doc:`Fortran interface ` and are not likely to be us * - universe_size - Number of ranks on LAMMPS' universe communicator (world_size <= universe_size) * - world_rank - - MPI rank on LAMMPS' world communicator (0 <= world_rank < world_size, aka comm->me) + - MPI rank on LAMMPS' world communicator (0 <= world_rank < world_size, = comm->me) * - world_size - Number of ranks on LAMMPS' world communicator (aka comm->nprocs) * - comm_style @@ -1232,7 +1232,7 @@ internally by the :doc:`Fortran interface ` and are not likely to be us .. list-table:: :header-rows: 1 - :widths: auto + :widths: 17 83 * - Keyword - Description / Return value @@ -1269,7 +1269,7 @@ internally by the :doc:`Fortran interface ` and are not likely to be us .. list-table:: :header-rows: 1 - :widths: auto + :widths: 15 85 * - Keyword - Description / Return value @@ -2143,7 +2143,7 @@ lists the available options. .. list-table:: :header-rows: 1 - :widths: auto + :widths: 25 24 14 37 * - Style (see :cpp:enum:`_LMP_STYLE_CONST`) - Type (see :cpp:enum:`_LMP_TYPE_CONST`) @@ -2196,7 +2196,7 @@ lists the available options. * - LMP_STYLE_LOCAL - LMP_SIZE_VECTOR - ``int *`` - - Alias for using LMP_SIZE_ROWS + - Alias for LMP_SIZE_ROWS * - LMP_STYLE_LOCAL - LMP_SIZE_ROWS - ``int *`` @@ -2334,7 +2334,7 @@ The following table lists the available options. .. list-table:: :header-rows: 1 - :widths: auto + :widths: 25 24 14 37 * - Style (see :cpp:enum:`_LMP_STYLE_CONST`) - Type (see :cpp:enum:`_LMP_TYPE_CONST`) From 04fdfdadc65f10d63574cef669ae273da1b4560f Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 16 Aug 2024 00:46:44 -0400 Subject: [PATCH 332/499] tweak layout of commands lists --- doc/src/Commands_all.rst | 4 ++-- doc/src/Commands_bond.rst | 16 ++++++++++++---- doc/src/Commands_dump.rst | 2 +- doc/src/Commands_kspace.rst | 2 +- 4 files changed, 16 insertions(+), 8 deletions(-) diff --git a/doc/src/Commands_all.rst b/doc/src/Commands_all.rst index 9940cf09c1..5fc5ae2a55 100644 --- a/doc/src/Commands_all.rst +++ b/doc/src/Commands_all.rst @@ -23,7 +23,7 @@ commands with many variants, can be more easily accessed via the small table above. .. table_from_list:: - :columns: 5 + :columns: 6 * :doc:`angle_coeff ` * :doc:`angle_style ` @@ -125,7 +125,7 @@ commands have accelerated versions. This is indicated by an additional letter in parenthesis: k = KOKKOS. .. table_from_list:: - :columns: 5 + :columns: 6 * :doc:`dynamical_matrix (k) ` * :doc:`group2ndx ` diff --git a/doc/src/Commands_bond.rst b/doc/src/Commands_bond.rst index 3881761752..c3bc4078ca 100644 --- a/doc/src/Commands_bond.rst +++ b/doc/src/Commands_bond.rst @@ -26,7 +26,7 @@ parenthesis: g = GPU, i = INTEL, k = KOKKOS, o = OPENMP, t = OPT. .. table_from_list:: - :columns: 4 + :columns: 5 * :doc:`none ` * :doc:`zero ` @@ -36,6 +36,8 @@ OPT. * * * + * + * * :doc:`bpm/rotational ` * :doc:`bpm/spring ` * :doc:`class2 (ko) ` @@ -72,7 +74,7 @@ parenthesis: g = GPU, i = INTEL, k = KOKKOS, o = OPENMP, t = OPT. .. table_from_list:: - :columns: 4 + :columns: 5 * :doc:`none ` * :doc:`zero ` @@ -82,6 +84,8 @@ OPT. * * * + * + * * :doc:`amoeba ` * :doc:`charmm (iko) ` * :doc:`class2 (ko) ` @@ -118,7 +122,7 @@ parenthesis: g = GPU, i = INTEL, k = KOKKOS, o = OPENMP, t = OPT. .. table_from_list:: - :columns: 4 + :columns: 5 * :doc:`none ` * :doc:`zero ` @@ -128,6 +132,8 @@ OPT. * * * + * + * * :doc:`charmm (iko) ` * :doc:`charmmfsw (k) ` * :doc:`class2 (ko) ` @@ -156,7 +162,7 @@ parenthesis: g = GPU, i = INTEL, k = KOKKOS, o = OPENMP, t = OPT. .. table_from_list:: - :columns: 4 + :columns: 5 * :doc:`none ` * :doc:`zero ` @@ -166,6 +172,8 @@ OPT. * * * + * + * * :doc:`amoeba ` * :doc:`class2 (ko) ` * :doc:`cossq (o) ` diff --git a/doc/src/Commands_dump.rst b/doc/src/Commands_dump.rst index 2337fdfbd1..22bb5e9b12 100644 --- a/doc/src/Commands_dump.rst +++ b/doc/src/Commands_dump.rst @@ -21,7 +21,7 @@ Dump commands An alphabetic list of all LAMMPS :doc:`dump ` commands. .. table_from_list:: - :columns: 5 + :columns: 6 * :doc:`atom ` * :doc:`atom/adios ` diff --git a/doc/src/Commands_kspace.rst b/doc/src/Commands_kspace.rst index 2a0e991c92..74fc4f9426 100644 --- a/doc/src/Commands_kspace.rst +++ b/doc/src/Commands_kspace.rst @@ -24,7 +24,7 @@ parenthesis: g = GPU, i = INTEL, k = KOKKOS, o = OPENMP, t = OPT. .. table_from_list:: - :columns: 4 + :columns: 5 * :doc:`ewald (o) ` * :doc:`ewald/disp ` From 635f6000ebb2e2e212f8e8c966e0dd2a117694c2 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 16 Aug 2024 11:25:56 -0400 Subject: [PATCH 333/499] improve error messages, especiall for compile time selected options --- src/ML-IAP/compute_mliap.cpp | 32 ++++++++++++++++++-------------- 1 file changed, 18 insertions(+), 14 deletions(-) diff --git a/src/ML-IAP/compute_mliap.cpp b/src/ML-IAP/compute_mliap.cpp index 0f87e2b13f..b6c6d4e637 100644 --- a/src/ML-IAP/compute_mliap.cpp +++ b/src/ML-IAP/compute_mliap.cpp @@ -71,50 +71,54 @@ ComputeMLIAP::ComputeMLIAP(LAMMPS *lmp, int narg, char **arg) : while (iarg < narg) { if (strcmp(arg[iarg],"model") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal compute mliap command"); + if (iarg+2 > narg) utils::missing_cmd_args(FLERR,"compute mliap model", error); if (strcmp(arg[iarg+1],"linear") == 0) { model = new MLIAPModelLinear(lmp); iarg += 2; } else if (strcmp(arg[iarg+1],"quadratic") == 0) { model = new MLIAPModelQuadratic(lmp); iarg += 2; - } #ifdef MLIAP_PYTHON - else if (strcmp(arg[iarg+1],"mliappy") == 0) { + } else if (strcmp(arg[iarg+1],"mliappy") == 0) { model = new MLIAPModelPython(lmp); iarg += 2; - } +#else + } else if (strcmp(arg[iarg+1],"mliappy") == 0) { + error->all(FLERR, "Must enable PYTHON package and -DMLIAP_PYTHON setting to use " + "'mliappy' model"); #endif - else error->all(FLERR,"Illegal compute mliap command"); + } else error->all(FLERR,"Unknown compute mliap model {}", arg[iarg+1]); modelflag = 1; } else if (strcmp(arg[iarg],"descriptor") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal compute mliap command"); + if (iarg+2 > narg) utils::missing_cmd_args(FLERR,"compute mliap descriptor", error); if (strcmp(arg[iarg+1],"sna") == 0) { - if (iarg+3 > narg) error->all(FLERR,"Illegal compute mliap command"); + if (iarg+3 > narg) utils::missing_cmd_args(FLERR,"compute mliap descriptor sna", error); if (lmp->kokkos) error->all(FLERR,"Cannot (yet) use KOKKOS package with SNAP descriptors"); descriptor = new MLIAPDescriptorSNAP(lmp,arg[iarg+2]); iarg += 3; } else if (strcmp(arg[iarg+1],"so3") == 0) { - if (iarg+3 > narg) error->all(FLERR,"Illegal pair_style mliap command"); + if (iarg+3 > narg) utils::missing_cmd_args(FLERR,"compute mliap descriptor so3", error); descriptor = new MLIAPDescriptorSO3(lmp,arg[iarg+2]); iarg += 3; - } #ifdef MLIAP_ACE - else if (strcmp(arg[iarg+1],"ace") == 0) { - if (iarg+3 > narg) error->all(FLERR,"Illegal pair_style mliap command"); + } else if (strcmp(arg[iarg+1],"ace") == 0) { + if (iarg+3 > narg) utils::missing_cmd_args(FLERR,"compute mliap descriptor ace", error); if (lmp->kokkos) error->all(FLERR,"Cannot (yet) use KOKKOS package with ACE descriptors"); descriptor = new MLIAPDescriptorACE(lmp,arg[iarg+2]); iarg += 3; - } +#else + } else if (strcmp(arg[iarg+1],"ace") == 0) { + error->all(FLERR, "Must enable ML-PACE package and -DMLIAP_ACE setting to use" + " 'ace' descriptor"); #endif - else error->all(FLERR,"Illegal compute mliap command"); + } else error->all(FLERR,"Unknown compute mliap descriptor {}", arg[iarg+1]); descriptorflag = 1; } else if (strcmp(arg[iarg],"gradgradflag") == 0) { if (iarg+1 > narg) error->all(FLERR,"Illegal compute mliap command"); gradgradflag = utils::logical(FLERR, arg[iarg+1], false, lmp); iarg += 2; } else - error->all(FLERR,"Illegal compute mliap command"); + error->all(FLERR,"Unknown compute mliap keyword {}", arg[iarg]); } if (modelflag == 0 || descriptorflag == 0) From e4a654c7cd5532c3e00152736c2c474fdd8bc3e1 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 16 Aug 2024 11:28:56 -0400 Subject: [PATCH 334/499] fix typo --- examples/PACKAGES/latboltz/toycar/in.toycar | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/examples/PACKAGES/latboltz/toycar/in.toycar b/examples/PACKAGES/latboltz/toycar/in.toycar index 979a4f9750..37e68889f9 100644 --- a/examples/PACKAGES/latboltz/toycar/in.toycar +++ b/examples/PACKAGES/latboltz/toycar/in.toycar @@ -474,7 +474,7 @@ reset_timestep 0 #variable node_force equal "v_total_force / 178" #fix drag all addforce 0.0 0.0 0.0 -velocity all set 0.0 -7.5.0 0.0 units box +velocity all set 0.0 -7.5 0.0 units box # viscosity of air is 0.0001847 From 4aaf7d709841237fba823ad0389b3ac15de3dc00 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 16 Aug 2024 14:51:29 -0400 Subject: [PATCH 335/499] fix LATBOLTZ example --- examples/PACKAGES/latboltz/toycar/in.toycar | 4 ++-- src/LATBOLTZ/fix_lb_fluid.cpp | 2 ++ 2 files changed, 4 insertions(+), 2 deletions(-) diff --git a/examples/PACKAGES/latboltz/toycar/in.toycar b/examples/PACKAGES/latboltz/toycar/in.toycar index 37e68889f9..dd882f8654 100644 --- a/examples/PACKAGES/latboltz/toycar/in.toycar +++ b/examples/PACKAGES/latboltz/toycar/in.toycar @@ -457,9 +457,9 @@ mass *4 ${wheel_mass} variable dx equal 1.0 variable density equal 0.001184 -neighbor 0.5 bin +neighbor 0.5 bin neigh_modify delay 0 every 1 check yes -comm_modify cutoff 3.0 +comm_modify cutoff 3.0 pair_style lj/cut 1.2 pair_coeff * * 0.0 0.0 diff --git a/src/LATBOLTZ/fix_lb_fluid.cpp b/src/LATBOLTZ/fix_lb_fluid.cpp index f3d8f45142..7b6e8cf22b 100644 --- a/src/LATBOLTZ/fix_lb_fluid.cpp +++ b/src/LATBOLTZ/fix_lb_fluid.cpp @@ -220,9 +220,11 @@ FixLbFluid::FixLbFluid(LAMMPS *lmp, int narg, char **arg) : // Flags for fix references (i.e. quantities accessible via f_ID[n] vector_flag = 1; + extvector = 0; size_vector = 5; scalar_flag = 1; + extscalar = 0; int iarg = 6; while (iarg < narg) { From a62595514332a4f2a07fbfd7f97f80a0a96f62ce Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Fri, 16 Aug 2024 12:50:06 -0600 Subject: [PATCH 336/499] docs: update commands section --- doc/src/Commands_all.rst | 34 +++++++++++--------- doc/src/Commands_bond.rst | 44 +++++++++++++------------- doc/src/Commands_category.rst | 40 +++++++++++++----------- doc/src/Commands_compute.rst | 32 ++++++++++--------- doc/src/Commands_dump.rst | 30 +++++++++--------- doc/src/Commands_fix.rst | 32 ++++++++++--------- doc/src/Commands_input.rst | 16 +++++----- doc/src/Commands_kspace.rst | 30 +++++++++--------- doc/src/Commands_pair.rst | 36 ++++++++++------------ doc/src/Commands_parse.rst | 12 ++++---- doc/src/Install.rst | 58 +++++++++++++++++------------------ 11 files changed, 190 insertions(+), 174 deletions(-) diff --git a/doc/src/Commands_all.rst b/doc/src/Commands_all.rst index cb31369501..0a23691181 100644 --- a/doc/src/Commands_all.rst +++ b/doc/src/Commands_all.rst @@ -1,23 +1,27 @@ -.. table_from_list:: - :columns: 3 +.. only:: html - * :doc:`General commands ` - * :doc:`Fix styles ` - * :doc:`Compute styles ` - * :doc:`Pair styles ` - * :ref:`Bond styles ` - * :ref:`Angle styles ` - * :ref:`Dihedral styles ` - * :ref:`Improper styles ` - * :doc:`KSpace styles ` - * :doc:`Dump styles ` + .. table_from_list:: + :columns: 3 + + * :doc:`General commands ` + * :doc:`Fix styles ` + * :doc:`Compute styles ` + * :doc:`Pair styles ` + * :ref:`Bond styles ` + * :ref:`Angle styles ` + * :ref:`Dihedral styles ` + * :ref:`Improper styles ` + * :doc:`KSpace styles ` + * :doc:`Dump styles ` + +.. raw:: latex + + \clearpage General commands ================ -An alphabetic list of general LAMMPS commands. Note that style -commands with many variants, can be more easily accessed via the small -table above. +An alphabetic list of general LAMMPS commands. .. table_from_list:: :columns: 5 diff --git a/doc/src/Commands_bond.rst b/doc/src/Commands_bond.rst index 2664b74076..a8b52912c2 100644 --- a/doc/src/Commands_bond.rst +++ b/doc/src/Commands_bond.rst @@ -1,21 +1,23 @@ -.. table_from_list:: - :columns: 3 - - * :doc:`General commands ` - * :doc:`Fix styles ` - * :doc:`Compute styles ` - * :doc:`Pair styles ` - * :ref:`Bond styles ` - * :ref:`Angle styles ` - * :ref:`Dihedral styles ` - * :ref:`Improper styles ` - * :doc:`KSpace styles ` - * :doc:`Dump styles ` +.. only:: html + .. table_from_list:: + :columns: 3 + + * :doc:`General commands ` + * :doc:`Fix styles ` + * :doc:`Compute styles ` + * :doc:`Pair styles ` + * :ref:`Bond styles ` + * :ref:`Angle styles ` + * :ref:`Dihedral styles ` + * :ref:`Improper styles ` + * :doc:`KSpace styles ` + * :doc:`Dump styles ` + .. _bond: -Bond_style potentials -===================== +Bonds styles +============ All LAMMPS :doc:`bond_style ` commands. Some styles have accelerated versions. This is indicated by additional letters in @@ -60,8 +62,8 @@ OPT. .. _angle: -Angle_style potentials -====================== +Angle styles +============ All LAMMPS :doc:`angle_style ` commands. Some styles have accelerated versions. This is indicated by additional letters in @@ -106,8 +108,8 @@ OPT. .. _dihedral: -Dihedral_style potentials -========================= +Dihedral styles +=============== All LAMMPS :doc:`dihedral_style ` commands. Some styles have accelerated versions. This is indicated by additional letters in @@ -144,8 +146,8 @@ OPT. .. _improper: -Improper_style potentials -========================= +Improper styles +=============== All LAMMPS :doc:`improper_style ` commands. Some styles have accelerated versions. This is indicated by additional letters in diff --git a/doc/src/Commands_category.rst b/doc/src/Commands_category.rst index 7ac747e8fc..8d4f306151 100644 --- a/doc/src/Commands_category.rst +++ b/doc/src/Commands_category.rst @@ -1,3 +1,7 @@ +.. raw:: latex + + \clearpage + Commands by category ==================== @@ -6,8 +10,8 @@ This page lists most of the LAMMPS commands, grouped by category. The alphabetically. Style options for entries like fix, compute, pair etc. have their own pages where they are listed alphabetically. -Initialization: ------------------------------- +Initialization +-------------- .. table_from_list:: :columns: 5 @@ -18,8 +22,8 @@ Initialization: * :doc:`suffix ` * :doc:`units ` -Setup simulation box: ------------------------------- +Setup simulation box +-------------------- .. table_from_list:: :columns: 4 @@ -31,8 +35,8 @@ Setup simulation box: * :doc:`lattice ` * :doc:`region ` -Setup atoms: ------------------------------- +Setup atoms +----------- .. table_from_list:: :columns: 4 @@ -55,8 +59,8 @@ Setup atoms: * :doc:`set ` * :doc:`velocity ` -Force fields: ------------------------------- +Force fields +------------ .. table_from_list:: :columns: 4 @@ -79,8 +83,8 @@ Force fields: * :doc:`pair_write ` * :doc:`special_bonds ` -Settings: ------------------------------- +Settings +-------- .. table_from_list:: :columns: 4 @@ -98,8 +102,8 @@ Settings: * :doc:`timer ` * :doc:`timestep ` -Operations within timestepping (fixes) and diagnostics (computes): ------------------------------------------------------------------------------------------- +Operations within timestepping (fixes) and diagnostics (computes) +----------------------------------------------------------------- .. table_from_list:: :columns: 4 @@ -111,8 +115,8 @@ Operations within timestepping (fixes) and diagnostics (computes): * :doc:`uncompute ` * :doc:`unfix ` -Output: ------------------------------- +Output +------ .. table_from_list:: :columns: 4 @@ -131,8 +135,8 @@ Output: * :doc:`write_dump ` * :doc:`write_restart ` -Actions: ------------------------------- +Actions +------- .. table_from_list:: :columns: 6 @@ -146,8 +150,8 @@ Actions: * :doc:`tad ` * :doc:`temper ` -Input script control: ------------------------------- +Input script control +-------------------- .. table_from_list:: :columns: 7 diff --git a/doc/src/Commands_compute.rst b/doc/src/Commands_compute.rst index e5ec34fc22..ba0c585014 100644 --- a/doc/src/Commands_compute.rst +++ b/doc/src/Commands_compute.rst @@ -1,19 +1,21 @@ -.. table_from_list:: - :columns: 3 +.. only:: html - * :doc:`General commands ` - * :doc:`Fix styles ` - * :doc:`Compute styles ` - * :doc:`Pair styles ` - * :ref:`Bond styles ` - * :ref:`Angle styles ` - * :ref:`Dihedral styles ` - * :ref:`Improper styles ` - * :doc:`KSpace styles ` - * :doc:`Dump styles ` + .. table_from_list:: + :columns: 3 + + * :doc:`General commands ` + * :doc:`Fix styles ` + * :doc:`Compute styles ` + * :doc:`Pair styles ` + * :ref:`Bond styles ` + * :ref:`Angle styles ` + * :ref:`Dihedral styles ` + * :ref:`Improper styles ` + * :doc:`KSpace styles ` + * :doc:`Dump styles ` -Compute commands -================ +Compute styles +============== An alphabetic list of all LAMMPS :doc:`compute ` commands. Some styles have accelerated versions. This is indicated by @@ -21,7 +23,7 @@ additional letters in parenthesis: g = GPU, i = INTEL, k = KOKKOS, o = OPENMP, t = OPT. .. table_from_list:: - :columns: 5 + :columns: 4 * :doc:`ackland/atom ` * :doc:`adf ` diff --git a/doc/src/Commands_dump.rst b/doc/src/Commands_dump.rst index d7c8e73b58..66505c55a7 100644 --- a/doc/src/Commands_dump.rst +++ b/doc/src/Commands_dump.rst @@ -1,19 +1,21 @@ -.. table_from_list:: - :columns: 3 +.. only:: html - * :doc:`General commands ` - * :doc:`Fix styles ` - * :doc:`Compute styles ` - * :doc:`Pair styles ` - * :ref:`Bond styles ` - * :ref:`Angle styles ` - * :ref:`Dihedral styles ` - * :ref:`Improper styles ` - * :doc:`KSpace styles ` - * :doc:`Dump styles ` + .. table_from_list:: + :columns: 3 + + * :doc:`General commands ` + * :doc:`Fix styles ` + * :doc:`Compute styles ` + * :doc:`Pair styles ` + * :ref:`Bond styles ` + * :ref:`Angle styles ` + * :ref:`Dihedral styles ` + * :ref:`Improper styles ` + * :doc:`KSpace styles ` + * :doc:`Dump styles ` -Dump commands -============= +Dump styles +=========== An alphabetic list of all LAMMPS :doc:`dump ` commands. diff --git a/doc/src/Commands_fix.rst b/doc/src/Commands_fix.rst index 4350a98b31..ce119e32b8 100644 --- a/doc/src/Commands_fix.rst +++ b/doc/src/Commands_fix.rst @@ -1,19 +1,21 @@ -.. table_from_list:: - :columns: 3 +.. only:: html - * :doc:`General commands ` - * :doc:`Fix styles ` - * :doc:`Compute styles ` - * :doc:`Pair styles ` - * :ref:`Bond styles ` - * :ref:`Angle styles ` - * :ref:`Dihedral styles ` - * :ref:`Improper styles ` - * :doc:`KSpace styles ` - * :doc:`Dump styles ` + .. table_from_list:: + :columns: 3 + + * :doc:`General commands ` + * :doc:`Fix styles ` + * :doc:`Compute styles ` + * :doc:`Pair styles ` + * :ref:`Bond styles ` + * :ref:`Angle styles ` + * :ref:`Dihedral styles ` + * :ref:`Improper styles ` + * :doc:`KSpace styles ` + * :doc:`Dump styles ` -Fix commands -============ +Fix styles +========== An alphabetic list of all LAMMPS :doc:`fix ` commands. Some styles have accelerated versions. This is indicated by additional letters in @@ -21,7 +23,7 @@ parenthesis: g = GPU, i = INTEL, k = KOKKOS, o = OPENMP, t = OPT. .. table_from_list:: - :columns: 5 + :columns: 4 * :doc:`accelerate/cos ` * :doc:`acks2/reaxff (k) ` diff --git a/doc/src/Commands_input.rst b/doc/src/Commands_input.rst index 595b8ffa2c..dc0fb72dd9 100644 --- a/doc/src/Commands_input.rst +++ b/doc/src/Commands_input.rst @@ -10,14 +10,14 @@ for any commands that may be processed later. Commands may set an internal variable, read in a file, or run a simulation. These actions can be grouped into three categories: -a) commands that change a global setting (examples: timestep, newton, - echo, log, thermo, restart), +a) commands that change a global setting (examples: :doc:`timestep `, :doc:`newton `, + :doc:`echo `, :doc:`log `, :doc:`thermo `, :doc:`restart `), b) commands that add, modify, remove, or replace "styles" that are - executed during a "run" (examples: pair_style, fix, compute, dump, - thermo_style, pair_modify), and + executed during a "run" (examples: :doc:`pair_style `, :doc:`fix `, :doc:`compute `, :doc:`dump `, + :doc:`thermo_style `, :doc:`pair_modify `), and c) commands that execute a "run" or perform some other computation or - operation (examples: print, run, minimize, temper, write_dump, rerun, - read_data, read_restart) + operation (examples: :doc:`print `, :doc:`run `, :doc:`minimize `, :doc:`temper `, :doc:`write_dump `, :doc:`rerun `, + :doc:`read_data `, :doc:`read_restart `) Commands in category a) have default settings, which means you only need to use the command if you wish to change the defaults. @@ -61,7 +61,7 @@ between commands in the c) category. The following rules apply: ` command initializes the system by setting up the simulation box and assigning atoms to processors. If default values are not desired, the :doc:`processors ` and - :doc:`boundary ` commands need to be used before read_data + :doc:`boundary ` commands need to be used before ``read_data`` to tell LAMMPS how to map processors to the simulation box. Many input script errors are detected by LAMMPS and an ERROR or @@ -70,6 +70,6 @@ more information on what errors mean. The documentation for each command lists restrictions on how the command can be used. You can use the :ref:`-skiprun ` command line flag -to have LAMMPS skip the execution of any "run", "minimize", or similar +to have LAMMPS skip the execution of any ``run``, ``minimize``, or similar commands to check the entire input for correct syntax to avoid crashes on typos or syntax errors in long runs. diff --git a/doc/src/Commands_kspace.rst b/doc/src/Commands_kspace.rst index 088789e321..cad493500c 100644 --- a/doc/src/Commands_kspace.rst +++ b/doc/src/Commands_kspace.rst @@ -1,19 +1,21 @@ -.. table_from_list:: - :columns: 3 +.. only:: html - * :doc:`General commands ` - * :doc:`Fix styles ` - * :doc:`Compute styles ` - * :doc:`Pair styles ` - * :ref:`Bond styles ` - * :ref:`Angle styles ` - * :ref:`Dihedral styles ` - * :ref:`Improper styles ` - * :doc:`KSpace styles ` - * :doc:`Dump styles ` + .. table_from_list:: + :columns: 3 + + * :doc:`General commands ` + * :doc:`Fix styles ` + * :doc:`Compute styles ` + * :doc:`Pair styles ` + * :ref:`Bond styles ` + * :ref:`Angle styles ` + * :ref:`Dihedral styles ` + * :ref:`Improper styles ` + * :doc:`KSpace styles ` + * :doc:`Dump styles ` -KSpace solvers -============== +KSpace styles +============= All LAMMPS :doc:`kspace_style ` solvers. Some styles have accelerated versions. This is indicated by additional letters in diff --git a/doc/src/Commands_pair.rst b/doc/src/Commands_pair.rst index 9cf0495c8e..a9ea040c17 100644 --- a/doc/src/Commands_pair.rst +++ b/doc/src/Commands_pair.rst @@ -1,19 +1,21 @@ -.. table_from_list:: - :columns: 3 +.. only:: html - * :doc:`General commands ` - * :doc:`Fix styles ` - * :doc:`Compute styles ` - * :doc:`Pair styles ` - * :ref:`Bond styles ` - * :ref:`Angle styles ` - * :ref:`Dihedral styles ` - * :ref:`Improper styles ` - * :doc:`KSpace styles ` - * :doc:`Dump styles ` + .. table_from_list:: + :columns: 3 + + * :doc:`General commands ` + * :doc:`Fix styles ` + * :doc:`Compute styles ` + * :doc:`Pair styles ` + * :ref:`Bond styles ` + * :ref:`Angle styles ` + * :ref:`Dihedral styles ` + * :ref:`Improper styles ` + * :doc:`KSpace styles ` + * :doc:`Dump styles ` -Pair_style potentials -====================== +Pair styles +=========== All LAMMPS :doc:`pair_style ` commands. Some styles have accelerated versions. This is indicated by additional letters in @@ -21,7 +23,7 @@ parenthesis: g = GPU, i = INTEL, k = KOKKOS, o = OPENMP, t = OPT. .. table_from_list:: - :columns: 4 + :columns: 3 * :doc:`none ` * :doc:`zero ` @@ -35,10 +37,6 @@ OPT. * * * - * - * - * - * * :doc:`adp (ko) ` * :doc:`agni (o) ` * :doc:`aip/water/2dm (t) ` diff --git a/doc/src/Commands_parse.rst b/doc/src/Commands_parse.rst index f6aa859ac2..a342441878 100644 --- a/doc/src/Commands_parse.rst +++ b/doc/src/Commands_parse.rst @@ -42,8 +42,8 @@ LAMMPS: If the $ is followed by text in curly brackets '{}', then the variable name is the text inside the curly brackets. If no curly brackets follow the $, then the variable name is the single character - immediately following the $. Thus ${myTemp} and $x refer to variables - named "myTemp" and "x", while "$xx" will be interpreted as a variable + immediately following the $. Thus ``${myTemp}`` and ``$x`` refer to variables + named "myTemp" and "x", while ``$xx`` will be interpreted as a variable named "x" followed by an "x" character. How the variable is converted to a text string depends on what style @@ -79,10 +79,10 @@ LAMMPS: Additionally, the entire "immediate" variable expression may be followed by a colon, followed by a C-style format string, - e.g. ":%f" or ":%.10g". The format string must be appropriate for + e.g. ``:%f`` or ``:%.10g``. The format string must be appropriate for a double-precision floating-point value. The format string is used to output the result of the variable expression evaluation. If a - format string is not specified, a high-precision "%.20g" is used as + format string is not specified, a high-precision ``%.20g`` is used as the default format. This can be useful for formatting print output to a desired precision: @@ -101,8 +101,8 @@ LAMMPS: variable b2 equal 4 print "B2 = ${b$a}" - Nor can you specify an expression like "$($x-1.0)" for an immediate - variable, but you could use $(v_x-1.0), since the latter is valid + Nor can you specify an expression like ``$($x-1.0)`` for an immediate + variable, but you could use ``$(v_x-1.0)``, since the latter is valid syntax for an :doc:`equal-style variable `. See the :doc:`variable ` command for more details of how diff --git a/doc/src/Install.rst b/doc/src/Install.rst index 5ebcc4c8ed..d34e0e43e7 100644 --- a/doc/src/Install.rst +++ b/doc/src/Install.rst @@ -35,35 +35,35 @@ you **must** build LAMMPS from the source code. These are the files and subdirectories in the LAMMPS distribution: -+------------+---------------------------------------------+ -| README | Short description of the LAMMPS package | -+------------+---------------------------------------------+ -| LICENSE | GNU General Public License (GPL) | -+------------+---------------------------------------------+ -| SECURITY.md| Security policy for the LAMMPS package | -+------------+---------------------------------------------+ -| bench | benchmark inputs | -+------------+---------------------------------------------+ -| cmake | CMake build files | -+------------+---------------------------------------------+ -| doc | documentation and tools to build the manual | -+------------+---------------------------------------------+ -| examples | example input files | -+------------+---------------------------------------------+ -| fortran | Fortran module for LAMMPS library interface | -+------------+---------------------------------------------+ -| lib | additional provided or external libraries | -+------------+---------------------------------------------+ -| potentials | selected interatomic potential files | -+------------+---------------------------------------------+ -| python | Python module for LAMMPS library interface | -+------------+---------------------------------------------+ -| src | LAMMPS source files | -+------------+---------------------------------------------+ -| tools | pre- and post-processing tools | -+------------+---------------------------------------------+ -| unittest | source code and inputs for testing LAMMPS | -+------------+---------------------------------------------+ ++-----------------+---------------------------------------------+ +| ``README`` | Short description of the LAMMPS package | ++-----------------+---------------------------------------------+ +| ``LICENSE`` | GNU General Public License (GPL) | ++-----------------+---------------------------------------------+ +| ``SECURITY.md`` | Security policy for the LAMMPS package | ++-----------------+---------------------------------------------+ +| ``bench`` | benchmark inputs | ++-----------------+---------------------------------------------+ +| ``cmake`` | CMake build files | ++-----------------+---------------------------------------------+ +| ``doc`` | documentation and tools to build the manual | ++-----------------+---------------------------------------------+ +| ``examples`` | example input files | ++-----------------+---------------------------------------------+ +| ``fortran`` | Fortran module for LAMMPS library interface | ++-----------------+---------------------------------------------+ +| ``lib`` | additional provided or external libraries | ++-----------------+---------------------------------------------+ +| ``potentials`` | selected interatomic potential files | ++-----------------+---------------------------------------------+ +| ``python`` | Python module for LAMMPS library interface | ++-----------------+---------------------------------------------+ +| ``src`` | LAMMPS source files | ++-----------------+---------------------------------------------+ +| ``tools`` | pre- and post-processing tools | ++-----------------+---------------------------------------------+ +| ``unittest`` | source code and inputs for testing LAMMPS | ++-----------------+---------------------------------------------+ You will have all of these if you downloaded the LAMMPS source code. You will have only some of them if you downloaded executables, as From 1fca4d94d0e354c7cb6032b918be37c45b2e9f4b Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Fri, 16 Aug 2024 12:22:26 -0600 Subject: [PATCH 337/499] docs: update Packages_details.rst --- doc/src/Packages_details.rst | 522 +++++++++++++++++------------------ 1 file changed, 261 insertions(+), 261 deletions(-) diff --git a/doc/src/Packages_details.rst b/doc/src/Packages_details.rst index b812ddd26a..ccc77bd754 100644 --- a/doc/src/Packages_details.rst +++ b/doc/src/Packages_details.rst @@ -18,8 +18,8 @@ gives those details. .. note:: To see the complete list of commands a package adds to LAMMPS, - you can examine the files in its src directory, e.g. "ls - src/GRANULAR". Files with names that start with fix, compute, atom, + you can examine the files in its src directory, e.g. ``ls + src/GRANULAR``. Files with names that start with fix, compute, atom, pair, bond, angle, etc correspond to commands with the same style name as contained in the file name. @@ -144,9 +144,9 @@ This package has :ref:`specific installation instructions ` on the :doc:` **Supporting info:** -* src/ADIOS: filenames -> commands -* src/ADIOS/README -* examples/PACKAGES/adios +* ``src/ADIOS``: filenames -> commands +* ``src/ADIOS/README`` +* ``examples/PACKAGES/adios`` * https://github.com/ornladios/ADIOS2 * :doc:`dump atom/adios ` * :doc:`dump custom/adios ` @@ -172,7 +172,7 @@ provided by the Ponder group in their **Supporting info:** -* src/AMOEBA: filenames -> commands +* ``src/AMOEBA``: filenames -> commands * :doc:`AMOEBA and HIPPO howto ` * :doc:`pair_style amoeba ` * :doc:`pair_style hippo ` @@ -182,7 +182,7 @@ provided by the Ponder group in their * :doc:`fix amoeba/bitorsion ` * :doc:`fix amoeba/pitorsion ` * tools/tinker/tinker2lmp.py -* examples/amoeba +* ``examples/amoeba`` ---------- @@ -198,15 +198,15 @@ particle models including ellipsoids, 2d lines, and 3d triangles. **Supporting info:** -* src/ASPHERE: filenames -> commands +* ``src/ASPHERE``: filenames -> commands * :doc:`Howto spherical ` * :doc:`pair_style gayberne ` * :doc:`pair_style resquared ` * :doc:`pair_style ylz ` * `doc/PDF/pair_gayberne_extra.pdf `_ * `doc/PDF/pair_resquared_extra.pdf `_ -* examples/ASPHERE -* examples/ellipse +* ``examples/ASPHERE`` +* ``examples/ellipse`` * https://www.lammps.org/movies.html#line * https://www.lammps.org/movies.html#tri @@ -234,10 +234,10 @@ also the :ref:`MANYBODY ` package is installed. **Supporting info:** -* src/ATC: filenames -> commands -* src/ATC/README +* ``src/ATC``: filenames -> commands +* ``src/ATC/README`` * :doc:`fix atc ` -* examples/PACKAGES/atc +* ``examples/PACKAGES/atc`` * https://www.lammps.org/pictures.html#atc ---------- @@ -262,10 +262,10 @@ This package has :ref:`specific installation instructions ` on the :doc:` **Supporting info:** -* src/AWPMD: filenames -> commands -* src/AWPMD/README +* ``src/AWPMD``: filenames -> commands +* ``src/AWPMD/README`` * :doc:`pair_style awpmd/cut ` -* examples/PACKAGES/awpmd +* ``examples/PACKAGES/awpmd`` ---------- @@ -298,7 +298,7 @@ Dunn, NJH; Lebold, KM; DeLyser, MR; Rudzinski, JF; Noid, WG. "BOCS: Bottom-Up Open-Source Coarse-Graining Software." J. Phys. Chem. B. 122, 13, 3363-3377 (2018). -Example inputs are in the examples/PACKAGES/bocs folder. +Example inputs are in the ``examples/PACKAGES/bocs`` folder. ---------- @@ -316,12 +316,12 @@ overview. **Supporting info:** -* src/BODY filenames -> commands +* ``src/BODY`` filenames -> commands * :doc:`Howto_body ` * :doc:`atom_style body ` * :doc:`fix nve/body ` * :doc:`pair_style body/nparticle ` -* examples/body +* ``examples/body`` ---------- @@ -342,7 +342,7 @@ models for mesoscale simulations of solids and fracture. See the **Supporting info:** -* src/BPM filenames -> commands +* ``src/BPM``: filenames -> commands * :doc:`Howto_bpm ` * :doc:`atom_style bpm/sphere ` * :doc:`bond_style bpm/rotational ` @@ -350,7 +350,7 @@ models for mesoscale simulations of solids and fracture. See the * :doc:`compute nbond/atom ` * :doc:`fix nve/bpm/sphere ` * :doc:`pair_style bpm/spring ` -* examples/bpm +* ``examples/bpm`` ---------- @@ -372,7 +372,7 @@ Stefan Paquay (while at Brandeis University) (initial version of fix propel/self .. versionadded:: 14May2021 -Example inputs are in the examples/PACKAGES/brownian folder. +Example inputs are in the ``examples/PACKAGES/brownian`` folder. ---------- @@ -397,8 +397,8 @@ and :ref:`ASPHERE ` packages are installed. **Supporting info:** -* src/CG-DNA: filenames -> commands -* /src/CG-DNA/README +* ``src/CG-DNA``: filenames -> commands +* ``src/CG-DNA/README`` * :doc:`pair_style oxdna/\* ` * :doc:`pair_style oxdna2/\* ` * :doc:`pair_style oxrna2/\* ` @@ -406,7 +406,7 @@ and :ref:`ASPHERE ` packages are installed. * :doc:`bond_style oxdna2/\* ` * :doc:`bond_style oxrna2/\* ` * :doc:`fix nve/dotc/langevin ` -* examples/PACKAGES/cgdna +* ``examples/PACKAGES/cgdna`` ---------- @@ -427,11 +427,11 @@ simulation of biological or soft material systems. **Supporting info:** -* src/CG-SPICA: filenames -> commands -* src/CG-SPICA/README +* ``src/CG-SPICA``: filenames -> commands +* ``src/CG-SPICA/README`` * :doc:`pair_style lj/spica/\* ` * :doc:`angle_style spica ` -* examples/PACKAGES/cgspica +* ``examples/PACKAGES/cgspica`` * https://www.lammps.org/pictures.html#cg * https://www.spica-ff.org/ @@ -449,7 +449,7 @@ CLASS2 molecular force field. **Supporting info:** -* src/CLASS2: filenames -> commands +* ``src/CLASS2``: filenames -> commands * :doc:`bond_style class2 ` * :doc:`angle_style class2 ` * :doc:`dihedral_style class2 ` @@ -476,15 +476,15 @@ Higdon's group at UIUC. **Supporting info:** -* src/COLLOID: filenames -> commands +* ``src/COLLOID``: filenames -> commands * :doc:`fix wall/colloid ` * :doc:`pair_style colloid ` * :doc:`pair_style yukawa/colloid ` * :doc:`pair_style brownian ` * :doc:`pair_style lubricate ` * :doc:`pair_style lubricateU ` -* examples/colloid -* examples/srd +* ``examples/colloid`` +* ``examples/srd`` ---------- @@ -513,14 +513,14 @@ the :doc:`Build extras ` page. **Supporting info:** -* src/COLVARS: filenames -> commands +* ``src/COLVARS``: filenames -> commands * `doc/PDF/colvars-refman-lammps.pdf `_ -* src/COLVARS/README -* lib/colvars/README +* ``src/COLVARS/README`` +* ``lib/colvars/README`` * :doc:`fix colvars ` * :doc:`group2ndx ` * :doc:`ndx2group ` -* examples/PACKAGES/colvars +* ``examples/PACKAGES/colvars`` ---------- @@ -545,9 +545,9 @@ This package has :ref:`specific installation instructions ` on the :do **Supporting info:** -* src/COMPRESS: filenames -> commands -* src/COMPRESS/README -* lib/compress/README +* ``src/COMPRESS``: filenames -> commands +* ``src/COMPRESS/README`` +* ``lib/compress/README`` * :doc:`dump atom/gz ` * :doc:`dump cfg/gz ` * :doc:`dump custom/gz ` @@ -573,14 +573,14 @@ system with core/shell particles. See the :doc:`Howto coreshell **Supporting info:** -* src/CORESHELL: filenames -> commands +* ``src/CORESHELL``: filenames -> commands * :doc:`Howto coreshell ` * :doc:`Howto polarizable ` * :doc:`compute temp/cs ` * :doc:`pair_style born/coul/long/cs ` * :doc:`pair_style buck/coul/long/cs ` * :doc:`pair_style lj/cut/coul/long/cs ` -* examples/coreshell +* ``examples/coreshell`` ---------- @@ -607,7 +607,7 @@ To use this package, also the :ref:`KSPACE ` and **Supporting info:** -* src/DIELECTRIC: filenames -> commands +* ``src/DIELECTRIC``: filenames -> commands * :doc:`atom_style dielectric ` * :doc:`pair_style coul/cut/dielectric ` * :doc:`pair_style coul/long/dielectric ` @@ -622,7 +622,7 @@ To use this package, also the :ref:`KSPACE ` and * :doc:`fix_style polarize/bem/gmres ` * :doc:`fix_style polarize/functional ` * :doc:`compute efield/atom ` -* examples/PACKAGES/dielectric +* ``examples/PACKAGES/dielectric`` ---------- @@ -640,11 +640,11 @@ intensities based on kinematic diffraction theory. **Supporting info:** -* src/DIFFRACTION: filenames -> commands +* ``src/DIFFRACTION``: filenames -> commands * :doc:`compute saed ` * :doc:`compute xrd ` * :doc:`fix saed/vtk ` -* examples/PACKAGES/diffraction +* ``examples/PACKAGES/diffraction`` ---------- @@ -660,13 +660,13 @@ short-range or long-range interactions. **Supporting info:** -* src/DIPOLE: filenames -> commands +* ``src/DIPOLE``: filenames -> commands * :doc:`atom_style dipole ` * :doc:`pair_style lj/cut/dipole/cut ` * :doc:`pair_style lj/cut/dipole/long ` * :doc:`pair_style lj/long/dipole/long ` * :doc:`angle_style dipole ` -* examples/dipole +* ``examples/dipole`` ---------- @@ -689,13 +689,13 @@ Coulomb part of the interactions. **Supporting info:** -* src/DPD-BASIC: filenames -> commands +* ``src/DPD-BASIC``: filenames -> commands * :doc:`pair_style dpd ` * :doc:`pair_style dpd/tstat ` * :doc:`pair_style dpd/ext ` * :doc:`pair_style dpd/ext/tstat ` * :doc:`pair_style dpd/coul/slater/long ` -* examples/PACKAGES/dpd-basic +* ``examples/PACKAGES/dpd-basic`` ---------- @@ -718,14 +718,14 @@ algorithm. **Supporting info:** -* src/DPD-MESO: filenames -> commands -* src/DPD-MESO/README +* ``src/DPD-MESO``: filenames -> commands +* ``src/DPD-MESO/README`` * :doc:`atom_style edpd ` * :doc:`pair_style edpd ` * :doc:`pair_style mdpd ` * :doc:`pair_style tdpd ` * :doc:`fix mvv/dpd ` -* examples/PACKAGES/mesodpd +* ``examples/PACKAGES/mesodpd`` * https://www.lammps.org/movies.html#mesodpd ---------- @@ -752,8 +752,8 @@ Brennan (ARL). **Supporting info:** -* src/DPD-REACT: filenames -> commands -* /src/DPD-REACT/README +* ``src/DPD-REACT``: filenames -> commands +* ``src/DPD-REACT/README`` * :doc:`compute dpd ` * :doc:`compute dpd/atom ` * :doc:`fix eos/cv ` @@ -767,7 +767,7 @@ Brennan (ARL). * :doc:`pair_style exp6/rx ` * :doc:`pair_style multi/lucy ` * :doc:`pair_style multi/lucy/rx ` -* examples/PACKAGES/dpd-react +* ``examples/PACKAGES/dpd-react`` ---------- @@ -790,12 +790,12 @@ Sciences, Iran). **Supporting info:** -* src/DPD-SMOOTH: filenames -> commands -* src/DPD-SMOOTH/README +* ``src/DPD-SMOOTH``: filenames -> commands +* ``src/DPD-SMOOTH/README`` * :doc:`pair_style sdpd/taitwater/isothermal ` * :doc:`fix meso/move ` * :doc:`fix rigid/meso ` -* examples/PACKAGES/dpd-smooth +* ``examples/PACKAGES/dpd-smooth`` ---------- @@ -816,17 +816,17 @@ Devemy (CNRS), and Agilio Padua (ENS de Lyon). **Supporting info:** -* src/DRUDE: filenames -> commands +* ``src/DRUDE``: filenames -> commands * :doc:`Howto drude ` * :doc:`Howto drude2 ` * :doc:`Howto polarizable ` -* src/DRUDE/README +* ``src/DRUDE/README`` * :doc:`fix drude ` * :doc:`fix drude/transform/\* ` * :doc:`compute temp/drude ` * :doc:`pair_style thole ` * :doc:`pair_style lj/cut/thole/long ` -* examples/PACKAGES/drude +* ``examples/PACKAGES/drude`` * tools/drude ---------- @@ -850,8 +850,8 @@ tools/eff; see its README file. **Supporting info:** -* src/EFF: filenames -> commands -* src/EFF/README +* ``src/EFF``: filenames -> commands +* ``src/EFF/README`` * :doc:`atom_style electron ` * :doc:`fix nve/eff ` * :doc:`fix nvt/eff ` @@ -860,7 +860,7 @@ tools/eff; see its README file. * :doc:`compute temp/eff ` * :doc:`pair_style eff/cut ` * :doc:`pair_style eff/inline ` -* examples/PACKAGES/eff +* ``examples/PACKAGES/eff`` * tools/eff/README * tools/eff * https://www.lammps.org/movies.html#eff @@ -907,7 +907,7 @@ Additional command styles that are less commonly used. **Supporting info:** -* src/EXTRA-COMMAND: filenames -> commands +* ``src/EXTRA-COMMAND``: filenames -> commands * :doc:`general commands ` ---------- @@ -923,7 +923,7 @@ Additional compute styles that are less commonly used. **Supporting info:** -* src/EXTRA-COMPUTE: filenames -> commands +* ``src/EXTRA-COMPUTE``: filenames -> commands * :doc:`compute ` ---------- @@ -939,7 +939,7 @@ Additional dump styles that are less commonly used. **Supporting info:** -* src/EXTRA-DUMP: filenames -> commands +* ``src/EXTRA-DUMP``: filenames -> commands * :doc:`dump ` ---------- @@ -955,7 +955,7 @@ Additional fix styles that are less commonly used. **Supporting info:** -* src/EXTRA-FIX: filenames -> commands +* ``src/EXTRA-FIX``: filenames -> commands * :doc:`fix ` ---------- @@ -975,7 +975,7 @@ To use this package, also the :ref:`MOLECULE ` package needs to be **Supporting info:** -* src/EXTRA-MOLECULE: filenames -> commands +* ``src/EXTRA-MOLECULE``: filenames -> commands * :doc:`molecular styles ` ---------- @@ -991,7 +991,7 @@ Additional pair styles that are less commonly used. **Supporting info:** -* src/EXTRA-PAIR: filenames -> commands +* ``src/EXTRA-PAIR``: filenames -> commands * :doc:`pair_style ` ---------- @@ -1007,18 +1007,18 @@ FEP stands for free energy perturbation. This package provides methods for performing FEP simulations by using a :doc:`fix adapt/fep ` command with soft-core pair potentials, which have a "soft" in their style name. There are auxiliary tools for using this -package in tools/fep; see its README file. +package in ``tools/fep``; see its ``README`` file. **Author:** Agilio Padua (ENS de Lyon) **Supporting info:** -* src/FEP: filenames -> commands -* src/FEP/README +* ``src/FEP``: filenames -> commands +* ``src/FEP/README`` * :doc:`fix adapt/fep ` * :doc:`compute fep ` * :doc:`pair_style \*/soft ` -* examples/PACKAGES/fep +* ``examples/PACKAGES/fep`` * tools/fep/README * tools/fep @@ -1038,8 +1038,8 @@ OpenCL, however the OpenCL variants are no longer actively maintained and only the CUDA versions are regularly tested. The :doc:`Speed_gpu` page gives details of what hardware and GPU software is required on your system, and details on how to build and -use this package. Its styles can be invoked at run time via the "-sf -gpu" or "-suffix gpu" :doc:`command-line switches `. See +use this package. Its styles can be invoked at run time via the ``-sf +gpu`` or ``-suffix gpu`` :doc:`command-line switches `. See also the :ref:`KOKKOS ` package, which has GPU-enabled styles. **Authors:** Mike Brown (Intel) while at Sandia and ORNL and Trung Nguyen @@ -1053,9 +1053,9 @@ This package has :ref:`specific installation instructions ` on the **Supporting info:** -* src/GPU: filenames -> commands -* src/GPU/README -* lib/gpu/README +* ``src/GPU``: filenames -> commands +* ``src/GPU/README`` +* ``lib/gpu/README`` * :doc:`Accelerator packages ` * :doc:`GPU package ` * :doc:`Section 2.6 -sf gpu ` @@ -1080,14 +1080,14 @@ potentials. **Supporting info:** -* src/GRANULAR: filenames -> commands +* ``src/GRANULAR``: filenames -> commands * :doc:`Howto granular ` * :doc:`fix pour ` * :doc:`fix wall/gran ` * :doc:`pair_style gran/hooke ` * :doc:`pair_style gran/hertz/history ` -* examples/granregion -* examples/pour +* ``examples/granregion`` +* ``examples/pour`` * bench/in.chute * https://www.lammps.org/pictures.html#jamming * https://www.lammps.org/movies.html#hopper @@ -1124,9 +1124,9 @@ This package has :ref:`specific installation instructions ` on the :doc:`B **Supporting info:** -* src/H5MD: filenames -> commands -* src/H5MD/README -* lib/h5md/README +* ``src/H5MD``: filenames -> commands +* ``src/H5MD/README`` +* ``lib/h5md/README`` * :doc:`dump h5md ` ---------- @@ -1143,7 +1143,7 @@ which are optimized for Intel CPUs and KNLs (Knights Landing). All of them have an "intel" in their style name. The :doc:`INTEL package ` page gives details of what hardware and compilers are required on your system, and how to build and use this package. Its -styles can be invoked at run time via the "-sf intel" or "-suffix intel" +styles can be invoked at run time via the ``-sf intel`` or ``-suffix intel`` :doc:`command-line switches `. Also see the :ref:`KOKKOS `, :ref:`OPT `, and :ref:`OPENMP ` packages, which have styles optimized for CPUs and KNLs. @@ -1165,8 +1165,8 @@ This package has :ref:`specific installation instructions ` on the :doc:` **Supporting info:** -* src/INTEL: filenames -> commands -* src/INTEL/README +* ``src/INTEL``: filenames -> commands +* ``src/INTEL/README`` * :doc:`Accelerator packages ` * :doc:`INTEL package ` * :doc:`Section 2.6 -sf intel ` @@ -1174,7 +1174,7 @@ This package has :ref:`specific installation instructions ` on the :doc:` * :doc:`package intel ` * Search the :doc:`commands ` pages (:doc:`fix `, :doc:`compute `, :doc:`pair `, :doc:`bond, angle, dihedral, improper `, :doc:`kspace `) for styles followed by (i) -* src/INTEL/TEST +* ``src/INTEL/TEST`` * `Benchmarks page `_ of website ---------- @@ -1191,9 +1191,9 @@ materials, most commonly graphene sheets (or equivalents). **Supporting info:** -* src/INTERLAYER: filenames -> commands +* ``src/INTERLAYER``: filenames -> commands * :doc:`Pair style ` page -* examples/PACKAGES/interlayer +* ``examples/PACKAGES/interlayer`` ---------- @@ -1255,10 +1255,10 @@ This package has :ref:`specific installation instructions ` on the * :doc:`kim command ` * :doc:`pair_style kim ` -* src/KIM: filenames -> commands -* src/KIM/README -* lib/kim/README -* examples/kim +* ``src/KIM``: filenames -> commands +* ``src/KIM/README`` +* ``lib/kim/README`` +* ``examples/kim`` ---------- @@ -1276,7 +1276,7 @@ CPUs, KNLs, or GPUs. All the styles have a "kk" as a suffix in their style name. The :doc:`KOKKOS package ` page gives details of what hardware and software is required on your system, and how to build and use this package. Its styles can be invoked at run time via -the "-sf kk" or "-suffix kk" :doc:`command-line switches `. +the ``-sf kk`` or ``-suffix kk`` :doc:`command-line switches `. Also see the :ref:`GPU `, :ref:`OPT `, :ref:`INTEL `, and :ref:`OPENMP ` packages, which have styles optimized for CPUs, KNLs, and GPUs. @@ -1285,7 +1285,7 @@ You must have a C++17 compatible compiler to use this package. KOKKOS makes extensive use of advanced C++ features, which can expose compiler bugs, especially when compiling for maximum performance at high optimization levels. Please see the file -lib/kokkos/README for a list of compilers and their respective +``lib/kokkos/README`` for a list of compilers and their respective platforms, that are known to work. **Authors:** The KOKKOS package was created primarily by Christian Trott @@ -1293,7 +1293,7 @@ and Stan Moore (Sandia), with contributions from other folks as well. It uses the open-source `Kokkos library `_ which was developed by Carter Edwards, Christian Trott, and others at Sandia, and which is included in the LAMMPS distribution in -lib/kokkos. +``lib/kokkos``. **Install:** @@ -1301,9 +1301,9 @@ This package has :ref:`specific installation instructions ` on the :doc: **Supporting info:** -* src/KOKKOS: filenames -> commands -* src/KOKKOS/README -* lib/kokkos/README +* ``src/KOKKOS``: filenames -> commands +* ``src/KOKKOS/README`` +* ``lib/kokkos/README`` * :doc:`Accelerator packages ` * :doc:`KOKKOS package ` * :doc:`Section 2.6 -k on ... ` @@ -1340,7 +1340,7 @@ options for your LAMMPS build. **Supporting info:** -* src/KSPACE: filenames -> commands +* ``src/KSPACE``: filenames -> commands * :doc:`kspace_style ` * `doc/PDF/kspace.pdf `_ * :doc:`Howto tip3p ` @@ -1348,7 +1348,7 @@ options for your LAMMPS build. * :doc:`Howto spc ` * :doc:`pair_style coul ` * Search the :doc:`pair style ` page for styles with "long" or "msm" in name -* examples/peptide +* ``examples/peptide`` * bench/in.rhodo ---------- @@ -1372,12 +1372,12 @@ The LATBOLTZ package requires that LAMMPS is build in :ref:`MPI parallel mode commands -* src/LATBOLTZ/README +* ``src/LATBOLTZ``: filenames -> commands +* ``src/LATBOLTZ/README`` * :doc:`fix lb/fluid ` * :doc:`fix lb/momentum ` * :doc:`fix lb/viscous ` -* examples/PACKAGES/latboltz +* ``examples/PACKAGES/latboltz`` ---------- @@ -1412,8 +1412,8 @@ the :doc:`Build extras ` page. **Supporting info:** -* src/LEPTON: filenames -> commands -* lib/lepton/README.md +* ``src/LEPTON``: filenames -> commands +* ``lib/lepton/README``.md * :doc:`pair_style lepton ` * :doc:`bond_style lepton ` * :doc:`angle_style lepton ` @@ -1451,10 +1451,10 @@ This package has :ref:`specific installation instructions ` on the :doc **Supporting info:** -* src/MACHDYN: filenames -> commands -* src/MACHDYN/README +* ``src/MACHDYN``: filenames -> commands +* ``src/MACHDYN/README`` * `doc/PDF/MACHDYN_LAMMPS_userguide.pdf `_ -* examples/PACKAGES/machdyn +* ``examples/PACKAGES/machdyn`` * https://www.lammps.org/movies.html#smd ---------- @@ -1479,13 +1479,13 @@ Waltham, MA, USA) **Supporting info:** -* src/MANIFOLD: filenames -> commands -* src/MANIFOLD/README +* ``src/MANIFOLD``: filenames -> commands +* ``src/MANIFOLD/README`` * :doc:`Howto manifold ` * :doc:`fix manifoldforce ` * :doc:`fix nve/manifold/rattle ` * :doc:`fix nvt/manifold/rattle ` -* examples/PACKAGES/manifold +* ``examples/PACKAGES/manifold`` * https://www.lammps.org/movies.html#manifold ---------- @@ -1502,14 +1502,14 @@ A variety of many-body and bond-order potentials. These include **Supporting info:** -* src/MANYBODY: filenames -> commands +* ``src/MANYBODY``: filenames -> commands * :doc:`Pair style ` page -* examples/comb -* examples/eim -* examples/nb3d -* examples/shear -* examples/streitz -* examples/vashishta +* ``examples/comb`` +* ``examples/eim`` +* ``examples/nb3d`` +* ``examples/shear`` +* ``examples/streitz`` +* ``examples/vashishta`` * bench/in.eam ---------- @@ -1529,7 +1529,7 @@ conjunction with molecular dynamics (MD). **Supporting info:** -* src/MC: filenames -> commands +* ``src/MC``: filenames -> commands * :doc:`fix atom/swap ` * :doc:`fix bond/break ` * :doc:`fix bond/create ` @@ -1568,12 +1568,12 @@ the :doc:`Build extras ` page. **Supporting info:** -* src/MDI/README -* lib/mdi/README +* ``src/MDI/README`` +* ``lib/mdi/README`` * :doc:`Howto MDI ` * :doc:`mdi ` * :doc:`fix mdi/qm ` -* examples/PACKAGES/mdi +* ``examples/PACKAGES/mdi`` ---------- @@ -1595,10 +1595,10 @@ Sandia. **Supporting info:** -* src/MEAM: filenames -> commands -* src/MEAM/README +* ``src/MEAM``: filenames -> commands +* ``src/MEAM/README`` * :doc:`pair_style meam ` -* examples/meam +* ``examples/meam`` ---------- @@ -1649,12 +1649,12 @@ Philipp Kloza (U Cambridge) **Supporting info:** -* src/MESONT: filenames -> commands -* src/MESONT/README +* ``src/MESONT``: filenames -> commands +* ``src/MESONT/README`` * :doc:`bond_style mesocnt ` * :doc:`angle_style mesocnt ` * :doc:`pair_style mesocnt ` -* examples/PACKAGES/mesont +* ``examples/PACKAGES/mesont`` ---------- @@ -1678,10 +1678,10 @@ matrix-MGPT algorithm due to Tomas Oppelstrup at LLNL. **Supporting info:** -* src/MGPT: filenames -> commands -* src/MGPT/README +* ``src/MGPT``: filenames -> commands +* ``src/MGPT/README`` * :doc:`pair_style mgpt ` -* examples/PACKAGES/mgpt +* ``examples/PACKAGES/mgpt`` ---------- @@ -1694,7 +1694,7 @@ MISC package A variety of compute, fix, pair, bond styles with specialized capabilities that don't align with other packages. Do a directory -listing, "ls src/MISC", to see the list of commands. +listing, ``ls src/MISC``, to see the list of commands. .. note:: @@ -1703,7 +1703,7 @@ listing, "ls src/MISC", to see the list of commands. **Supporting info:** -* src/MISC: filenames -> commands +* ``src/MISC``: filenames -> commands * :doc:`bond_style special ` * :doc:`compute viscosity/cos ` * :doc:`fix accelerate/cos ` @@ -1744,11 +1744,11 @@ This package has :ref:`specific installation instructions ` on the **Supporting info:** -* src/ML-HDNNP: filenames -> commands -* src/ML-HDNNP/README -* lib/hdnnp/README +* ``src/ML-HDNNP``: filenames -> commands +* ``src/ML-HDNNP/README`` +* ``lib/hdnnp/README`` * :doc:`pair_style hdnnp ` -* examples/PACKAGES/hdnnp +* ``examples/PACKAGES/hdnnp`` ---------- @@ -1775,11 +1775,11 @@ must be installed. **Supporting info:** -* src/ML-IAP: filenames -> commands -* src/ML-IAP/README.md +* ``src/ML-IAP``: filenames -> commands +* ``src/ML-IAP/README.md`` * :doc:`pair_style mliap ` * :doc:`compute_style mliap ` -* examples/mliap (see README) +* ``examples/mliap`` (see README) When built with the *mliappy* model this package includes an extension for coupling with Python models, including PyTorch. In this case, the Python @@ -1826,9 +1826,9 @@ This package has :ref:`specific installation instructions ` on the **Supporting info:** -* src/ML-PACE: filenames -> commands +* ``src/ML-PACE``: filenames -> commands * :doc:`pair_style pace ` -* examples/PACKAGES/pace +* ``examples/PACKAGES/pace`` ---------- @@ -1858,10 +1858,10 @@ This package has :ref:`specific installation instructions ` on the **Supporting info:** -* src/ML-POD: filenames -> commands +* ``src/ML-POD``: filenames -> commands * :doc:`pair_style pod ` * :doc:`command_style fitpod ` -* examples/PACKAGES/pod +* ``examples/PACKAGES/pod`` ---------- @@ -1891,10 +1891,10 @@ This package has :ref:`specific installation instructions ` on the **Supporting info:** -* src/ML-QUIP: filenames -> commands -* src/ML-QUIP/README +* ``src/ML-QUIP``: filenames -> commands +* ``src/ML-QUIP/README`` * :doc:`pair_style quip ` -* examples/PACKAGES/quip +* ``examples/PACKAGES/quip`` ---------- @@ -1919,9 +1919,9 @@ with contributions by Doyl Dickel, Mississippi State University. **Supporting info:** -* src/ML-RANN: filenames -> commands +* ``src/ML-RANN``: filenames -> commands * :doc:`pair_style rann ` -* examples/PACKAGES/rann +* ``examples/PACKAGES/rann`` ---------- @@ -1941,14 +1941,14 @@ computes which analyze attributes of the potential. **Supporting info:** -* src/ML-SNAP: filenames -> commands +* ``src/ML-SNAP``: filenames -> commands * :doc:`pair_style snap ` * :doc:`compute sna/atom ` * :doc:`compute sna/grid ` * :doc:`compute sna/grid/local ` * :doc:`compute snad/atom ` * :doc:`compute snav/atom ` -* examples/snap +* ``examples/snap`` ---------- @@ -1972,9 +1972,9 @@ Richard Hennig (University of Florida) **Supporting info:** -* src/ML-UF3: filenames -> commands +* ``src/ML-UF3``: filenames -> commands * :doc:`pair_style uf3 ` -* examples/uf3 +* ``examples/uf3`` * https://github.com/uf3/uf3 .. _PKG-MOFFF: @@ -2000,13 +2000,13 @@ Rochus Schmid (Ruhr-University Bochum). **Supporting info:** -* src/MOFFF: filenames -> commands -* src/MOFFF/README +* ``src/MOFFF``: filenames -> commands +* ``src/MOFFF/README`` * :doc:`pair_style buck6d/coul/gauss ` * :doc:`angle_style class2 ` * :doc:`angle_style cosine/buck6d ` * :doc:`improper_style inversion/harmonic ` -* examples/PACKAGES/mofff +* ``examples/PACKAGES/mofff`` ---------- @@ -2024,7 +2024,7 @@ force fields, and a TIP4P water model. **Supporting info:** -* src/MOLECULE: filenames -> commands +* ``src/MOLECULE``: filenames -> commands * :doc:`atom_style ` * :doc:`bond_style ` * :doc:`angle_style ` @@ -2033,10 +2033,10 @@ force fields, and a TIP4P water model. * :doc:`pair_style hbond/dreiding/lj ` * :doc:`pair_style lj/charmm/coul/charmm ` * :doc:`Howto bioFF ` -* examples/cmap -* examples/dreiding -* examples/micelle, -* examples/peptide +* ``examples/cmap`` +* ``examples/dreiding`` +* ``examples/micelle,`` +* ``examples/peptide`` * bench/in.chain * bench/in.rhodo @@ -2077,9 +2077,9 @@ This package has :ref:`specific installation instructions ` on the :doc **Supporting info:** -* src/MOLFILE: filenames -> commands -* src/MOLFILE/README -* lib/molfile/README +* ``src/MOLFILE``: filenames -> commands +* ``src/MOLFILE/README`` +* ``lib/molfile/README`` * :doc:`dump molfile ` ---------- @@ -2117,9 +2117,9 @@ This package has :ref:`specific installation instructions ` on the :doc: **Supporting info:** -* src/NETCDF: filenames -> commands -* src/NETCDF/README -* lib/netcdf/README +* ``src/NETCDF``: filenames -> commands +* ``src/NETCDF/README`` +* ``lib/netcdf/README`` * :doc:`dump netcdf ` ---------- @@ -2136,8 +2136,8 @@ kspace styles which are altered to enable threading on many-core CPUs via OpenMP directives. All of them have an "omp" in their style name. The :doc:`OPENMP package ` page gives details of what hardware and compilers are required on your system, and how to build and use -this package. Its styles can be invoked at run time via the "-sf omp" -or "-suffix omp" :doc:`command-line switches `. Also see +this package. Its styles can be invoked at run time via the ``-sf omp`` +or ``-suffix omp`` :doc:`command-line switches `. Also see the :ref:`KOKKOS `, :ref:`OPT `, and :ref:`INTEL ` packages, which have styles optimized for CPUs. @@ -2145,15 +2145,15 @@ packages, which have styles optimized for CPUs. .. note:: - To enable multi-threading support the compile flag "-fopenmp" - and the link flag "-fopenmp" (for GNU compilers, you have to look up + To enable multi-threading support the compile flag ``-fopenmp`` + and the link flag ``-fopenmp`` (for GNU compilers, you have to look up the equivalent flags for other compilers) must be used to build LAMMPS. - When using Intel compilers, also the "-restrict" flag is required. + When using Intel compilers, also the ``-restrict`` flag is required. The OPENMP package can be compiled without enabling OpenMP; then all code will be compiled as serial and the only improvement over the regular styles are some data access optimization. These flags should be added to the CCFLAGS and LINKFLAGS lines of your Makefile.machine. - See src/MAKE/OPTIONS/Makefile.omp for an example. + See ``src/MAKE/OPTIONS/Makefile``.omp for an example. Once you have an appropriate Makefile.machine, you can install/uninstall the package and build LAMMPS in the usual manner: @@ -2165,8 +2165,8 @@ the :doc:`Build extras ` page. **Supporting info:** -* src/OPENMP: filenames -> commands -* src/OPENMP/README +* ``src/OPENMP``: filenames -> commands +* ``src/OPENMP/README`` * :doc:`Accelerator packages ` * :doc:`OPENMP package ` * :doc:`Command line option -suffix/-sf omp ` @@ -2191,7 +2191,7 @@ performance on single or multiple cores. These include EAM, LJ, CHARMM, and Morse potentials. The styles have an "opt" suffix in their style name. The :doc:`OPT package ` page gives details of how to build and use this package. Its styles can be -invoked at run time via the "-sf opt" or "-suffix opt" :doc:`command-line switches `. See also the :ref:`KOKKOS `, +invoked at run time via the ``-sf opt`` or ``-suffix opt`` :doc:`command-line switches `. See also the :ref:`KOKKOS `, :ref:`INTEL `, and :ref:`OPENMP ` packages, which have styles optimized for CPU performance. @@ -2204,7 +2204,7 @@ This package has :ref:`specific installation instructions ` on the :doc:`Bu **Supporting info:** -* src/OPT: filenames -> commands +* ``src/OPT``: filenames -> commands * :doc:`Accelerator packages ` * :doc:`OPT package ` * :doc:`Section 2.6 -sf opt ` @@ -2223,7 +2223,7 @@ grain boundary migration. **Supporting info:** -* src/ORIENT: filenames -> commands +* ``src/ORIENT``: filenames -> commands * :doc:`fix orient/bcc ` * :doc:`fix orient/fcc ` * :doc:`fix orient/eco ` @@ -2248,7 +2248,7 @@ Foster (UTSA). **Supporting info:** -* src/PERI: filenames -> commands +* ``src/PERI``: filenames -> commands * :doc:`Peridynamics Howto ` * `doc/PDF/PDLammps_overview.pdf `_ * `doc/PDF/PDLammps_EPS.pdf `_ @@ -2257,7 +2257,7 @@ Foster (UTSA). * :doc:`pair_style peri/\* ` * :doc:`compute damage/atom ` * :doc:`compute plasticity/atom ` -* examples/peri +* ``examples/peri`` * https://www.lammps.org/movies.html#peri ---------- @@ -2287,12 +2287,12 @@ and Charlie Sievers (UC Davis) for "dynamical_matrix" and "third_order" **Supporting info:** -* src/PHONON: filenames -> commands -* src/PHONON/README +* ``src/PHONON``: filenames -> commands +* ``src/PHONON/README`` * :doc:`fix phonon ` * :doc:`dynamical_matrix ` * :doc:`third_order ` -* examples/PACKAGES/phonon +* ``examples/PACKAGES/phonon`` ---------- @@ -2318,10 +2318,10 @@ try to load the contained plugins automatically at start-up. **Supporting info:** -* src/PLUGIN: filenames -> commands +* ``src/PLUGIN``: filenames -> commands * :doc:`plugin command ` * :doc:`Information on writing plugins ` -* examples/plugin +* ``examples/plugin`` ---------- @@ -2347,10 +2347,10 @@ This package has :ref:`specific installation instructions ` on the :doc: **Supporting info:** -* src/PLUMED/README -* lib/plumed/README +* ``src/PLUMED/README`` +* ``lib/plumed/README`` * :doc:`fix plumed ` -* examples/PACKAGES/plumed +* ``examples/PACKAGES/plumed`` ---------- @@ -2375,11 +2375,11 @@ This package has :ref:`specific installation instructions ` on the :doc:` **Supporting info:** -* src/POEMS: filenames -> commands -* src/POEMS/README -* lib/poems/README +* ``src/POEMS``: filenames -> commands +* ``src/POEMS/README`` +* ``lib/poems/README`` * :doc:`fix poems ` -* examples/rigid +* ``examples/rigid`` ---------- @@ -2398,9 +2398,9 @@ Matching methodology. **Supporting info:** -* src/PTM: filenames not starting with ptm\_ -> commands -* src/PTM: filenames starting with ptm\_ -> supporting code -* src/PTM/LICENSE +* ``src/PTM``: filenames not starting with ptm\_ -> commands +* ``src/PTM``: filenames starting with ptm\_ -> supporting code +* ``src/PTM/LICENSE`` * :doc:`compute ptm/atom ` ---------- @@ -2431,10 +2431,10 @@ This package has :ref:`specific installation instructions ` on the :doc: **Supporting info:** -* src/PYTHON: filenames -> commands +* ``src/PYTHON``: filenames -> commands * :doc:`Python call ` -* lib/python/README -* examples/python +* ``lib/python/README`` +* ``examples/python`` ---------- @@ -2451,10 +2451,10 @@ part of their formulation. **Supporting info:** -* src/QEQ: filenames -> commands +* ``src/QEQ``: filenames -> commands * :doc:`fix qeq/\* ` -* examples/qeq -* examples/streitz +* ``examples/qeq`` +* ``examples/streitz`` ---------- @@ -2494,12 +2494,12 @@ on the :doc:`Build extras ` page. **Supporting info:** -* src/QMMM: filenames -> commands -* src/QMMM/README -* lib/qmmm/README +* ``src/QMMM``: filenames -> commands +* ``src/QMMM/README`` +* ``lib/qmmm/README`` * :doc:`fix phonon ` -* lib/qmmm/example-ec/README -* lib/qmmm/example-mc/README +* ``lib/qmmm/example-ec/README`` +* ``lib/qmmm/example-mc/README`` ---------- @@ -2523,11 +2523,11 @@ simulation. **Supporting info:** -* src/QTB: filenames -> commands -* src/QTB/README +* ``src/QTB``: filenames -> commands +* ``src/QTB/README`` * :doc:`fix qtb ` * :doc:`fix qbmsst ` -* examples/PACKAGES/qtb +* ``examples/PACKAGES/qtb`` ---------- @@ -2553,10 +2553,10 @@ atoms, and using LAMMPS variables for input parameters. **Supporting info:** -* src/REACTION: filenames -> commands -* src/REACTION/README +* ``src/REACTION``: filenames -> commands +* ``src/REACTION/README`` * :doc:`fix bond/react ` -* examples/PACKAGES/reaction +* ``examples/PACKAGES/reaction`` * `2017 LAMMPS Workshop `_ * `2019 LAMMPS Workshop `_ * `2021 LAMMPS Workshop `_ @@ -2572,7 +2572,7 @@ REAXFF package **Contents:** A pair style which implements the ReaxFF potential in C/C++. ReaxFF -is a universal reactive force field. See the src/REAXFF/README file +is a universal reactive force field. See the ``src/REAXFF/README`` file for more info on differences between the two packages. Also two fixes for monitoring molecules as bonds are created and destroyed. @@ -2580,12 +2580,12 @@ for monitoring molecules as bonds are created and destroyed. **Supporting info:** -* src/REAXFF: filenames -> commands -* src/REAXFF/README +* ``src/REAXFF``: filenames -> commands +* ``src/REAXFF/README`` * :doc:`pair_style reaxff ` * :doc:`fix reaxff/bonds ` * :doc:`fix reaxff/species ` -* examples/reaxff +* ``examples/reaxff`` ---------- @@ -2607,7 +2607,7 @@ another set. **Supporting info:** -* src/REPLICA: filenames -> commands +* ``src/REPLICA``: filenames -> commands * :doc:`Howto replica ` * :doc:`neb ` * :doc:`prd ` @@ -2616,10 +2616,10 @@ another set. * :doc:`temper/npt `, * :doc:`temper/grem `, * :doc:`run_style verlet/split ` -* examples/neb -* examples/prd -* examples/tad -* examples/PACKAGES/grem +* ``examples/neb`` +* ``examples/prd`` +* ``examples/tad`` +* ``examples/PACKAGES/grem`` ---------- @@ -2645,7 +2645,7 @@ Thomas C. O'Connor (Carnegie Mellon University) **Supporting info:** -* src/RHEO filenames -> commands +* ``src/RHEO`` filenames -> commands * :doc:`Howto_rheo ` * :doc:`atom_style rheo ` * :doc:`atom_style rheo/thermal ` @@ -2658,7 +2658,7 @@ Thomas C. O'Connor (Carnegie Mellon University) * :doc:`fix rheo/viscosity ` * :doc:`pair_style rheo ` * :doc:`pair_style rheo/solid ` -* examples/rheo +* ``examples/rheo`` ---------- @@ -2676,13 +2676,13 @@ Also several computes which calculate properties of rigid bodies. **Supporting info:** -* src/RIGID: filenames -> commands +* ``src/RIGID``: filenames -> commands * :doc:`compute erotate/rigid ` * :doc:`fix shake ` * :doc:`fix rattle ` * :doc:`fix rigid/\* ` -* examples/ASPHERE -* examples/rigid +* ``examples/ASPHERE`` +* ``examples/rigid`` * bench/in.rhodo * https://www.lammps.org/movies.html#box * https://www.lammps.org/movies.html#star @@ -2717,11 +2717,11 @@ The SCAFACOS package requires that LAMMPS is build in :ref:`MPI parallel mode commands -* src/SCAFACOS/README +* ``src/SCAFACOS``: filenames -> commands +* ``src/SCAFACOS/README`` * :doc:`kspace_style scafacos ` * :doc:`kspace_modify ` -* examples/PACKAGES/scafacos +* ``examples/PACKAGES/scafacos`` ---------- @@ -2737,13 +2737,13 @@ a material. **Supporting info:** -* src/SHOCK: filenames -> commands +* ``src/SHOCK``: filenames -> commands * :doc:`fix append/atoms ` * :doc:`fix msst ` * :doc:`fix nphug ` * :doc:`fix wall/piston ` -* examples/hugoniostat -* examples/msst +* ``examples/hugoniostat`` +* ``examples/msst`` ---------- @@ -2764,11 +2764,11 @@ SMATB: Daniele Rapetti (Politecnico di Torino) **Supporting info:** -* src/SMTBQ: filenames -> commands -* src/SMTBQ/README +* ``src/SMTBQ``: filenames -> commands +* ``src/SMTBQ/README`` * :doc:`pair_style smtbq ` * :doc:`pair_style smatb `, :doc:`pair_style smatb/single ` -* examples/PACKAGES/smtbq +* ``examples/PACKAGES/smtbq`` ---------- @@ -2798,10 +2798,10 @@ Dynamics, Ernst Mach Institute, Germany). **Supporting info:** -* src/SPH: filenames -> commands -* src/SPH/README +* ``src/SPH``: filenames -> commands +* ``src/SPH/README`` * `doc/PDF/SPH_LAMMPS_userguide.pdf `_ -* examples/PACKAGES/sph +* ``examples/PACKAGES/sph`` * https://www.lammps.org/movies.html#sph ---------- @@ -2820,7 +2820,7 @@ the usual manner via MD. Various pair, fix, and compute styles. **Supporting info:** -* src/SPIN: filenames -> commands +* ``src/SPIN``: filenames -> commands * :doc:`Howto spins ` * :doc:`pair_style spin/dipole/cut ` * :doc:`pair_style spin/dipole/long ` @@ -2834,7 +2834,7 @@ the usual manner via MD. Various pair, fix, and compute styles. * :doc:`fix precession/spin ` * :doc:`compute spin ` * :doc:`neb/spin ` -* examples/SPIN +* ``examples/SPIN`` ---------- @@ -2851,11 +2851,11 @@ colloidal particles. **Supporting info:** -* src/SRD: filenames -> commands +* ``src/SRD``: filenames -> commands * :doc:`fix srd ` * :doc:`fix wall/srd ` -* examples/srd -* examples/ASPHERE +* ``examples/srd`` +* ``examples/ASPHERE`` * https://www.lammps.org/movies.html#tri * https://www.lammps.org/movies.html#line * https://www.lammps.org/movies.html#poly @@ -2877,10 +2877,10 @@ stress, etc) about individual interactions. **Supporting info:** -* src/TALLY: filenames -> commands -* src/TALLY/README +* ``src/TALLY``: filenames -> commands +* ``src/TALLY/README`` * :doc:`compute \*/tally ` -* examples/PACKAGES/tally +* ``examples/PACKAGES/tally`` ---------- @@ -2899,14 +2899,14 @@ supporting compute styles and an output option. **Supporting info:** -* src/UEF: filenames -> commands -* src/UEF/README +* ``src/UEF``: filenames -> commands +* ``src/UEF/README`` * :doc:`fix nvt/uef ` * :doc:`fix npt/uef ` * :doc:`compute pressure/uef ` * :doc:`compute temp/uef ` * :doc:`dump cfg/uef ` -* examples/uef +* ``examples/uef`` ---------- @@ -2935,11 +2935,11 @@ This package has :ref:`specific installation instructions ` on the :doc **Supporting info:** -* src/VORONOI: filenames -> commands -* src/VORONOI/README -* lib/voronoi/README +* ``src/VORONOI``: filenames -> commands +* ``src/VORONOI/README`` +* ``lib/voronoi/README`` * :doc:`compute voronoi/atom ` -* examples/voronoi +* ``examples/voronoi`` ---------- @@ -2969,9 +2969,9 @@ This package has :ref:`specific installation instructions ` on the :doc:`Bu **Supporting info:** -* src/VTK: filenames -> commands -* src/VTK/README -* lib/vtk/README +* ``src/VTK``: filenames -> commands +* ``src/VTK/README`` +* ``lib/vtk/README`` * :doc:`dump vtk ` ---------- @@ -3002,7 +3002,7 @@ which discuss the `QuickFF `_ methodology. **Supporting info:** -* src/YAFF/README +* ``src/YAFF/README`` * :doc:`angle_style cross ` * :doc:`angle_style mm3 ` * :doc:`bond_style mm3 ` @@ -3010,4 +3010,4 @@ which discuss the `QuickFF `_ methodology. * :doc:`improper_style sqdistharm ` * :doc:`pair_style mm3/switch3/coulgauss/long ` * :doc:`pair_style lj/switch3/coulgauss/long ` -* examples/PACKAGES/yaff +* ``examples/PACKAGES/yaff`` From 2db37c9a357041e24e2a994f09b8938b840c293a Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 16 Aug 2024 14:58:47 -0400 Subject: [PATCH 338/499] fix issues with compute smd/vol and related docs --- doc/src/compute_smd_rho.rst | 3 ++- doc/src/compute_smd_vol.rst | 7 ++++--- src/MACHDYN/compute_smd_vol.cpp | 15 ++++++++------- 3 files changed, 14 insertions(+), 11 deletions(-) diff --git a/doc/src/compute_smd_rho.rst b/doc/src/compute_smd_rho.rst index 8ecb09f318..5f6a9120a7 100644 --- a/doc/src/compute_smd_rho.rst +++ b/doc/src/compute_smd_rho.rst @@ -45,7 +45,8 @@ Restrictions """""""""""" This compute is part of the MACHDYN package. It is only enabled if -LAMMPS was built with that package. See the :doc:`Build package ` page for more info. +LAMMPS was built with that package. See the :doc:`Build package +` page for more info. Related commands """""""""""""""" diff --git a/doc/src/compute_smd_vol.rst b/doc/src/compute_smd_vol.rst index 94372c23ce..1955111be1 100644 --- a/doc/src/compute_smd_vol.rst +++ b/doc/src/compute_smd_vol.rst @@ -24,7 +24,7 @@ Description """"""""""" Define a computation that provides the per-particle volume and the sum -of the per-particle volumes of the group for which the fix is defined. +of the per-particle volumes of the group for which the compute is defined. See `this PDF guide `_ to using Smooth Mach Dynamics in LAMMPS. @@ -41,13 +41,14 @@ The per-particle vector values will be given in :doc:`units ` of volume. Additionally, the compute returns a scalar, which is the sum of the -per-particle volumes of the group for which the fix is defined. +per-particle volumes of the group for which the compute is defined. Restrictions """""""""""" This compute is part of the MACHDYN package. It is only enabled if -LAMMPS was built with that package. See the :doc:`Build package ` page for more info. +LAMMPS was built with that package. See the :doc:`Build package +` page for more info. Related commands """""""""""""""" diff --git a/src/MACHDYN/compute_smd_vol.cpp b/src/MACHDYN/compute_smd_vol.cpp index cc7dbe441f..4368e108bf 100644 --- a/src/MACHDYN/compute_smd_vol.cpp +++ b/src/MACHDYN/compute_smd_vol.cpp @@ -25,13 +25,14 @@ #include "compute_smd_vol.h" -#include #include "atom.h" -#include "update.h" -#include "modify.h" #include "comm.h" -#include "memory.h" #include "error.h" +#include "memory.h" +#include "modify.h" +#include "update.h" + +#include using namespace LAMMPS_NS; @@ -39,12 +40,12 @@ using namespace LAMMPS_NS; ComputeSMDVol::ComputeSMDVol(LAMMPS *lmp, int narg, char **arg) : Compute(lmp, narg, arg) { - if (narg != 3) - error->all(FLERR, "Illegal compute smd/volume command"); + if (narg != 3) error->all(FLERR, "Illegal compute smd/volume command"); if (atom->vfrac_flag != 1) - error->all(FLERR, "compute smd/volume command requires atom_style with density (e.g. smd)"); + error->all(FLERR, "compute smd/volume command requires atom_style with density (e.g. smd)"); scalar_flag = 1; + extscalar = 1; peratom_flag = 1; size_peratom_cols = 0; From 15127ad2e24c0df079c5d484fc1ef747d656c9e2 Mon Sep 17 00:00:00 2001 From: jtclemm Date: Fri, 16 Aug 2024 14:03:40 -0600 Subject: [PATCH 339/499] Last batch of edits --- doc/src/Howto_rheo.rst | 5 ----- doc/src/create_atoms.rst | 6 +++--- doc/src/create_box.rst | 2 +- doc/src/fix_rheo.rst | 17 +++-------------- doc/src/fix_rheo_viscosity.rst | 6 ------ 5 files changed, 7 insertions(+), 29 deletions(-) diff --git a/doc/src/Howto_rheo.rst b/doc/src/Howto_rheo.rst index 7696fbbae1..3667d88e3a 100644 --- a/doc/src/Howto_rheo.rst +++ b/doc/src/Howto_rheo.rst @@ -15,7 +15,6 @@ details of the system, or develop new capabilities. For instance, the numerics associated with calculating gradients, reproducing kernels, etc. are separated into distinct classes to simplify the development of new integration schemes which can call these calculations. Additional numerical details can be found in -:ref:`(Palermo) ` and :ref:`(Clemmer) `. Note, if you simply want to run a traditional SPH simulation, the :ref:`SPH package @@ -107,10 +106,6 @@ criteria for creating/deleting a bond or altering force calculations). ---------- -.. _howto_rheo_palermo: - -**(Palermo)** Palermo, Wolf, Clemmer, O'Connor, in preparation. - .. _howto_rheo_clemmer: **(Clemmer)** Clemmer, Pierce, O'Connor, Nevins, Jones, Lechman, Tencer, Appl. Math. Model., 130, 310-326 (2024). diff --git a/doc/src/create_atoms.rst b/doc/src/create_atoms.rst index 44f569548b..366f86e0a9 100644 --- a/doc/src/create_atoms.rst +++ b/doc/src/create_atoms.rst @@ -182,9 +182,9 @@ a simulation box which replicates that unit cell along each of the well as the atoms created by this command with their per-atom information (e.g. coordinates, velocities) are converted (rotated) from general to restricted triclinic form when the two commands are - invoked. The ` doc page also discusses other - LAMMPS commands which can input/output general triclinic - representations of the simulation box and per-atom data. + invoked. The :doc:`Howto_triclinic ` doc page also + discusses other LAMMPS commands which can input/output general + triclinic representations of the simulation box and per-atom data. The *box* style will fill the entire general triclinic box with particles on the lattice, as explained above. diff --git a/doc/src/create_box.rst b/doc/src/create_box.rst index 062fa2b360..2c07eb136c 100644 --- a/doc/src/create_box.rst +++ b/doc/src/create_box.rst @@ -13,7 +13,7 @@ Syntax * N = # of atom types to use in this simulation * region-ID = ID of region to use as simulation domain or NULL for general triclinic box -* alo,ahi,blo,bhi,clo,chi = multipliers on a1,a2,a3 vectors defined by :doc"`lattice ` command (only when region-ID = NULL) +* alo,ahi,blo,bhi,clo,chi = multipliers on a1,a2,a3 vectors defined by :doc:`lattice ` command (only when region-ID = NULL) * zero or more keyword/value pairs may be appended * keyword = *bond/types* or *angle/types* or *dihedral/types* or *improper/types* or *extra/bond/per/atom* or *extra/angle/per/atom* or *extra/dihedral/per/atom* or *extra/improper/per/atom* or *extra/special/per/atom* diff --git a/doc/src/fix_rheo.rst b/doc/src/fix_rheo.rst index c9bf0a7aa0..3c7f8449c7 100644 --- a/doc/src/fix_rheo.rst +++ b/doc/src/fix_rheo.rst @@ -47,10 +47,8 @@ Description .. versionadded:: TBD Perform time integration for RHEO particles, updating positions, velocities, -and densities. For a detailed breakdown of the integration timestep and -numerical details, see :ref:`(Palermo) `. For an -overview of other features available in the RHEO package, see -:doc:`the RHEO howto `. +and densities. For an overview of other features available in the RHEO package, +see :doc:`the RHEO howto `. The type of kernel is specified using *kstyle* and the cutoff is *cut*. Four kernels are currently available. The *quintic* kernel is a standard quintic @@ -73,12 +71,7 @@ and velocity of solid particles are alternatively reconstructed for every fluid-solid interaction to ensure no-slip and pressure-balanced boundaries. This is done by estimating the location of the fluid-solid interface and extrapolating fluid particle properties across the interface to calculate a -temporary apparent density and velocity for a solid particle. The numerical -details are the same as those described in -:ref:`(Palermo) ` except there is an additional -restriction that the reconstructed solid density cannot be less than the -equilibrium density. This prevents fluid particles from sticking to solid -surfaces. +temporary apparent density and velocity for a solid particle. A modified form of Fickian particle shifting can be enabled with the *shift* keyword. This effectively shifts particle positions to generate a @@ -171,10 +164,6 @@ Default ---------- -.. _rheo_palermo: - -**(Palermo)** Palermo, Wolf, Clemmer, O'Connor, in preparation. - .. _fix_rheo_hu: **(Hu)** Hu, and Adams J. Comp. Physics, 213, 844-861 (2006). diff --git a/doc/src/fix_rheo_viscosity.rst b/doc/src/fix_rheo_viscosity.rst index 5eca39dcdd..1d78975cde 100644 --- a/doc/src/fix_rheo_viscosity.rst +++ b/doc/src/fix_rheo_viscosity.rst @@ -72,8 +72,6 @@ is assigned. This implies a value of .. math:: \tau_0 = \eta \dot{\gamma}_0 - K \dot{\gamma}_0^N -as further discussed in :ref:`(Palermo) `. - Restart, fix_modify, output, run start/stop, minimize info """"""""""""""""""""""""""""""""""""""""""""""""""""""""""" @@ -111,7 +109,3 @@ Default none ---------- - -.. _rheo_palermo2: - -**(Palermo)** Palermo, Wolf, Clemmer, O'Connor, in preparation. From 9c2c8045cb7821bc9323964f9b56c171860c8e53 Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Fri, 16 Aug 2024 14:09:32 -0600 Subject: [PATCH 340/499] docs: update speed section --- doc/src/Speed_bench.rst | 16 ++--- doc/src/Speed_gpu.rst | 37 ++++++----- doc/src/Speed_intel.rst | 125 +++++++++++++++++++----------------- doc/src/Speed_kokkos.rst | 128 +++++++++++++++++++++++-------------- doc/src/Speed_omp.rst | 29 +++++---- doc/src/Speed_packages.rst | 41 +++++++----- 6 files changed, 215 insertions(+), 161 deletions(-) diff --git a/doc/src/Speed_bench.rst b/doc/src/Speed_bench.rst index aa6128894a..3fbd989796 100644 --- a/doc/src/Speed_bench.rst +++ b/doc/src/Speed_bench.rst @@ -15,7 +15,7 @@ The 5 standard problems are as follow: #. LJ = atomic fluid, Lennard-Jones potential with 2.5 sigma cutoff (55 neighbors per atom), NVE integration #. Chain = bead-spring polymer melt of 100-mer chains, FENE bonds and LJ - pairwise interactions with a 2\^(1/6) sigma cutoff (5 neighbors per + pairwise interactions with a :math:`2^{\frac{1}{6}}` sigma cutoff (5 neighbors per atom), NVE integration #. EAM = metallic solid, Cu EAM potential with 4.95 Angstrom cutoff (45 neighbors per atom), NVE integration @@ -29,19 +29,19 @@ The 5 standard problems are as follow: Input files for these 5 problems are provided in the bench directory of the LAMMPS distribution. Each has 32,000 atoms and runs for 100 timesteps. The size of the problem (number of atoms) can be varied -using command-line switches as described in the bench/README file. +using command-line switches as described in the ``bench/README`` file. This is an easy way to test performance and either strong or weak scalability on your machine. -The bench directory includes a few log.\* files that show performance -of these 5 problems on 1 or 4 cores of Linux desktop. The bench/FERMI -and bench/KEPLER directories have input files and scripts and instructions +The bench directory includes a few ``log.*`` files that show performance +of these 5 problems on 1 or 4 cores of Linux desktop. The ``bench/FERMI`` +and ``bench/KEPLER`` directories have input files and scripts and instructions for running the same (or similar) problems using OpenMP or GPU or Xeon -Phi acceleration options. See the README files in those directories and the +Phi acceleration options. See the ``README`` files in those directories and the :doc:`Accelerator packages ` pages for instructions on how to build LAMMPS and run on that kind of hardware. -The bench/POTENTIALS directory has input files which correspond to the +The ``bench/POTENTIALS`` directory has input files which correspond to the table of results on the `Potentials `_ section of the Benchmarks web page. So you can also run those test problems on @@ -50,7 +50,7 @@ your machine. The `billion-atom `_ section of the Benchmarks web page has performance data for very large benchmark runs of simple Lennard-Jones (LJ) models, which use the -bench/in.lj input script. +``bench/in.lj`` input script. ---------- diff --git a/doc/src/Speed_gpu.rst b/doc/src/Speed_gpu.rst index 8eac8b9c21..42bd8bf059 100644 --- a/doc/src/Speed_gpu.rst +++ b/doc/src/Speed_gpu.rst @@ -38,10 +38,10 @@ to have an NVIDIA GPU and install the corresponding NVIDIA CUDA toolkit software on your system (this is only tested on Linux and unsupported on Windows): -* Check if you have an NVIDIA GPU: cat /proc/driver/nvidia/gpus/\*/information +* Check if you have an NVIDIA GPU: ``cat /proc/driver/nvidia/gpus/\*/information`` * Go to https://developer.nvidia.com/cuda-downloads * Install a driver and toolkit appropriate for your system (SDK is not necessary) -* Run lammps/lib/gpu/nvc_get_devices (after building the GPU library, see below) to +* Run ``lammps/lib/gpu/nvc_get_devices`` (after building the GPU library, see below) to list supported devices and properties To compile and use this package in OpenCL mode, you currently need @@ -51,7 +51,7 @@ installed. There can be multiple of them for the same or different hardware (GPUs, CPUs, Accelerators) installed at the same time. OpenCL refers to those as 'platforms'. The GPU library will try to auto-select the best suitable platform, but this can be overridden using the platform option of the :doc:`package ` -command. run lammps/lib/gpu/ocl_get_devices to get a list of available +command. run ``lammps/lib/gpu/ocl_get_devices`` to get a list of available platforms and devices with a suitable ICD available. To compile and use this package for Intel GPUs, OpenCL or the Intel oneAPI @@ -63,7 +63,7 @@ provides optimized C++, MPI, and many other libraries and tools. See: If you do not have a discrete GPU card installed, this package can still provide significant speedups on some CPUs that include integrated GPUs. Additionally, for many macs, OpenCL is already included with the OS and Makefiles are available -in the lib/gpu directory. +in the ``lib/gpu`` directory. To compile and use this package in HIP mode, you have to have the AMD ROCm software installed. Versions of ROCm older than 3.5 are currently deprecated @@ -94,31 +94,36 @@ shared by 4 MPI tasks. The GPU package also has limited support for OpenMP for both multi-threading and vectorization of routines that are run on the CPUs. This requires that the GPU library and LAMMPS are built with flags to -enable OpenMP support (e.g. -fopenmp). Some styles for time integration +enable OpenMP support (e.g. ``-fopenmp``). Some styles for time integration are also available in the GPU package. These run completely on the CPUs in full double precision, but exploit multi-threading and vectorization for faster performance. -Use the "-sf gpu" :doc:`command-line switch `, which will -automatically append "gpu" to styles that support it. Use the "-pk -gpu Ng" :doc:`command-line switch ` to set Ng = # of -GPUs/node to use. If Ng is 0, the number is selected automatically as +Use the ``-sf gpu`` :doc:`command-line switch `, which will +automatically append "gpu" to styles that support it. Use the ``-pk +gpu Ng`` :doc:`command-line switch ` to set ``Ng`` = # of +GPUs/node to use. If ``Ng`` is 0, the number is selected automatically as the number of matching GPUs that have the highest number of compute cores. .. code-block:: bash - lmp_machine -sf gpu -pk gpu 1 -in in.script # 1 MPI task uses 1 GPU - mpirun -np 12 lmp_machine -sf gpu -pk gpu 2 -in in.script # 12 MPI tasks share 2 GPUs on a single 16-core (or whatever) node - mpirun -np 48 -ppn 12 lmp_machine -sf gpu -pk gpu 2 -in in.script # ditto on 4 16-core nodes + # 1 MPI task uses 1 GPU + lmp_machine -sf gpu -pk gpu 1 -in in.script -Note that if the "-sf gpu" switch is used, it also issues a default + # 12 MPI tasks share 2 GPUs on a single 16-core (or whatever) node + mpirun -np 12 lmp_machine -sf gpu -pk gpu 2 -in in.script + + # ditto on 4 16-core nodes + mpirun -np 48 -ppn 12 lmp_machine -sf gpu -pk gpu 2 -in in.script + +Note that if the ``-sf gpu`` switch is used, it also issues a default :doc:`package gpu 0 ` command, which will result in automatic selection of the number of GPUs to use. -Using the "-pk" switch explicitly allows for setting of the number of +Using the ``-pk`` switch explicitly allows for setting of the number of GPUs/node to use and additional options. Its syntax is the same as -the "package gpu" command. See the :doc:`package ` +the ``package gpu`` command. See the :doc:`package ` command page for details, including the default values used for all its options if it is not specified. @@ -141,7 +146,7 @@ Use the :doc:`suffix gpu ` command, or you can explicitly add an pair_style lj/cut/gpu 2.5 You must also use the :doc:`package gpu ` command to enable the -GPU package, unless the "-sf gpu" or "-pk gpu" :doc:`command-line switches ` were used. It specifies the number of +GPU package, unless the ``-sf gpu`` or ``-pk gpu`` :doc:`command-line switches ` were used. It specifies the number of GPUs/node to use, as well as other options. **Speed-ups to expect:** diff --git a/doc/src/Speed_intel.rst b/doc/src/Speed_intel.rst index e3c3fc01f7..dd6c27b4e7 100644 --- a/doc/src/Speed_intel.rst +++ b/doc/src/Speed_intel.rst @@ -41,7 +41,7 @@ precision mode. Performance improvements are shown compared to LAMMPS *without using other acceleration packages* as these are under active development (and subject to performance changes). The measurements were performed using the input files available in -the src/INTEL/TEST directory with the provided run script. +the ``src/INTEL/TEST`` directory with the provided run script. These are scalable in size; the results given are with 512K particles (524K for Liquid Crystal). Most of the simulations are standard LAMMPS benchmarks (indicated by the filename extension in @@ -56,7 +56,7 @@ Results are speedups obtained on Intel Xeon E5-2697v4 processors Knights Landing), and Intel Xeon Gold 6148 processors (code-named Skylake) with "June 2017" LAMMPS built with Intel Parallel Studio 2017 update 2. Results are with 1 MPI task per physical core. See -*src/INTEL/TEST/README* for the raw simulation rates and +``src/INTEL/TEST/README`` for the raw simulation rates and instructions to reproduce. ---------- @@ -82,9 +82,9 @@ order of operations compared to LAMMPS without acceleration: * The *newton* setting applies to all atoms, not just atoms shared between MPI tasks * Vectorization can change the order for adding pairwise forces -* When using the -DLMP_USE_MKL_RNG define (all included intel optimized +* When using the ``-DLMP_USE_MKL_RNG`` define (all included intel optimized makefiles do) at build time, the random number generator for - dissipative particle dynamics (pair style dpd/intel) uses the Mersenne + dissipative particle dynamics (``pair style dpd/intel``) uses the Mersenne Twister generator included in the Intel MKL library (that should be more robust than the default Masaglia random number generator) @@ -106,36 +106,36 @@ LAMMPS should be built with the INTEL package installed. Simulations should be run with 1 MPI task per physical *core*, not *hardware thread*\ . -* Edit src/MAKE/OPTIONS/Makefile.intel_cpu_intelmpi as necessary. -* Set the environment variable KMP_BLOCKTIME=0 -* "-pk intel 0 omp $t -sf intel" added to LAMMPS command-line -* $t should be 2 for Intel Xeon CPUs and 2 or 4 for Intel Xeon Phi +* Edit ``src/MAKE/OPTIONS/Makefile.intel_cpu_intelmpi`` as necessary. +* Set the environment variable ``KMP_BLOCKTIME=0`` +* ``-pk intel 0 omp $t -sf intel`` added to LAMMPS command-line +* ``$t`` should be 2 for Intel Xeon CPUs and 2 or 4 for Intel Xeon Phi * For some of the simple 2-body potentials without long-range electrostatics, performance and scalability can be better with - the "newton off" setting added to the input script -* For simulations on higher node counts, add "processors \* \* \* grid - numa" to the beginning of the input script for better scalability -* If using *kspace_style pppm* in the input script, add - "kspace_modify diff ad" for better performance + the ``newton off`` setting added to the input script +* For simulations on higher node counts, add ``processors * * * grid + numa`` to the beginning of the input script for better scalability +* If using ``kspace_style pppm`` in the input script, add + ``kspace_modify diff ad`` for better performance For Intel Xeon Phi CPUs: * Runs should be performed using MCDRAM. -For simulations using *kspace_style pppm* on Intel CPUs supporting +For simulations using ``kspace_style pppm`` on Intel CPUs supporting AVX-512: -* Add "kspace_modify diff ad" to the input script +* Add ``kspace_modify diff ad`` to the input script * The command-line option should be changed to - "-pk intel 0 omp $r lrt yes -sf intel" where $r is the number of + ``-pk intel 0 omp $r lrt yes -sf intel`` where ``$r`` is the number of threads minus 1. -* Do not use thread affinity (set KMP_AFFINITY=none) -* The "newton off" setting may provide better scalability +* Do not use thread affinity (set ``KMP_AFFINITY=none``) +* The ``newton off`` setting may provide better scalability For Intel Xeon Phi co-processors (Offload): -* Edit src/MAKE/OPTIONS/Makefile.intel_co-processor as necessary -* "-pk intel N omp 1" added to command-line where N is the number of +* Edit ``src/MAKE/OPTIONS/Makefile.intel_co-processor`` as necessary +* ``-pk intel N omp 1`` added to command-line where ``N`` is the number of co-processors per node. ---------- @@ -209,7 +209,7 @@ See the :ref:`Build extras ` page for instructions. Some additional details are covered here. For building with make, several example Makefiles for building with -the Intel compiler are included with LAMMPS in the src/MAKE/OPTIONS/ +the Intel compiler are included with LAMMPS in the ``src/MAKE/OPTIONS/`` directory: .. code-block:: bash @@ -239,35 +239,35 @@ However, if you do not have co-processors on your system, building without offload support will produce a smaller binary. The general requirements for Makefiles with the INTEL package -are as follows. When using Intel compilers, "-restrict" is required -and "-qopenmp" is highly recommended for CCFLAGS and LINKFLAGS. -CCFLAGS should include "-DLMP_INTEL_USELRT" (unless POSIX Threads -are not supported in the build environment) and "-DLMP_USE_MKL_RNG" +are as follows. When using Intel compilers, ``-restrict`` is required +and ``-qopenmp`` is highly recommended for ``CCFLAGS`` and ``LINKFLAGS``. +``CCFLAGS`` should include ``-DLMP_INTEL_USELRT`` (unless POSIX Threads +are not supported in the build environment) and ``-DLMP_USE_MKL_RNG`` (unless Intel Math Kernel Library (MKL) is not available in the build -environment). For Intel compilers, LIB should include "-ltbbmalloc" -or if the library is not available, "-DLMP_INTEL_NO_TBB" can be added -to CCFLAGS. For builds supporting offload, "-DLMP_INTEL_OFFLOAD" is -required for CCFLAGS and "-qoffload" is required for LINKFLAGS. Other -recommended CCFLAG options for best performance are "-O2 -fno-alias --ansi-alias -qoverride-limits fp-model fast=2 -no-prec-div". +environment). For Intel compilers, ``LIB`` should include ``-ltbbmalloc`` +or if the library is not available, ``-DLMP_INTEL_NO_TBB`` can be added +to ``CCFLAGS``. For builds supporting offload, ``-DLMP_INTEL_OFFLOAD`` is +required for ``CCFLAGS`` and ``-qoffload`` is required for ``LINKFLAGS``. Other +recommended ``CCFLAG`` options for best performance are ``-O2 -fno-alias +-ansi-alias -qoverride-limits fp-model fast=2 -no-prec-div``. .. note:: - See the src/INTEL/README file for additional flags that + See the ``src/INTEL/README`` file for additional flags that might be needed for best performance on Intel server processors code-named "Skylake". .. note:: The vectorization and math capabilities can differ depending on - the CPU. For Intel compilers, the "-x" flag specifies the type of - processor for which to optimize. "-xHost" specifies that the compiler + the CPU. For Intel compilers, the ``-x`` flag specifies the type of + processor for which to optimize. ``-xHost`` specifies that the compiler should build for the processor used for compiling. For Intel Xeon Phi - x200 series processors, this option is "-xMIC-AVX512". For fourth - generation Intel Xeon (v4/Broadwell) processors, "-xCORE-AVX2" should - be used. For older Intel Xeon processors, "-xAVX" will perform best + x200 series processors, this option is ``-xMIC-AVX512``. For fourth + generation Intel Xeon (v4/Broadwell) processors, ``-xCORE-AVX2`` should + be used. For older Intel Xeon processors, ``-xAVX`` will perform best in general for the different simulations in LAMMPS. The default - in most of the example Makefiles is to use "-xHost", however this + in most of the example Makefiles is to use ``-xHost``, however this should not be used when cross-compiling. Running LAMMPS with the INTEL package @@ -304,11 +304,11 @@ almost all cases. uniform. Unless disabled at build time, affinity for MPI tasks and OpenMP threads on the host (CPU) will be set by default on the host *when using offload to a co-processor*\ . In this case, it is unnecessary - to use other methods to control affinity (e.g. taskset, numactl, - I_MPI_PIN_DOMAIN, etc.). This can be disabled with the *no_affinity* + to use other methods to control affinity (e.g. ``taskset``, ``numactl``, + ``I_MPI_PIN_DOMAIN``, etc.). This can be disabled with the *no_affinity* option to the :doc:`package intel ` command or by disabling the - option at build time (by adding -DINTEL_OFFLOAD_NOAFFINITY to the - CCFLAGS line of your Makefile). Disabling this option is not + option at build time (by adding ``-DINTEL_OFFLOAD_NOAFFINITY`` to the + ``CCFLAGS`` line of your Makefile). Disabling this option is not recommended, especially when running on a machine with Intel Hyper-Threading technology disabled. @@ -316,7 +316,7 @@ Run with the INTEL package from the command line """"""""""""""""""""""""""""""""""""""""""""""""""""" To enable INTEL optimizations for all available styles used in -the input script, the "-sf intel" :doc:`command-line switch ` can be used without any requirement for +the input script, the ``-sf intel`` :doc:`command-line switch ` can be used without any requirement for editing the input script. This switch will automatically append "intel" to styles that support it. It also invokes a default command: :doc:`package intel 1 `. This package command is used to set @@ -329,15 +329,15 @@ will be used with automatic balancing of work between the CPU and the co-processor. You can specify different options for the INTEL package by using -the "-pk intel Nphi" :doc:`command-line switch ` with -keyword/value pairs as specified in the documentation. Here, Nphi = # +the ``-pk intel Nphi`` :doc:`command-line switch ` with +keyword/value pairs as specified in the documentation. Here, ``Nphi`` = # of Xeon Phi co-processors/node (ignored without offload support). Common options to the INTEL package include *omp* to -override any OMP_NUM_THREADS setting and specify the number of OpenMP +override any ``OMP_NUM_THREADS`` setting and specify the number of OpenMP threads, *mode* to set the floating-point precision mode, and *lrt* to enable Long-Range Thread mode as described below. See the :doc:`package intel ` command for details, including the default values used for all its options if not specified, and how to set the number -of OpenMP threads via the OMP_NUM_THREADS environment variable if +of OpenMP threads via the ``OMP_NUM_THREADS`` environment variable if desired. Examples (see documentation for your MPI/Machine for differences in @@ -345,8 +345,13 @@ launching MPI applications): .. code-block:: bash - mpirun -np 72 -ppn 36 lmp_machine -sf intel -in in.script # 2 nodes, 36 MPI tasks/node, $OMP_NUM_THREADS OpenMP Threads - mpirun -np 72 -ppn 36 lmp_machine -sf intel -in in.script -pk intel 0 omp 2 mode double # Don't use any co-processors that might be available, use 2 OpenMP threads for each task, use double precision + # 2 nodes, 36 MPI tasks/node, $OMP_NUM_THREADS OpenMP Threads + mpirun -np 72 -ppn 36 lmp_machine -sf intel -in in.script + + # Don't use any co-processors that might be available, + # use 2 OpenMP threads for each task, use double precision + mpirun -np 72 -ppn 36 lmp_machine -sf intel -in in.script \ + -pk intel 0 omp 2 mode double Or run with the INTEL package by editing an input script """"""""""""""""""""""""""""""""""""""""""""""""""""""""""""" @@ -386,19 +391,19 @@ Long-Range Thread (LRT) mode is an option to the :doc:`package intel ` with SMT. It generates an extra pthread for each MPI task. The thread is dedicated to performing some of the PPPM calculations and MPI communications. This feature requires setting the pre-processor flag --DLMP_INTEL_USELRT in the makefile when compiling LAMMPS. It is unset -in the default makefiles (\ *Makefile.mpi* and *Makefile.serial*\ ) but +``-DLMP_INTEL_USELRT`` in the makefile when compiling LAMMPS. It is unset +in the default makefiles (``Makefile.mpi`` and ``Makefile.serial``) but it is set in all makefiles tuned for the INTEL package. On Intel Xeon Phi x200 series CPUs, the LRT feature will likely improve performance, even on a single node. On Intel Xeon processors, using this mode might result in better performance when using multiple nodes, depending on the specific machine configuration. To enable LRT mode, specify that the number of OpenMP threads is one less than would -normally be used for the run and add the "lrt yes" option to the "-pk" +normally be used for the run and add the ``lrt yes`` option to the ``-pk`` command-line suffix or "package intel" command. For example, if a run would normally perform best with "-pk intel 0 omp 4", instead use -"-pk intel 0 omp 3 lrt yes". When using LRT, you should set the -environment variable "KMP_AFFINITY=none". LRT mode is not supported +``-pk intel 0 omp 3 lrt yes``. When using LRT, you should set the +environment variable ``KMP_AFFINITY=none``. LRT mode is not supported when using offload. .. note:: @@ -411,12 +416,12 @@ Not all styles are supported in the INTEL package. You can mix the INTEL package with styles from the :doc:`OPT ` package or the :doc:`OPENMP package `. Of course, this requires that these packages were installed at build time. This can -performed automatically by using "-sf hybrid intel opt" or "-sf hybrid -intel omp" command-line options. Alternatively, the "opt" and "omp" +performed automatically by using ``-sf hybrid intel opt`` or ``-sf hybrid +intel omp`` command-line options. Alternatively, the "opt" and "omp" suffixes can be appended manually in the input script. For the latter, the :doc:`package omp ` command must be in the input script or -the "-pk omp Nt" :doc:`command-line switch ` must be used -where Nt is the number of OpenMP threads. The number of OpenMP threads +the ``-pk omp Nt`` :doc:`command-line switch ` must be used +where ``Nt`` is the number of OpenMP threads. The number of OpenMP threads should not be set differently for the different packages. Note that the :doc:`suffix hybrid intel omp ` command can also be used within the input script to automatically append the "omp" suffix to @@ -436,7 +441,7 @@ alternative to LRT mode and the two cannot be used together. Currently, when using Intel MPI with Intel Xeon Phi x200 series CPUs, better performance might be obtained by setting the -environment variable "I_MPI_SHM_LMT=shm" for Linux kernels that do +environment variable ``I_MPI_SHM_LMT=shm`` for Linux kernels that do not yet have full support for AVX-512. Runs on Intel Xeon Phi x200 series processors will always perform better using MCDRAM. Please consult your system documentation for the best approach to specify @@ -515,7 +520,7 @@ per MPI task. Additionally, an offload timing summary is printed at the end of each run. When offloading, the frequency for :doc:`atom sorting ` is changed to 1 so that the per-atom data is effectively sorted at every rebuild of the neighbor lists. All the available co-processor threads on each Phi will be divided among MPI -tasks, unless the *tptask* option of the "-pk intel" :doc:`command-line switch ` is used to limit the co-processor threads per +tasks, unless the ``tptask`` option of the ``-pk intel`` :doc:`command-line switch ` is used to limit the co-processor threads per MPI task. Restrictions diff --git a/doc/src/Speed_kokkos.rst b/doc/src/Speed_kokkos.rst index 41ae4a4dfb..40e748c9fe 100644 --- a/doc/src/Speed_kokkos.rst +++ b/doc/src/Speed_kokkos.rst @@ -48,7 +48,7 @@ version 23 November 2023 and Kokkos version 4.2. Kokkos requires using a compiler that supports the c++17 standard. For some compilers, it may be necessary to add a flag to enable c++17 support. - For example, the GNU compiler uses the -std=c++17 flag. For a list of + For example, the GNU compiler uses the ``-std=c++17`` flag. For a list of compilers that have been tested with the Kokkos library, see the `requirements document of the Kokkos Wiki `_. @@ -111,14 +111,21 @@ for CPU acceleration, assuming one or more 16-core nodes. .. code-block:: bash - mpirun -np 16 lmp_kokkos_mpi_only -k on -sf kk -in in.lj # 1 node, 16 MPI tasks/node, no multi-threading - mpirun -np 2 -ppn 1 lmp_kokkos_omp -k on t 16 -sf kk -in in.lj # 2 nodes, 1 MPI task/node, 16 threads/task - mpirun -np 2 lmp_kokkos_omp -k on t 8 -sf kk -in in.lj # 1 node, 2 MPI tasks/node, 8 threads/task - mpirun -np 32 -ppn 4 lmp_kokkos_omp -k on t 4 -sf kk -in in.lj # 8 nodes, 4 MPI tasks/node, 4 threads/task + # 1 node, 16 MPI tasks/node, no multi-threading + mpirun -np 16 lmp_kokkos_mpi_only -k on -sf kk -in in.lj -To run using the KOKKOS package, use the "-k on", "-sf kk" and "-pk -kokkos" :doc:`command-line switches ` in your mpirun -command. You must use the "-k on" :doc:`command-line switch ` to enable the KOKKOS package. It takes + # 2 nodes, 1 MPI task/node, 16 threads/task + mpirun -np 2 -ppn 1 lmp_kokkos_omp -k on t 16 -sf kk -in in.lj + + # 1 node, 2 MPI tasks/node, 8 threads/task + mpirun -np 2 lmp_kokkos_omp -k on t 8 -sf kk -in in.lj + + # 8 nodes, 4 MPI tasks/node, 4 threads/task + mpirun -np 32 -ppn 4 lmp_kokkos_omp -k on t 4 -sf kk -in in.lj + +To run using the KOKKOS package, use the ``-k on``, ``-sf kk`` and ``-pk +kokkos`` :doc:`command-line switches ` in your ``mpirun`` +command. You must use the ``-k on`` :doc:`command-line switch ` to enable the KOKKOS package. It takes additional arguments for hardware settings appropriate to your system. For OpenMP use: @@ -126,18 +133,18 @@ For OpenMP use: -k on t Nt -The "t Nt" option specifies how many OpenMP threads per MPI task to -use with a node. The default is Nt = 1, which is MPI-only mode. Note +The ``t Nt`` option specifies how many OpenMP threads per MPI task to +use with a node. The default is ``Nt`` = 1, which is MPI-only mode. Note that the product of MPI tasks \* OpenMP threads/task should not exceed the physical number of cores (on a node), otherwise performance will suffer. If Hyper-Threading (HT) is enabled, then the product of MPI tasks \* OpenMP threads/task should not exceed the physical number of -cores \* hardware threads. The "-k on" switch also issues a -"package kokkos" command (with no additional arguments) which sets +cores \* hardware threads. The ``-k on`` switch also issues a +``package kokkos`` command (with no additional arguments) which sets various KOKKOS options to default values, as discussed on the :doc:`package ` command doc page. -The "-sf kk" :doc:`command-line switch ` will automatically +The ``-sf kk`` :doc:`command-line switch ` will automatically append the "/kk" suffix to styles that support it. In this manner no modification to the input script is needed. Alternatively, one can run with the KOKKOS package by editing the input script as described @@ -146,20 +153,22 @@ below. .. note:: When using a single OpenMP thread, the Kokkos Serial back end (i.e. - Makefile.kokkos_mpi_only) will give better performance than the OpenMP - back end (i.e. Makefile.kokkos_omp) because some of the overhead to make + ``Makefile.kokkos_mpi_only``) will give better performance than the OpenMP + back end (i.e. ``Makefile.kokkos_omp``) because some of the overhead to make the code thread-safe is removed. .. note:: - Use the "-pk kokkos" :doc:`command-line switch ` to + Use the ``-pk kokkos`` :doc:`command-line switch ` to change the default :doc:`package kokkos ` options. See its doc page for details and default settings. Experimenting with its options can provide a speed-up for specific calculations. For example: .. code-block:: bash - mpirun -np 16 lmp_kokkos_mpi_only -k on -sf kk -pk kokkos newton on neigh half comm no -in in.lj # Newton on, Half neighbor list, non-threaded comm + # Newton on, Half neighbor list, non-threaded comm + mpirun -np 16 lmp_kokkos_mpi_only -k on -sf kk \ + -pk kokkos newton on neigh half comm no -in in.lj If the :doc:`newton ` command is used in the input script, it can also override the Newton flag defaults. @@ -172,7 +181,7 @@ small numbers of threads (i.e. 8 or less) but does increase memory footprint and is not scalable to large numbers of threads. An alternative to data duplication is to use thread-level atomic operations which do not require data duplication. The use of atomic operations can -be enforced by compiling LAMMPS with the "-DLMP_KOKKOS_USE_ATOMICS" +be enforced by compiling LAMMPS with the ``-DLMP_KOKKOS_USE_ATOMICS`` pre-processor flag. Most but not all Kokkos-enabled pair_styles support data duplication. Alternatively, full neighbor lists avoid the need for duplication or atomic operations but require more compute operations per @@ -190,10 +199,13 @@ they do not migrate during a simulation. If you are not certain MPI tasks are being bound (check the defaults for your MPI installation), binding can be forced with these flags: -.. parsed-literal:: +.. code-block:: bash - OpenMPI 1.8: mpirun -np 2 --bind-to socket --map-by socket ./lmp_openmpi ... - Mvapich2 2.0: mpiexec -np 2 --bind-to socket --map-by socket ./lmp_mvapich ... + # OpenMPI 1.8 + mpirun -np 2 --bind-to socket --map-by socket ./lmp_openmpi ... + + # Mvapich2 2.0 + mpiexec -np 2 --bind-to socket --map-by socket ./lmp_mvapich ... For binding threads with KOKKOS OpenMP, use thread affinity environment variables to force binding. With OpenMP 3.1 (gcc 4.7 or later, intel 12 @@ -222,15 +234,24 @@ Examples of mpirun commands that follow these rules are shown below. .. code-block:: bash - # Running on an Intel KNL node with 68 cores (272 threads/node via 4x hardware threading): - mpirun -np 64 lmp_kokkos_phi -k on t 4 -sf kk -in in.lj # 1 node, 64 MPI tasks/node, 4 threads/task - mpirun -np 66 lmp_kokkos_phi -k on t 4 -sf kk -in in.lj # 1 node, 66 MPI tasks/node, 4 threads/task - mpirun -np 32 lmp_kokkos_phi -k on t 8 -sf kk -in in.lj # 1 node, 32 MPI tasks/node, 8 threads/task - mpirun -np 512 -ppn 64 lmp_kokkos_phi -k on t 4 -sf kk -in in.lj # 8 nodes, 64 MPI tasks/node, 4 threads/task + # Running on an Intel KNL node with 68 cores + # (272 threads/node via 4x hardware threading): -The -np setting of the mpirun command sets the number of MPI -tasks/node. The "-k on t Nt" command-line switch sets the number of -threads/task as Nt. The product of these two values should be N, i.e. + # 1 node, 64 MPI tasks/node, 4 threads/task + mpirun -np 64 lmp_kokkos_phi -k on t 4 -sf kk -in in.lj + + # 1 node, 66 MPI tasks/node, 4 threads/task + mpirun -np 66 lmp_kokkos_phi -k on t 4 -sf kk -in in.lj + + # 1 node, 32 MPI tasks/node, 8 threads/task + mpirun -np 32 lmp_kokkos_phi -k on t 8 -sf kk -in in.lj + + # 8 nodes, 64 MPI tasks/node, 4 threads/task + mpirun -np 512 -ppn 64 lmp_kokkos_phi -k on t 4 -sf kk -in in.lj + +The ``-np`` setting of the mpirun command sets the number of MPI +tasks/node. The ``-k on t Nt`` command-line switch sets the number of +threads/task as ``Nt``. The product of these two values should be N, i.e. 256 or 264. .. note:: @@ -240,7 +261,7 @@ threads/task as Nt. The product of these two values should be N, i.e. flag to "on" for both pairwise and bonded interactions. This will typically be best for many-body potentials. For simpler pairwise potentials, it may be faster to use a "full" neighbor list with - Newton flag to "off". Use the "-pk kokkos" :doc:`command-line switch + Newton flag to "off". Use the ``-pk kokkos`` :doc:`command-line switch ` to change the default :doc:`package kokkos ` options. See its documentation page for details and default settings. Experimenting with its options can provide a speed-up for @@ -248,8 +269,12 @@ threads/task as Nt. The product of these two values should be N, i.e. .. code-block:: bash - mpirun -np 64 lmp_kokkos_phi -k on t 4 -sf kk -pk kokkos comm host -in in.reax # Newton on, half neighbor list, threaded comm - mpirun -np 64 lmp_kokkos_phi -k on t 4 -sf kk -pk kokkos newton off neigh full comm no -in in.lj # Newton off, full neighbor list, non-threaded comm + # Newton on, half neighbor list, threaded comm + mpirun -np 64 lmp_kokkos_phi -k on t 4 -sf kk -pk kokkos comm host -in in.reax + + # Newton off, full neighbor list, non-threaded comm + mpirun -np 64 lmp_kokkos_phi -k on t 4 -sf kk \ + -pk kokkos newton off neigh full comm no -in in.lj .. note:: @@ -266,8 +291,8 @@ threads/task as Nt. The product of these two values should be N, i.e. Running on GPUs ^^^^^^^^^^^^^^^ -Use the "-k" :doc:`command-line switch ` to specify the -number of GPUs per node. Typically the -np setting of the mpirun command +Use the ``-k`` :doc:`command-line switch ` to specify the +number of GPUs per node. Typically the ``-np`` setting of the ``mpirun`` command should set the number of MPI tasks/node to be equal to the number of physical GPUs on the node. You can assign multiple MPI tasks to the same GPU with the KOKKOS package, but this is usually only faster if some @@ -290,8 +315,11 @@ one or more nodes, each with two GPUs: .. code-block:: bash - mpirun -np 2 lmp_kokkos_cuda_openmpi -k on g 2 -sf kk -in in.lj # 1 node, 2 MPI tasks/node, 2 GPUs/node - mpirun -np 32 -ppn 2 lmp_kokkos_cuda_openmpi -k on g 2 -sf kk -in in.lj # 16 nodes, 2 MPI tasks/node, 2 GPUs/node (32 GPUs total) + # 1 node, 2 MPI tasks/node, 2 GPUs/node + mpirun -np 2 lmp_kokkos_cuda_openmpi -k on g 2 -sf kk -in in.lj + + # 16 nodes, 2 MPI tasks/node, 2 GPUs/node (32 GPUs total) + mpirun -np 32 -ppn 2 lmp_kokkos_cuda_openmpi -k on g 2 -sf kk -in in.lj .. note:: @@ -303,7 +331,7 @@ one or more nodes, each with two GPUs: neighbor lists and setting the Newton flag to "on" may be faster. For many pair styles, setting the neighbor binsize equal to twice the CPU default value will give speedup, which is the default when running on - GPUs. Use the "-pk kokkos" :doc:`command-line switch ` + GPUs. Use the ``-pk kokkos`` :doc:`command-line switch ` to change the default :doc:`package kokkos ` options. See its documentation page for details and default settings. Experimenting with its options can provide a speed-up for @@ -311,7 +339,9 @@ one or more nodes, each with two GPUs: .. code-block:: bash - mpirun -np 2 lmp_kokkos_cuda_openmpi -k on g 2 -sf kk -pk kokkos newton on neigh half binsize 2.8 -in in.lj # Newton on, half neighbor list, set binsize = neighbor ghost cutoff + # Newton on, half neighbor list, set binsize = neighbor ghost cutoff + mpirun -np 2 lmp_kokkos_cuda_openmpi -k on g 2 -sf kk \ + -pk kokkos newton on neigh half binsize 2.8 -in in.lj .. note:: @@ -329,7 +359,7 @@ one or more nodes, each with two GPUs: more), the creation of the atom map (required for molecular systems) on the GPU can slow down significantly or run out of GPU memory and thus slow down the whole calculation or cause a crash. You can use - the "-pk kokkos atom/map no" :doc:`command-line switch ` + the ``-pk kokkos atom/map no`` :doc:`command-line switch ` of the :doc:`package kokkos atom/map no ` command to create the atom map on the CPU instead. @@ -346,20 +376,20 @@ one or more nodes, each with two GPUs: .. note:: To get an accurate timing breakdown between time spend in pair, - kspace, etc., you must set the environment variable CUDA_LAUNCH_BLOCKING=1. + kspace, etc., you must set the environment variable ``CUDA_LAUNCH_BLOCKING=1``. However, this will reduce performance and is not recommended for production runs. Run with the KOKKOS package by editing an input script ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ -Alternatively the effect of the "-sf" or "-pk" switches can be +Alternatively the effect of the ``-sf`` or ``-pk`` switches can be duplicated by adding the :doc:`package kokkos ` or :doc:`suffix kk ` commands to your input script. The discussion above for building LAMMPS with the KOKKOS package, the ``mpirun`` or ``mpiexec`` command, and setting appropriate thread properties are the same. -You must still use the "-k on" :doc:`command-line switch ` +You must still use the ``-k on`` :doc:`command-line switch ` to enable the KOKKOS package, and specify its additional arguments for hardware options appropriate to your system, as documented above. @@ -378,7 +408,7 @@ wish to change any of its option defaults, as set by the "-k on" With the KOKKOS package, both OpenMP multi-threading and GPUs can be compiled and used together in a few special cases. In the makefile for -the conventional build, the KOKKOS_DEVICES variable must include both, +the conventional build, the ``KOKKOS_DEVICES`` variable must include both, "Cuda" and "OpenMP", as is the case for ``/src/MAKE/OPTIONS/Makefile.kokkos_cuda_mpi``. .. code-block:: bash @@ -390,14 +420,14 @@ in the ``kokkos-cuda.cmake`` CMake preset file. .. code-block:: bash - cmake ../cmake -DKokkos_ENABLE_CUDA=yes -DKokkos_ENABLE_OPENMP=yes + cmake -DKokkos_ENABLE_CUDA=yes -DKokkos_ENABLE_OPENMP=yes ../cmake The suffix "/kk" is equivalent to "/kk/device", and for Kokkos CUDA, -using the "-sf kk" in the command line gives the default CUDA version +using the ``-sf kk`` in the command line gives the default CUDA version everywhere. However, if the "/kk/host" suffix is added to a specific style in the input script, the Kokkos OpenMP (CPU) version of that specific style will be used instead. Set the number of OpenMP threads -as "t Nt" and the number of GPUs as "g Ng" +as ``t Nt`` and the number of GPUs as ``g Ng`` .. parsed-literal:: @@ -409,7 +439,7 @@ For example, the command to run with 1 GPU and 8 OpenMP threads is then: mpiexec -np 1 lmp_kokkos_cuda_openmpi -in in.lj -k on g 1 t 8 -sf kk -Conversely, if the "-sf kk/host" is used in the command line and then +Conversely, if the ``-sf kk/host`` is used in the command line and then the "/kk" or "/kk/device" suffix is added to a specific style in your input script, then only that specific style will run on the GPU while everything else will run on the CPU in OpenMP mode. Note that the @@ -418,11 +448,11 @@ special case: A kspace style and/or molecular topology (bonds, angles, etc.) running on the host CPU can overlap with a pair style running on the -GPU. First compile with "--default-stream per-thread" added to CCFLAGS +GPU. First compile with ``--default-stream per-thread`` added to ``CCFLAGS`` in the Kokkos CUDA Makefile. Then explicitly use the "/kk/host" suffix for kspace and bonds, angles, etc. in the input file and the "kk" suffix (equal to "kk/device") on the command line. Also make -sure the environment variable CUDA_LAUNCH_BLOCKING is not set to "1" +sure the environment variable ``CUDA_LAUNCH_BLOCKING`` is not set to "1" so CPU/GPU overlap can occur. Performance to expect diff --git a/doc/src/Speed_omp.rst b/doc/src/Speed_omp.rst index 9e14bdf2aa..bf0744f0f4 100644 --- a/doc/src/Speed_omp.rst +++ b/doc/src/Speed_omp.rst @@ -28,32 +28,39 @@ These examples assume one or more 16-core nodes. .. code-block:: bash - env OMP_NUM_THREADS=16 lmp_omp -sf omp -in in.script # 1 MPI task, 16 threads according to OMP_NUM_THREADS - lmp_mpi -sf omp -in in.script # 1 MPI task, no threads, optimized kernels - mpirun -np 4 lmp_omp -sf omp -pk omp 4 -in in.script # 4 MPI tasks, 4 threads/task - mpirun -np 32 -ppn 4 lmp_omp -sf omp -pk omp 4 -in in.script # 8 nodes, 4 MPI tasks/node, 4 threads/task + # 1 MPI task, 16 threads according to OMP_NUM_THREADS + env OMP_NUM_THREADS=16 lmp_omp -sf omp -in in.script + + # 1 MPI task, no threads, optimized kernels + lmp_mpi -sf omp -in in.script + + # 4 MPI tasks, 4 threads/task + mpirun -np 4 lmp_omp -sf omp -pk omp 4 -in in.script + + # 8 nodes, 4 MPI tasks/node, 4 threads/task + mpirun -np 32 -ppn 4 lmp_omp -sf omp -pk omp 4 -in in.script The ``mpirun`` or ``mpiexec`` command sets the total number of MPI tasks used by LAMMPS (one or multiple per compute node) and the number of MPI tasks used per node. E.g. the mpirun command in MPICH does this via -its -np and -ppn switches. Ditto for OpenMPI via -np and -npernode. +its ``-np`` and ``-ppn`` switches. Ditto for OpenMPI via ``-np`` and ``-npernode``. You need to choose how many OpenMP threads per MPI task will be used by the OPENMP package. Note that the product of MPI tasks \* threads/task should not exceed the physical number of cores (on a node), otherwise performance will suffer. -As in the lines above, use the "-sf omp" :doc:`command-line switch `, which will automatically append "omp" to -styles that support it. The "-sf omp" switch also issues a default +As in the lines above, use the ``-sf omp`` :doc:`command-line switch `, which will automatically append "omp" to +styles that support it. The ``-sf omp`` switch also issues a default :doc:`package omp 0 ` command, which will set the number of -threads per MPI task via the OMP_NUM_THREADS environment variable. +threads per MPI task via the ``OMP_NUM_THREADS`` environment variable. -You can also use the "-pk omp Nt" :doc:`command-line switch `, to explicitly set Nt = # of OpenMP threads +You can also use the ``-pk omp Nt`` :doc:`command-line switch `, to explicitly set ``Nt`` = # of OpenMP threads per MPI task to use, as well as additional options. Its syntax is the same as the :doc:`package omp ` command whose page gives details, including the default values used if it is not specified. It also gives more details on how to set the number of threads via the -OMP_NUM_THREADS environment variable. +``OMP_NUM_THREADS`` environment variable. Or run with the OPENMP package by editing an input script """"""""""""""""""""""""""""""""""""""""""""""""""""""""""" @@ -71,7 +78,7 @@ Use the :doc:`suffix omp ` command, or you can explicitly add an You must also use the :doc:`package omp ` command to enable the OPENMP package. When you do this you also specify how many threads per MPI task to use. The command page explains other options and -how to set the number of threads via the OMP_NUM_THREADS environment +how to set the number of threads via the ``OMP_NUM_THREADS`` environment variable. Speed-up to expect diff --git a/doc/src/Speed_packages.rst b/doc/src/Speed_packages.rst index f5ce57b94a..7d3e17ad1d 100644 --- a/doc/src/Speed_packages.rst +++ b/doc/src/Speed_packages.rst @@ -80,23 +80,30 @@ it provides, follow these general steps. Details vary from package to package and are explained in the individual accelerator doc pages, listed above: -+--------------------------------------------------------------------------------------------------------------------------------+----------------------------------------------------------------------+ -| build the accelerator library | only for GPU package | -+--------------------------------------------------------------------------------------------------------------------------------+----------------------------------------------------------------------+ -| install the accelerator package | make yes-opt, make yes-intel, etc | -+--------------------------------------------------------------------------------------------------------------------------------+----------------------------------------------------------------------+ -| add compile/link flags to Makefile.machine in src/MAKE | only for INTEL, KOKKOS, OPENMP, OPT packages | -+--------------------------------------------------------------------------------------------------------------------------------+----------------------------------------------------------------------+ -| re-build LAMMPS | make machine | -+--------------------------------------------------------------------------------------------------------------------------------+----------------------------------------------------------------------+ -| prepare and test a regular LAMMPS simulation | lmp_machine -in in.script; mpirun -np 32 lmp_machine -in in.script | -+--------------------------------------------------------------------------------------------------------------------------------+----------------------------------------------------------------------+ -| enable specific accelerator support via '-k on' :doc:`command-line switch `, | only needed for KOKKOS package | -+--------------------------------------------------------------------------------------------------------------------------------+----------------------------------------------------------------------+ -| set any needed options for the package via "-pk" :doc:`command-line switch ` or :doc:`package ` command, | only if defaults need to be changed | -+--------------------------------------------------------------------------------------------------------------------------------+----------------------------------------------------------------------+ -| use accelerated styles in your input via "-sf" :doc:`command-line switch ` or :doc:`suffix ` command | lmp_machine -in in.script -sf gpu | -+--------------------------------------------------------------------------------------------------------------------------------+----------------------------------------------------------------------+ ++-----------------------------------------------------------+---------------------------------------------+ +| build the accelerator library | only for GPU package | ++-----------------------------------------------------------+---------------------------------------------+ +| install the accelerator package | ``make yes-opt``, ``make yes-intel``, etc | ++-----------------------------------------------------------+---------------------------------------------+ +| add compile/link flags to ``Makefile.machine`` | only for INTEL, KOKKOS, OPENMP, | +| in ``src/MAKE`` | OPT packages | ++-----------------------------------------------------------+---------------------------------------------+ +| re-build LAMMPS | ``make machine`` | ++-----------------------------------------------------------+---------------------------------------------+ +| prepare and test a regular LAMMPS simulation | ``lmp_machine -in in.script;`` | +| | ``mpirun -np 32 lmp_machine -in in.script`` | ++-----------------------------------------------------------+---------------------------------------------+ +| enable specific accelerator support via ``-k on`` | only needed for KOKKOS package | +| :doc:`command-line switch ` | | ++-----------------------------------------------------------+---------------------------------------------+ +| set any needed options for the package via ``-pk`` | only if defaults need to be changed | +| :doc:`command-line switch ` or | | +| :doc:`package ` command | | ++-----------------------------------------------------------+---------------------------------------------+ +| use accelerated styles in your input via ``-sf`` | ``lmp_machine -in in.script -sf gpu`` | +| :doc:`command-line switch ` or | | +| :doc:`suffix ` command | | ++-----------------------------------------------------------+---------------------------------------------+ Note that the first 4 steps can be done as a single command with suitable make command invocations. This is discussed on the From 5111170d8f55328b447332b4649c6d005cb0599b Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 16 Aug 2024 16:10:36 -0400 Subject: [PATCH 341/499] modernize access to fixes and flag incompatible wall fixes --- src/COLLOID/pair_brownian.cpp | 21 ++++++++------- src/COLLOID/pair_brownian_poly.cpp | 23 ++++++++-------- src/COLLOID/pair_lubricate.cpp | 32 ++++++++++++----------- src/COLLOID/pair_lubricateU.cpp | 24 ++++++++--------- src/COLLOID/pair_lubricateU_poly.cpp | 22 +++++++++------- src/COLLOID/pair_lubricate_poly.cpp | 39 ++++++++++++---------------- 6 files changed, 81 insertions(+), 80 deletions(-) diff --git a/src/COLLOID/pair_brownian.cpp b/src/COLLOID/pair_brownian.cpp index 39432ca61b..1b136cf703 100644 --- a/src/COLLOID/pair_brownian.cpp +++ b/src/COLLOID/pair_brownian.cpp @@ -476,15 +476,18 @@ void PairBrownian::init_style() // are re-calculated at every step. flagdeform = flagwall = 0; - for (int i = 0; i < modify->nfix; i++) { - if (strcmp(modify->fix[i]->style, "deform") == 0) - flagdeform = 1; - else if (strstr(modify->fix[i]->style, "wall") != nullptr) { - if (flagwall) error->all(FLERR, "Cannot use multiple fix wall commands with pair brownian"); - flagwall = 1; // Walls exist - wallfix = dynamic_cast(modify->fix[i]); - if (wallfix->xflag) flagwall = 2; // Moving walls exist - } + wallfix = nullptr; + + if (modify->get_fix_by_style("^deform").size() > 0) flagdeform = 1; + auto fixes = modify->get_fix_by_style("^wall"); + if (fixes.size() > 1) + error->all(FLERR, "Cannot use multiple fix wall commands with pair brownian"); + else if (fixes.size() == 1) { + wallfix = dynamic_cast(fixes[0]); + if (!wallfix) + error->all(FLERR, "Fix {} is not compatible with pair brownian", fixes[0]->style); + flagwall = 1; + if (wallfix->xflag) flagwall = 2; // Moving walls exist } // set the isotropic constants depending on the volume fraction diff --git a/src/COLLOID/pair_brownian_poly.cpp b/src/COLLOID/pair_brownian_poly.cpp index 99cebe3792..b7f7b8dfa5 100644 --- a/src/COLLOID/pair_brownian_poly.cpp +++ b/src/COLLOID/pair_brownian_poly.cpp @@ -345,17 +345,18 @@ void PairBrownianPoly::init_style() // are re-calculated at every step. flagdeform = flagwall = 0; - for (int i = 0; i < modify->nfix; i++) { - if (strcmp(modify->fix[i]->style,"deform") == 0) - flagdeform = 1; - else if (strstr(modify->fix[i]->style,"wall") != nullptr) { - if (flagwall) - error->all(FLERR, - "Cannot use multiple fix wall commands with pair brownian"); - flagwall = 1; // Walls exist - wallfix = dynamic_cast(modify->fix[i]); - if (wallfix->xflag) flagwall = 2; // Moving walls exist - } + wallfix = nullptr; + + if (modify->get_fix_by_style("^deform").size() > 0) flagdeform = 1; + auto fixes = modify->get_fix_by_style("^wall"); + if (fixes.size() > 1) + error->all(FLERR, "Cannot use multiple fix wall commands with pair brownian/poly"); + else if (fixes.size() == 1) { + wallfix = dynamic_cast(fixes[0]); + if (!wallfix) + error->all(FLERR, "Fix {} is not compatible with pair brownian/poly", fixes[0]->style); + flagwall = 1; + if (wallfix->xflag) flagwall = 2; // Moving walls exist } // set the isotropic constants that depend on the volume fraction diff --git a/src/COLLOID/pair_lubricate.cpp b/src/COLLOID/pair_lubricate.cpp index 99a544cd7f..14e587e5f8 100644 --- a/src/COLLOID/pair_lubricate.cpp +++ b/src/COLLOID/pair_lubricate.cpp @@ -558,21 +558,23 @@ void PairLubricate::init_style() // are re-calculated at every step. shearing = flagdeform = flagwall = 0; - for (int i = 0; i < modify->nfix; i++) { - if (strcmp(modify->fix[i]->style,"deform") == 0) { - shearing = flagdeform = 1; - if ((dynamic_cast(modify->fix[i]))->remapflag != Domain::V_REMAP) - error->all(FLERR,"Using pair lubricate with inconsistent " - "fix deform remap option"); - } - if (strstr(modify->fix[i]->style,"wall") != nullptr) { - if (flagwall) - error->all(FLERR, - "Cannot use multiple fix wall commands with pair lubricate"); - flagwall = 1; // Walls exist - wallfix = dynamic_cast(modify->fix[i]); - if (wallfix->xflag) flagwall = 2; // Moving walls exist - } + + auto fixes = modify->get_fix_by_style("^deform"); + if (fixes.size() > 0) { + shearing = flagdeform = 1; + auto *myfix = dynamic_cast(fixes[0]); + if (myfix && (myfix->remapflag != Domain::V_REMAP)) + error->all(FLERR,"Using pair lubricate with inconsistent fix deform remap option"); + } + fixes = modify->get_fix_by_style("^wall"); + if (fixes.size() > 1) + error->all(FLERR, "Cannot use multiple fix wall commands with pair lubricate"); + else if (fixes.size() == 1) { + wallfix = dynamic_cast(fixes[0]); + if (!wallfix) + error->all(FLERR, "Fix {} is not compatible with pair lubricate", fixes[0]->style); + flagwall = 1; + if (wallfix->xflag) flagwall = 2; // Moving walls exist } // set the isotropic constants that depend on the volume fraction diff --git a/src/COLLOID/pair_lubricateU.cpp b/src/COLLOID/pair_lubricateU.cpp index f97a5b34c7..7a240c3bb9 100644 --- a/src/COLLOID/pair_lubricateU.cpp +++ b/src/COLLOID/pair_lubricateU.cpp @@ -1790,18 +1790,18 @@ void PairLubricateU::init_style() // are re-calculated at every step. flagdeform = flagwall = 0; - for (int i = 0; i < modify->nfix; i++) { - if (strcmp(modify->fix[i]->style,"deform") == 0) - flagdeform = 1; - else if (strstr(modify->fix[i]->style,"wall") != nullptr) { - if (flagwall) - error->all(FLERR, - "Cannot use multiple fix wall commands with " - "pair lubricateU"); - flagwall = 1; // Walls exist - wallfix = dynamic_cast(modify->fix[i]); - if (wallfix->xflag) flagwall = 2; // Moving walls exist - } + wallfix = nullptr; + + if (modify->get_fix_by_style("^deform").size() > 0) flagdeform = 1; + auto fixes = modify->get_fix_by_style("^wall"); + if (fixes.size() > 1) + error->all(FLERR, "Cannot use multiple fix wall commands with pair lubricateU"); + else if (fixes.size() == 1) { + wallfix = dynamic_cast(fixes[0]); + if (!wallfix) + error->all(FLERR, "Fix {} is not compatible with pair lubricateU", fixes[0]->style); + flagwall = 1; + if (wallfix->xflag) flagwall = 2; // Moving walls exist } // set the isotropic constants depending on the volume fraction diff --git a/src/COLLOID/pair_lubricateU_poly.cpp b/src/COLLOID/pair_lubricateU_poly.cpp index cc98656524..234033255d 100644 --- a/src/COLLOID/pair_lubricateU_poly.cpp +++ b/src/COLLOID/pair_lubricateU_poly.cpp @@ -1152,16 +1152,18 @@ void PairLubricateUPoly::init_style() // are re-calculated at every step. flagdeform = flagwall = 0; - for (int i = 0; i < modify->nfix; i++) { - if (strcmp(modify->fix[i]->style,"deform") == 0) - flagdeform = 1; - else if (strstr(modify->fix[i]->style,"wall") != nullptr) { - if (flagwall) - error->all(FLERR, "Cannot use multiple fix wall commands with pair lubricateU/poly"); - flagwall = 1; // Walls exist - wallfix = dynamic_cast(modify->fix[i]); - if (wallfix->xflag) flagwall = 2; // Moving walls exist - } + wallfix = nullptr; + + if (modify->get_fix_by_style("^deform").size() > 0) flagdeform = 1; + auto fixes = modify->get_fix_by_style("^wall"); + if (fixes.size() > 1) + error->all(FLERR, "Cannot use multiple fix wall commands with pair lubricateU/poly"); + else if (fixes.size() == 1) { + wallfix = dynamic_cast(fixes[0]); + if (!wallfix) + error->all(FLERR, "Fix {} is not compatible with pair lubricateU/poly", fixes[0]->style); + flagwall = 1; + if (wallfix->xflag) flagwall = 2; // Moving walls exist } // set the isotropic constants depending on the volume fraction diff --git a/src/COLLOID/pair_lubricate_poly.cpp b/src/COLLOID/pair_lubricate_poly.cpp index 33f32f3ad2..f5f55d0389 100644 --- a/src/COLLOID/pair_lubricate_poly.cpp +++ b/src/COLLOID/pair_lubricate_poly.cpp @@ -457,30 +457,23 @@ void PairLubricatePoly::init_style() // are re-calculated at every step. shearing = flagdeform = flagwall = 0; - for (int i = 0; i < modify->nfix; i++) { - if (strcmp(modify->fix[i]->style,"deform") == 0) { - shearing = flagdeform = 1; - if ((dynamic_cast(modify->fix[i]))->remapflag != Domain::V_REMAP) - error->all(FLERR,"Using pair lubricate with inconsistent " - "fix deform remap option"); - } - if (strstr(modify->fix[i]->style,"wall") != nullptr) { - if (flagwall) - error->all(FLERR, - "Cannot use multiple fix wall commands with " - "pair lubricate/poly"); - flagwall = 1; // Walls exist - wallfix = dynamic_cast(modify->fix[i]); - if (wallfix->xflag) flagwall = 2; // Moving walls exist - } - if (strstr(modify->fix[i]->style,"wall") != nullptr) { - flagwall = 1; // Walls exist - if ((dynamic_cast(modify->fix[i]))->xflag) { - flagwall = 2; // Moving walls exist - wallfix = dynamic_cast(modify->fix[i]); - } - } + auto fixes = modify->get_fix_by_style("^deform"); + if (fixes.size() > 0) { + shearing = flagdeform = 1; + auto *myfix = dynamic_cast(fixes[0]); + if (myfix && (myfix->remapflag != Domain::V_REMAP)) + error->all(FLERR,"Using pair lubricate/poly with inconsistent fix deform remap option"); + } + fixes = modify->get_fix_by_style("^wall"); + if (fixes.size() > 1) + error->all(FLERR, "Cannot use multiple fix wall commands with pair lubricate/poly"); + else if (fixes.size() == 1) { + wallfix = dynamic_cast(fixes[0]); + if (!wallfix) + error->all(FLERR, "Fix {} is not compatible with pair lubricate/poly", fixes[0]->style); + flagwall = 1; + if (wallfix->xflag) flagwall = 2; // Moving walls exist } double vol_T; From a2fa7d68d7237c4393a83d5e33f163732c09ed94 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 16 Aug 2024 16:29:45 -0400 Subject: [PATCH 342/499] update docs to make wall fix restrictions more explicit --- doc/src/pair_brownian.rst | 42 ++++++++++------- doc/src/pair_lubricate.rst | 25 +++++----- doc/src/pair_lubricateU.rst | 94 +++++++++++++++++++++---------------- 3 files changed, 93 insertions(+), 68 deletions(-) diff --git a/doc/src/pair_brownian.rst b/doc/src/pair_brownian.rst index 162187210d..9fec789ba0 100644 --- a/doc/src/pair_brownian.rst +++ b/doc/src/pair_brownian.rst @@ -48,11 +48,13 @@ torques on finite-size spherical particles. The former requires monodisperse spherical particles; the latter allows for polydisperse spherical particles. -These pair styles are designed to be used with either the :doc:`pair_style lubricate ` or :doc:`pair_style lubricateU ` commands to provide thermostatting -when dissipative lubrication forces are acting. Thus the parameters -*mu*, *flaglog*, *flagfld*, *cutinner*, and *cutoff* should be -specified consistent with the settings in the lubrication pair styles. -For details, refer to either of the lubrication pair styles. +These pair styles are designed to be used with either the +:doc:`pair_style lubricate ` or :doc:`pair_style +lubricateU ` commands to provide thermostatting when +dissipative lubrication forces are acting. Thus the parameters *mu*, +*flaglog*, *flagfld*, *cutinner*, and *cutoff* should be specified +consistent with the settings in the lubrication pair styles. For +details, refer to either of the lubrication pair styles. The *t_target* setting is used to specify the target temperature of the system. The random number *seed* is used to generate random @@ -85,25 +87,26 @@ must be specified. Mixing, shift, table, tail correction, restart, rRESPA info """"""""""""""""""""""""""""""""""""""""""""""""""""""""""" -For atom type pairs I,J and I != J, the two cutoff distances for this -pair style can be mixed. The default mix value is *geometric*\ . See +For atom type pairs I,J and I != J, the two cutoff distances for these +pair styles can be mixed. The default mix value is *geometric*\ . See the "pair_modify" command for details. -This pair style does not support the :doc:`pair_modify ` +These pair styles do not support the :doc:`pair_modify ` shift option for the energy of the pair interaction. The :doc:`pair_modify ` table option is not relevant -for this pair style. +for these pair styles. -This pair style does not support the :doc:`pair_modify ` +These pair styles do not support the :doc:`pair_modify ` tail option for adding long-range tail corrections to energy and pressure. -This pair style writes its information to :doc:`binary restart files `, so pair_style and pair_coeff commands do not need -to be specified in an input script that reads a restart file. +These pair styles write their information to :doc:`binary restart files +`, so pair_style and pair_coeff commands do not need to be +specified in an input script that reads a restart file. -This pair style can only be used via the *pair* keyword of the -:doc:`run_style respa ` command. It does not support the +These pair styles can only be used via the *pair* keyword of the +:doc:`run_style respa ` command. They do not support the *inner*, *middle*, *outer* keywords. ---------- @@ -111,14 +114,21 @@ This pair style can only be used via the *pair* keyword of the Restrictions """""""""""" -These styles are part of the COLLOID package. They are only enabled -if LAMMPS was built with that package. See the :doc:`Build package ` page for more info. +These styles are part of the COLLOID package. They are only enabled if +LAMMPS was built with that package. See the :doc:`Build package +` page for more info. Only spherical monodisperse particles are allowed for pair_style brownian. Only spherical particles are allowed for pair_style brownian/poly. +These pair styles are only compatible with the following wall fixes: +doc:`fix wall/lj93, fix wall/lj126, fix wall/lj1043, fix wall/colloid, +fix wall/harmonic, fix wall/lepton, fix wall/morse, fix wall/table +`. + + Related commands """""""""""""""" diff --git a/doc/src/pair_lubricate.rst b/doc/src/pair_lubricate.rst index 49872c31f2..94007ccaa2 100644 --- a/doc/src/pair_lubricate.rst +++ b/doc/src/pair_lubricate.rst @@ -104,10 +104,12 @@ as long as *flagVF* is set to 1 (default). .. note:: - When using the FLD terms, these pair styles are designed to be - used with explicit time integration and a correspondingly small - timestep. Thus either :doc:`fix nve/sphere ` or :doc:`fix nve/asphere ` should be used for time integration. - To perform implicit FLD, see the :doc:`pair_style lubricateU ` command. + When using the FLD terms, these pair styles are designed to be used + with explicit time integration and a correspondingly small timestep. + Thus either :doc:`fix nve/sphere ` or :doc:`fix + nve/asphere ` should be used for time integration. + To perform implicit FLD, see the :doc:`pair_style lubricateU + ` command. Style *lubricate* requires monodisperse spherical particles; style *lubricate/poly* allows for polydisperse spherical particles. @@ -123,17 +125,18 @@ hydrodynamic interactions accordingly. Volume changes due to fix deform are accounted for when computing the volume fraction corrections to R_FU. -When computing the volume fraction corrections to R_FU, the presence -of walls (whether moving or stationary) will affect the volume -fraction available to colloidal particles. This is currently accounted -for with the following types of walls: :doc:`wall/lj93 `, +When computing the volume fraction corrections to R_FU, the presence of +walls (whether moving or stationary) will affect the volume fraction +available to colloidal particles. This is currently accounted for with +the following types of walls: :doc:`wall/lj93 `, :doc:`wall/lj126 `, :doc:`wall/colloid `, and :doc:`wall/harmonic `. For these wall styles, the correct volume fraction will be used when walls do not coincide with the box boundary, as well as when walls move and thereby cause a change in the -volume fraction. Other wall styles will still work, but they will -result in the volume fraction being computed based on the box -boundaries. +volume fraction. Other wall styles may still work, but they will result +in the volume fraction being computed based on the box boundaries. +Several wall styles are not compatible with these pair styles and using +them will result in an error. Since lubrication forces are dissipative, it is usually desirable to thermostat the system at a constant temperature. If Brownian motion diff --git a/doc/src/pair_lubricateU.rst b/doc/src/pair_lubricateU.rst index 2706291da1..8920985ca3 100644 --- a/doc/src/pair_lubricateU.rst +++ b/doc/src/pair_lubricateU.rst @@ -97,27 +97,28 @@ corrections to R_FU are included if *flagVF* is set to 1 (default). F\ *rest* represents the forces and torques due to all other types of interactions, e.g. Brownian, electrostatic etc. Note that this -algorithm neglects the inertial terms, thereby removing the -restriction of resolving the small interial time scale, which may not -be of interest for colloidal particles. This pair style solves for -the velocity such that the hydrodynamic force balances all other types -of forces, thereby resulting in a net zero force (zero inertia limit). -When defining this pair style, it must be defined last so that when -this style is invoked all other types of forces have already been -computed. For the same reason, it won't work if additional non-pair -styles are defined (such as bond or Kspace forces) as they are -calculated in LAMMPS after the pairwise interactions have been -computed. +algorithm neglects the inertial terms, thereby removing the restriction +of resolving the small interial time scale, which may not be of interest +for colloidal particles. These pair styles solve for the velocity such +that the hydrodynamic force balances all other types of forces, thereby +resulting in a net zero force (zero inertia limit). When defining these +pair styles, they must be defined last so that when these styles are +invoked all other types of forces have already been computed. For the +same reason, they won't work if additional non-pair styles are defined +(such as bond or Kspace forces) as they are calculated in LAMMPS after +the pairwise interactions have been computed. .. note:: - When using these styles, the these pair styles are designed to - be used with implicit time integration and a correspondingly larger - timestep. Thus either :doc:`fix nve/noforce ` should - be used for spherical particles defined via :doc:`atom_style sphere ` or :doc:`fix nve/asphere/noforce ` should be used for - spherical particles defined via :doc:`atom_style ellipsoid `. This is because the velocity and angular - momentum of each particle is set by the pair style, and should not be - reset by the time integration fix. + When using these styles, the pair styles are designed to be used with + implicit time integration and a correspondingly larger timestep. + Thus either :doc:`fix nve/noforce ` should be used + for spherical particles defined via :doc:`atom_style sphere + ` or :doc:`fix nve/asphere/noforce + ` should be used for spherical particles + defined via :doc:`atom_style ellipsoid `. This is + because the velocity and angular momentum of each particle is set by + the pair style, and should not be reset by the time integration fix. Style *lubricateU* requires monodisperse spherical particles; style *lubricateU/poly* allows for polydisperse spherical particles. @@ -128,17 +129,20 @@ hydrodynamic interactions accordingly. Volume changes due to fix deform are accounted for when computing the volume fraction corrections to R_FU. -When computing the volume fraction corrections to R_FU, the presence -of walls (whether moving or stationary) will affect the volume -fraction available to colloidal particles. This is currently accounted -for with the following types of walls: :doc:`wall/lj93 `, +When computing the volume fraction corrections to R_FU, the presence of +walls (whether moving or stationary) will affect the volume fraction +available to colloidal particles. This is currently accounted for with +the following types of walls: :doc:`wall/lj93 `, :doc:`wall/lj126 `, :doc:`wall/colloid `, and :doc:`wall/harmonic `. For these wall styles, the correct volume fraction will be used when walls do not coincide with the box boundary, as well as when walls move and thereby cause a change in the volume fraction. To use these wall styles with pair_style *lubricateU* -or *lubricateU/poly*, the *fld yes* option must be specified in the -fix wall command. +or *lubricateU/poly*, the *fld yes* option must be specified in the fix +wall command. Other wall styles may still work, but they will result +in the volume fraction being computed based on the box boundaries. +Several wall styles are not compatible with these pair styles and using +them will result in an error. Since lubrication forces are dissipative, it is usually desirable to thermostat the system at a constant temperature. If Brownian motion @@ -171,21 +175,22 @@ For atom type pairs I,J and I != J, the two cutoff distances for this pair style can be mixed. The default mix value is *geometric*\ . See the "pair_modify" command for details. -This pair style does not support the :doc:`pair_modify ` +These pair styles do not support the :doc:`pair_modify ` shift option for the energy of the pair interaction. The :doc:`pair_modify ` table option is not relevant -for this pair style. +for these pair styles. -This pair style does not support the :doc:`pair_modify ` +These pair styles do not support the :doc:`pair_modify ` tail option for adding long-range tail corrections to energy and pressure. -This pair style writes its information to :doc:`binary restart files `, so pair_style and pair_coeff commands do not need -to be specified in an input script that reads a restart file. +These pair styles write their information to :doc:`binary restart files +`, so pair_style and pair_coeff commands do not need to be +specified in an input script that reads a restart file. -This pair style can only be used via the *pair* keyword of the -:doc:`run_style respa ` command. It does not support the +These pair styles can only be used via the *pair* keyword of the +:doc:`run_style respa ` command. They does not support the *inner*, *middle*, *outer* keywords. ---------- @@ -193,24 +198,31 @@ This pair style can only be used via the *pair* keyword of the Restrictions """""""""""" -These styles are part of the COLLOID package. They are only enabled -if LAMMPS was built with that package. See the :doc:`Build package ` page for more info. +These styles are part of the COLLOID package. They are only enabled if +LAMMPS was built with that package. See the :doc:`Build package +` page for more info. Currently, these pair styles assume that all other types of -forces/torques on the particles have been already been computed when -it is invoked. This requires this style to be defined as the last of -the pair styles, and that no fixes apply additional constraint forces. -One exception is the :doc:`fix wall/colloid ` commands, which -has an "fld" option to apply their wall forces correctly. +forces/torques on the particles have been already been computed when it +is invoked. This requires this style to be defined as the last of the +pair styles, and that no fixes apply additional constraint forces. One +exception is the :doc:`fix wall/colloid ` commands, which has +an "fld" option to apply their wall forces correctly. Only spherical monodisperse particles are allowed for pair_style lubricateU. Only spherical particles are allowed for pair_style lubricateU/poly. -For sheared suspensions, it is assumed that the shearing is done in -the xy plane, with x being the velocity direction and y being the -velocity-gradient direction. In this case, one must use :doc:`fix deform ` with the same rate of shear (erate). +For sheared suspensions, it is assumed that the shearing is done in the +xy plane, with x being the velocity direction and y being the +velocity-gradient direction. In this case, one must use :doc:`fix deform +` with the same rate of shear (erate). + +These pair styles are only compatible with the following wall fixes: +doc:`fix wall/lj93, fix wall/lj126, fix wall/lj1043, fix wall/colloid, +fix wall/harmonic, fix wall/lepton, fix wall/morse, fix wall/table +`. Related commands """""""""""""""" From 9d3c60b334068379b37c59fdafca054c3335d549 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 16 Aug 2024 16:38:02 -0400 Subject: [PATCH 343/499] make sphinx happy --- doc/src/fix_rheo_viscosity.rst | 1 - 1 file changed, 1 deletion(-) diff --git a/doc/src/fix_rheo_viscosity.rst b/doc/src/fix_rheo_viscosity.rst index 1d78975cde..5bc1b2a210 100644 --- a/doc/src/fix_rheo_viscosity.rst +++ b/doc/src/fix_rheo_viscosity.rst @@ -108,4 +108,3 @@ Default none ----------- From 85d79e2aa594078d75b509489a945ffc2528224c Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 16 Aug 2024 16:56:22 -0400 Subject: [PATCH 344/499] fix typo --- doc/src/Developer_write_pair.rst | 12 +++++++----- 1 file changed, 7 insertions(+), 5 deletions(-) diff --git a/doc/src/Developer_write_pair.rst b/doc/src/Developer_write_pair.rst index 4a38010c37..cb1a1db0a0 100644 --- a/doc/src/Developer_write_pair.rst +++ b/doc/src/Developer_write_pair.rst @@ -588,10 +588,11 @@ loop atoms are also initialized. jnum = numneigh[i]; The inner loop (index *j*) processes the neighbor lists. The neighbor -list code encodes extra information using the upper 3 bits. The 2 highest -bits encode whether a pair is a regular pair of neighbor (= 0) or a pair -of 1-2 (= 1), 1-3 (= 2), or 1-4 (= 3) :doc:`"special" neighbor `. The next highest bit encodes whether the pair stores -data in :doc:`fix neigh/history `. The next highest bit encodes whether the pair stores +data in :doc:`fix neigh/history `. The ``sbmask()`` inline function extracts those bits and converts them into a number. This number is used to look up the corresponding scaling factor for the non-bonded interaction from the ``force->special_lj`` array and stores @@ -599,7 +600,8 @@ it in the `factor_lj` variable. Due to the additional bits, the value of *j* would be out of range when accessing data from per-atom arrays, so we apply the NEIGHMASK constant with a bit-wise and operation to mask them out. This step *must* be done, even if a pair style does not use -special bond scaling of forces and energies to avoid segmentation faults. +special bond scaling of forces and energies to avoid segmentation +faults. With the corrected *j* index, it is now possible to compute the distance of the pair. For efficiency reasons, the square root is only taken From 12016be69a775addf58a52e0bc708d8974e6e548 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 16 Aug 2024 17:36:19 -0400 Subject: [PATCH 345/499] update log file --- ....toycar.g++.4 => log.16Aug24.toycar.g++.8} | 374 ++++++++---------- 1 file changed, 155 insertions(+), 219 deletions(-) rename examples/PACKAGES/latboltz/toycar/{log.09Mar22.toycar.g++.4 => log.16Aug24.toycar.g++.8} (71%) diff --git a/examples/PACKAGES/latboltz/toycar/log.09Mar22.toycar.g++.4 b/examples/PACKAGES/latboltz/toycar/log.16Aug24.toycar.g++.8 similarity index 71% rename from examples/PACKAGES/latboltz/toycar/log.09Mar22.toycar.g++.4 rename to examples/PACKAGES/latboltz/toycar/log.16Aug24.toycar.g++.8 index af40ca7a74..ab25887c61 100644 --- a/examples/PACKAGES/latboltz/toycar/log.09Mar22.toycar.g++.4 +++ b/examples/PACKAGES/latboltz/toycar/log.16Aug24.toycar.g++.8 @@ -1,4 +1,6 @@ -LAMMPS (17 Feb 2022) +LAMMPS (27 Jun 2024 - Development - patch_27Jun2024-653-ge4a654c7cd-modified) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) + using 1 OpenMP thread(s) per MPI task #===========================================================================# # Toy car driving down a system with a floor and ceiling. # # # @@ -12,6 +14,7 @@ units cgs dimension 3 boundary p p f atom_style atomic +processors * 1 * #-------------------------------------------------------------------------# # Set up the simulation box @@ -36,7 +39,7 @@ region mybox block -48 48 -90 630 -9 ${zh} region mybox block -48 48 -90 630 -9 87 create_box 14 mybox Created orthogonal box = (-48 -90 -9) to (48 630 87) - 1 by 4 by 1 MPI processor grid + 2 by 1 by 2 MPI processor grid #-------------------------------------------------------------------------# # Creating the regions and filling them with atoms assigned to surge_group @@ -647,9 +650,9 @@ fix 2 all nve #restart 100000 ParticleRestart run 100000 - generated 0 of 91 mixed pair_coeff terms from geometric mixing rule +Generated 0 of 91 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... - update every 1 steps, delay 0 steps, check yes + update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 2.5255396 ghost atom cutoff = 2.5255396 @@ -660,53 +663,53 @@ Neighbor list info ... pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard -Per MPI rank memory allocation (min/avg/max) = 4.245 | 5.007 | 7.291 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0 0 0 0 0 - 5000 29877588 4.6948567e-06 0 3.6195804e-05 3.987621e-12 - 10000 27827776 7.2619763e-06 0 3.6601737e-05 4.407525e-12 - 15000 26336751 8.3045873e-06 0 3.6072311e-05 4.7591238e-12 - 20000 25052655 8.3618019e-06 0 3.477566e-05 5.0138704e-12 - 25000 23854604 8.149944e-06 0 3.3300657e-05 5.1772301e-12 - 30000 21629039 8.0369285e-06 0 3.0841153e-05 5.3056994e-12 - 35000 20550367 7.0527369e-06 0 2.8719681e-05 5.253199e-12 - 40000 18310227 6.4085866e-06 0 2.5713675e-05 5.1263402e-12 - 45000 16963286 5.9460113e-06 0 2.3830975e-05 5.0913287e-12 - 50000 15639408 5.1326227e-06 0 2.1621777e-05 4.8649712e-12 - 55000 14004560 4.550004e-06 0 1.9315483e-05 4.6920784e-12 - 60000 12777371 3.941146e-06 0 1.7412759e-05 4.4574594e-12 - 65000 10919170 3.3361501e-06 0 1.4848599e-05 4.1051819e-12 - 70000 9469421.4 2.7031575e-06 0 1.2687087e-05 3.7302586e-12 - 75000 7926062.4 2.054775e-06 0 1.0411489e-05 3.3099123e-12 - 80000 6314071.7 1.5118865e-06 0 8.169025e-06 2.8050899e-12 - 85000 4847441.7 1.0803078e-06 0 6.1911288e-06 2.3005982e-12 - 90000 3260324.1 6.858841e-07 0 4.1233536e-06 1.7789287e-12 - 95000 1724645.4 3.1351302e-07 0 2.1318647e-06 1.1211538e-12 - 100000 218390.81 4.4631827e-08 0 2.7488861e-07 3.8685559e-13 -Loop time of 647.752 on 4 procs for 100000 steps with 5092 atoms +Per MPI rank memory allocation (min/avg/max) = 4.685 | 6.044 | 7.403 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0 0 0 0 0 + 5000 29842261 4.7942025e-06 0 3.6257904e-05 3.9879238e-12 + 10000 28098061 7.2385794e-06 0 3.6863311e-05 4.4347259e-12 + 15000 26888635 8.1191579e-06 0 3.6468752e-05 4.7939026e-12 + 20000 24887991 8.3385518e-06 0 3.4578799e-05 4.9862342e-12 + 25000 23265144 8.3946029e-06 0 3.2923828e-05 5.1750035e-12 + 30000 21711263 7.6172235e-06 0 3.0508139e-05 5.2324506e-12 + 35000 20102910 7.2232838e-06 0 2.8418459e-05 5.2342282e-12 + 40000 18634097 6.5402802e-06 0 2.6186836e-05 5.2128024e-12 + 45000 17486541 5.6292406e-06 0 2.4065889e-05 5.0867315e-12 + 50000 15741195 4.96711e-06 0 2.1563581e-05 4.8546007e-12 + 55000 14195280 4.6806146e-06 0 1.9647177e-05 4.7201162e-12 + 60000 12378448 3.8806954e-06 0 1.693171e-05 4.3985323e-12 + 65000 10976639 3.3069428e-06 0 1.4879983e-05 4.1055737e-12 + 70000 9434340 2.6574414e-06 0 1.2604384e-05 3.703813e-12 + 75000 7827664.3 2.1262358e-06 0 1.0379206e-05 3.3234802e-12 + 80000 6487719.3 1.6234085e-06 0 8.4636294e-06 2.878629e-12 + 85000 4761145.2 1.1556952e-06 0 6.175531e-06 2.3647084e-12 + 90000 3196900 6.7497651e-07 0 4.0455759e-06 1.7461024e-12 + 95000 1711466.2 3.2662861e-07 0 2.1310851e-06 1.1318791e-12 + 100000 217597.05 4.394432e-08 0 2.7336422e-07 3.7619707e-13 +Loop time of 131.294 on 4 procs for 100000 steps with 5092 atoms -100.0% CPU use with 4 MPI tasks x no OpenMP threads +99.0% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.036284 | 19.922 | 79.572 | 771.6 | 3.08 -Neigh | 10.175 | 17.392 | 38.739 | 295.5 | 2.69 -Comm | 0.97616 | 1.0979 | 1.2312 | 8.6 | 0.17 -Output | 0.0043794 | 0.098646 | 0.13021 | 17.3 | 0.02 -Modify | 1.2262 | 132.11 | 524.58 |1971.4 | 20.39 -Other | | 477.1 | | | 73.66 +Pair | 0.0045648 | 9.3721 | 18.946 | 306.0 | 7.14 +Neigh | 2.8643 | 5.951 | 9.063 | 125.7 | 4.53 +Comm | 0.3616 | 0.90559 | 1.7801 | 61.8 | 0.69 +Output | 0.00058742 | 0.013642 | 0.026668 | 11.2 | 0.01 +Modify | 0.17841 | 50.602 | 101.42 | 708.8 | 38.54 +Other | | 64.45 | | | 49.09 -Nlocal: 1273 ave 5092 max 0 min -Histogram: 3 0 0 0 0 0 0 0 0 1 -Nghost: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Neighs: 19856 ave 79424 max 0 min -Histogram: 3 0 0 0 0 0 0 0 0 1 +Nlocal: 1273 ave 2549 max 0 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 247 ave 496 max 0 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 19929 ave 39908 max 0 min +Histogram: 2 0 0 0 0 0 0 0 0 2 -Total # of neighbors = 79424 -Ave neighs/atom = 15.5978 -Neighbor list builds = 4946 +Total # of neighbors = 79716 +Ave neighs/atom = 15.655145 +Neighbor list builds = 4954 Dangerous builds = 0 unfix 1 @@ -743,114 +746,114 @@ fix 3 all langevin 100000.0 5000.0 100.0 5678 fix 2 all nve run 200000 - generated 0 of 91 mixed pair_coeff terms from geometric mixing rule -Per MPI rank memory allocation (min/avg/max) = 4.418 | 5.179 | 7.463 Mbytes -Step Temp E_pair E_mol TotEng Press - 100000 218390.81 0 0 2.3025679e-07 2.3133759e-14 - 105000 103860.18 6.708614e-08 0 1.7658943e-07 6.9220989e-13 - 110000 97287.339 7.0116647e-08 0 1.7268996e-07 7.4104867e-13 - 115000 92211.102 6.7456604e-08 0 1.6467788e-07 7.2196879e-13 - 120000 91577.119 6.8360083e-08 0 1.6491292e-07 7.3664397e-13 - 125000 89670.176 6.7876707e-08 0 1.6241899e-07 7.29547e-13 - 130000 87135.819 6.6698539e-08 0 1.5856877e-07 7.296178e-13 - 135000 84795.008 6.3054439e-08 0 1.5245667e-07 7.1371044e-13 - 140000 81222.266 6.4732255e-08 0 1.5036763e-07 7.2429578e-13 - 145000 78548.301 6.3633278e-08 0 1.464494e-07 7.1795316e-13 - 150000 76597.034 6.3093645e-08 0 1.4385248e-07 7.1457515e-13 - 155000 73820.896 6.0685032e-08 0 1.3851689e-07 7.1093329e-13 - 160000 71360.569 6.2615029e-08 0 1.3785288e-07 7.2019292e-13 - 165000 67879.165 5.9691015e-08 0 1.3125831e-07 7.0403501e-13 - 170000 66641.482 5.9273104e-08 0 1.2953546e-07 7.0719355e-13 - 175000 65623.831 6.011737e-08 0 1.2930679e-07 7.1498836e-13 - 180000 63627.376 5.8380162e-08 0 1.2546465e-07 7.0457247e-13 - 185000 60865.93 5.8039489e-08 0 1.2221249e-07 7.1190327e-13 - 190000 57329.276 5.8432616e-08 0 1.188768e-07 7.1940596e-13 - 195000 54829.503 5.6354458e-08 0 1.1416305e-07 7.0364147e-13 - 200000 52720.064 5.4124289e-08 0 1.0970883e-07 6.935829e-13 - 205000 50368.95 5.4872306e-08 0 1.0797799e-07 7.0426031e-13 - 210000 47452.093 5.3729225e-08 0 1.0375956e-07 6.994635e-13 - 215000 45119.016 5.4481066e-08 0 1.0205156e-07 7.1418206e-13 - 220000 43023.929 5.2752651e-08 0 9.8114229e-08 6.9834508e-13 - 225000 40153.742 5.1097395e-08 0 9.3432837e-08 6.9738856e-13 - 230000 39369.117 5.0504151e-08 0 9.2012337e-08 6.894872e-13 - 235000 36113.296 4.9984145e-08 0 8.8059609e-08 6.9525606e-13 - 240000 33557.343 4.74199e-08 0 8.2800537e-08 6.782253e-13 - 245000 31543.784 4.6897571e-08 0 8.0155245e-08 6.7496202e-13 - 250000 29448.798 4.5972171e-08 0 7.702103e-08 6.6988749e-13 - 255000 26258.805 4.522174e-08 0 7.2907283e-08 6.7773348e-13 - 260000 24024.155 4.4693255e-08 0 7.002273e-08 6.7584518e-13 - 265000 22118.293 4.3984189e-08 0 6.730425e-08 6.7927214e-13 - 270000 20024.409 4.2544987e-08 0 6.3657396e-08 6.8136681e-13 - 275000 17107.549 4.1072236e-08 0 5.9109301e-08 6.666371e-13 - 280000 14749.603 4.0000425e-08 0 5.5551428e-08 6.613669e-13 - 285000 12500.706 4.0279102e-08 0 5.3459018e-08 6.8142024e-13 - 290000 10030.224 3.8370444e-08 0 4.8945647e-08 6.7352743e-13 - 295000 7601.7068 3.723413e-08 0 4.5248866e-08 6.6989317e-13 - 300000 5231.1956 3.5917594e-08 0 4.143302e-08 6.6679331e-13 -Loop time of 1070.02 on 4 procs for 200000 steps with 5092 atoms +Generated 0 of 91 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 4.966 | 6.325 | 7.684 Mbytes + Step Temp E_pair E_mol TotEng Press + 100000 217597.05 0 0 2.294199e-07 2.3049678e-14 + 105000 105542.67 6.5899047e-08 0 1.7717623e-07 6.9064382e-13 + 110000 96801.947 6.6329049e-08 0 1.683906e-07 7.0960381e-13 + 115000 93283.767 6.4052852e-08 0 1.6240507e-07 7.0033324e-13 + 120000 90930.59 6.3799892e-08 0 1.5967108e-07 7.0244972e-13 + 125000 90114.178 6.3511381e-08 0 1.5852179e-07 7.1128852e-13 + 130000 83917.505 6.279089e-08 0 1.5126794e-07 6.9980391e-13 + 135000 84057.326 6.269189e-08 0 1.5131636e-07 7.1046329e-13 + 140000 80989.747 6.2166941e-08 0 1.4755716e-07 7.0822238e-13 + 145000 79082.787 5.999291e-08 0 1.4337256e-07 7.0169908e-13 + 150000 76377.704 6.0983734e-08 0 1.4151132e-07 7.0803269e-13 + 155000 74642.465 5.8016291e-08 0 1.3671435e-07 6.8979034e-13 + 160000 71320.499 5.8203836e-08 0 1.3339944e-07 6.9671842e-13 + 165000 69769.632 5.8523021e-08 0 1.3208349e-07 6.9774909e-13 + 170000 67002.509 5.6265118e-08 0 1.2690812e-07 6.8640935e-13 + 175000 65045.732 5.5231406e-08 0 1.2381131e-07 6.8623008e-13 + 180000 62633.05 5.3858988e-08 0 1.1989512e-07 6.7679278e-13 + 185000 60510.328 5.3138189e-08 0 1.1693627e-07 6.7838603e-13 + 190000 56958.939 5.3092173e-08 0 1.131459e-07 6.7336019e-13 + 195000 55591.155 5.1736031e-08 0 1.1034766e-07 6.6906721e-13 + 200000 53009.069 5.0934685e-08 0 1.0682393e-07 6.7160648e-13 + 205000 50806.268 5.1266492e-08 0 1.0483325e-07 6.7042981e-13 + 210000 47438.734 4.9024426e-08 0 9.9040681e-08 6.6234011e-13 + 215000 45998.084 4.7751227e-08 0 9.6248556e-08 6.5536559e-13 + 220000 43057.946 4.7441717e-08 0 9.2839159e-08 6.6414744e-13 + 225000 41339.318 4.6636471e-08 0 9.0221906e-08 6.5621184e-13 + 230000 37991.695 4.5885529e-08 0 8.5941452e-08 6.5311348e-13 + 235000 36765.626 4.4005371e-08 0 8.2768609e-08 6.4411688e-13 + 240000 33633.564 4.3031845e-08 0 7.8492844e-08 6.411006e-13 + 245000 31441.462 4.186446e-08 0 7.5014252e-08 6.3558893e-13 + 250000 28346.474 4.1330305e-08 0 7.1216947e-08 6.3547167e-13 + 255000 26485.436 4.0303887e-08 0 6.8228374e-08 6.3491378e-13 + 260000 24251.816 3.8404659e-08 0 6.3974165e-08 6.2184492e-13 + 265000 21588.99 3.8470221e-08 0 6.1232221e-08 6.3046737e-13 + 270000 19476.088 3.7190768e-08 0 5.7725063e-08 6.2042977e-13 + 275000 17402.215 3.719862e-08 0 5.5546362e-08 6.3332028e-13 + 280000 14911.078 3.5602533e-08 0 5.1323785e-08 6.2734446e-13 + 285000 12478.751 3.4819713e-08 0 4.7976481e-08 6.2920228e-13 + 290000 10052.548 3.3720905e-08 0 4.4319645e-08 6.2607642e-13 + 295000 7653.5468 3.190337e-08 0 3.9972762e-08 6.210325e-13 + 300000 5240.5437 3.0902841e-08 0 3.6428123e-08 6.2021355e-13 +Loop time of 240.576 on 4 procs for 200000 steps with 5092 atoms -100.0% CPU use with 4 MPI tasks x no OpenMP threads +99.1% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.057981 | 36.178 | 144.53 |1040.0 | 3.38 -Neigh | 0.25871 | 0.37261 | 0.69124 | 30.2 | 0.03 -Comm | 0.47965 | 0.49514 | 0.51697 | 2.1 | 0.05 -Output | 0.0064233 | 0.16356 | 0.21598 | 22.4 | 0.02 -Modify | 0.21709 | 229.82 | 918.61 |2623.2 | 21.48 -Other | | 803 | | | 75.04 +Pair | 0.0094455 | 19.351 | 39.054 | 439.7 | 8.04 +Neigh | 0.069968 | 0.11626 | 0.16266 | 13.6 | 0.05 +Comm | 0.10053 | 0.88025 | 1.9201 | 85.4 | 0.37 +Output | 0.0012827 | 0.02596 | 0.050595 | 15.3 | 0.01 +Modify | 0.03084 | 98.954 | 197.96 | 994.4 | 41.13 +Other | | 121.2 | | | 50.40 -Nlocal: 1273 ave 5092 max 0 min -Histogram: 3 0 0 0 0 0 0 0 0 1 -Nghost: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Neighs: 19214.5 ave 76858 max 0 min -Histogram: 3 0 0 0 0 0 0 0 0 1 +Nlocal: 1273 ave 2547 max 0 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 175 ave 360 max 0 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 19108 ave 38228 max 0 min +Histogram: 2 0 0 0 0 0 0 0 0 2 -Total # of neighbors = 76858 -Ave neighs/atom = 15.093873 -Neighbor list builds = 116 +Total # of neighbors = 76432 +Ave neighs/atom = 15.010212 +Neighbor list builds = 114 Dangerous builds = 0 minimize 0.0 1.0e-8 1000 100000 - generated 0 of 91 mixed pair_coeff terms from geometric mixing rule -Per MPI rank memory allocation (min/avg/max) = 4.418 | 5.461 | 8.588 Mbytes -Step Temp E_pair E_mol TotEng Press - 300000 5231.1956 3.5917594e-08 0 4.143302e-08 6.6679331e-13 - 301000 5231.1956 3.591074e-08 0 4.1426165e-08 6.6674716e-13 -Loop time of 5.73822 on 4 procs for 1000 steps with 5092 atoms +Generated 0 of 91 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 4.966 | 6.887 | 8.809 Mbytes + Step Temp E_pair E_mol TotEng Press + 300000 5240.5437 3.0902841e-08 0 3.6428123e-08 6.2021355e-13 + 301000 5240.5437 3.0896022e-08 0 3.6421304e-08 6.2016488e-13 +Loop time of 1.30229 on 4 procs for 1000 steps with 5092 atoms -100.0% CPU use with 4 MPI tasks x no OpenMP threads +99.2% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = - 3.59175937800124e-08 3.59107465269502e-08 3.59107396814365e-08 - Force two-norm initial, final = 8.3566626e-08 8.3465615e-08 - Force max component initial, final = 3.1363101e-09 3.1301201e-09 - Final line search alpha, max atom move = 1 3.1301201e-09 + 3.09028409031651e-08 3.08960287166428e-08 3.08960219060082e-08 + Force two-norm initial, final = 8.2667468e-08 8.2568929e-08 + Force max component initial, final = 2.9188021e-09 2.9146337e-09 + Final line search alpha, max atom move = 1 2.9146337e-09 Iterations, force evaluations = 1000 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.0003564 | 0.3119 | 1.2465 | 96.6 | 5.44 +Pair | 5.6358e-05 | 0.14395 | 0.28791 | 37.9 | 11.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.0007532 | 0.00080708 | 0.000957 | 0.0 | 0.01 -Output | 4.88e-05 | 6.4775e-05 | 0.0001121 | 0.0 | 0.00 -Modify | 0.0004412 | 1.0758 | 4.3017 | 179.6 | 18.75 -Other | | 4.35 | | | 75.80 +Comm | 0.00010928 | 0.0035209 | 0.0074675 | 5.8 | 0.27 +Output | 1.9357e-05 | 2.0372e-05 | 2.2403e-05 | 0.0 | 0.00 +Modify | 4.6032e-05 | 0.4419 | 0.88539 | 66.5 | 33.93 +Other | | 0.7129 | | | 54.74 -Nlocal: 1273 ave 5092 max 0 min -Histogram: 3 0 0 0 0 0 0 0 0 1 -Nghost: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Neighs: 19216 ave 76864 max 0 min -Histogram: 3 0 0 0 0 0 0 0 0 1 +Nlocal: 1273 ave 2547 max 0 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 175 ave 360 max 0 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 19105.5 ave 38227 max 0 min +Histogram: 2 0 0 0 0 0 0 0 0 2 -Total # of neighbors = 76864 -Ave neighs/atom = 15.095051 +Total # of neighbors = 76422 +Ave neighs/atom = 15.008248 Neighbor list builds = 0 Dangerous builds = 0 @@ -884,22 +887,25 @@ pair_style lj/cut 1.2 pair_coeff * * 0.0 0.0 timestep 0.025 +if "$(is_defined(dump,mydump))" then "undump mydump" reset_timestep 0 +#dump mydump all atom 10000 run.lammpstrj #variable total_force equal 0.2 #variable node_force equal "v_total_force / 178" #fix drag all addforce 0.0 0.0 0.0 -velocity all set 0.0 -7.5.0 0.0 units box +velocity all set 0.0 -7.5 0.0 units box # viscosity of air is 0.0001847 fix FL all lb/fluid 1 0.0002 ${density} stencil 2 dx ${dx} zwall_velocity 0 0 # dumpxdmf 1000 sflow 0 fix FL all lb/fluid 1 0.0002 0.001184 stencil 2 dx ${dx} zwall_velocity 0 0 fix FL all lb/fluid 1 0.0002 0.001184 stencil 2 dx 1 zwall_velocity 0 0 -Using a lattice-Boltzmann grid of 96 by 720 by 97 total grid points. (../fix_lb_fluid.cpp:486) -Local Grid Geometry created. (../fix_lb_fluid.cpp:1018) +Using a lattice-Boltzmann grid of 96 by 720 by 97 points. +Local Grid Geometry created. +First Run initialized variable vx equal vcm(all,x) variable vy equal vcm(all,y) @@ -925,11 +931,11 @@ CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: -- fix lb/fluid command: +- fix lb/fluid command: doi:10.1016/j.cpc.2022.108318 @Article{Denniston et al., - author = {C. Denniston, N. Afrasiabian, M.G. Cole-Andre,F.E. Mackay, S.T.T. Ollila, T. Whitehead}, - title = {LAMMPS lb/fluid fix version 2: Improved Hydrodynamic Forces Implemented into LAMMPS through a lattice-Boltzmann fluid}, journal = {Comp.~Phys.~Comm.}, + author = {C. Denniston and N. Afrasiabian and M. G. Cole-Andre, F. E. Mackay and S. T. T. Ollila and T. Whitehead}, + title = {{LAMMPS} lb/fluid fix version 2: Improved Hydrodynamic Forces Implemented into {LAMMPS} Through a Lattice-{B}oltzmann Fluid}, journal = {Comput.\ Phys.\ Commun.}, year = 2022, volume = 275, pages = {108318} @@ -937,9 +943,9 @@ Your simulation uses code contributions which should be cited: CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE - generated 0 of 91 mixed pair_coeff terms from geometric mixing rule +Generated 0 of 91 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... - update every 1 steps, delay 0 steps, check yes + update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 1.7 ghost atom cutoff = 3 @@ -950,85 +956,15 @@ Neighbor list info ... pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard -Per MPI rank memory allocation (min/avg/max) = 13.03 | 14.01 | 16.94 Mbytes -Step v_number_all v_node_mass f_FL[2] f_5[1] f_5[2] f_5[3] - 0 5092 98.193244 265447.33 0 0 0 - 100 5092 98.193244 265447.33 -0.62398934 11.636864 -1.4385266 - 200 5092 98.193244 265447.33 -0.0067390379 12.774129 0.77152356 - 300 5092 98.193244 265447.33 -0.016866727 11.816838 0.164604 - 400 5092 98.193244 265447.33 -0.099751559 14.292633 3.5403419 - 500 5092 98.193244 265447.33 0.020826826 12.371064 3.4680188 - 600 5092 98.193244 265447.33 -0.12187023 10.702747 0.7831029 - 700 5092 98.193244 265447.33 -0.075493864 10.829418 0.98211649 - 800 5092 98.193244 265447.33 -0.11468917 12.399304 1.7926202 - 900 5092 98.193244 265447.33 -0.068927619 11.055182 2.4723876 - 1000 5092 98.193244 265447.33 -0.069248548 10.39473 1.5087726 - 1100 5092 98.193244 265447.33 0.065523336 9.4891653 1.3947719 - 1200 5092 98.193244 265447.33 -0.044004235 11.847192 2.5397604 - 1300 5092 98.193244 265447.33 0.040137088 10.997654 2.8832378 - 1400 5092 98.193244 265447.33 0.067812628 10.154351 3.4014094 - 1500 5092 98.193244 265447.33 0.026101525 10.034855 2.5467227 - 1600 5092 98.193244 265447.33 0.023101669 11.834913 2.9961902 - 1700 5092 98.193244 265447.33 -0.016678555 11.057297 1.1303356 - 1800 5092 98.193244 265447.33 0.038804941 9.2005261 3.2383612 - 1900 5092 98.193244 265447.33 0.045475707 8.592855 2.7327399 - 2000 5092 98.193244 265447.33 0.0029052791 11.37239 1.650534 - 2100 5092 98.193244 265447.33 0.0021721335 10.534175 1.4627128 - 2200 5092 98.193244 265447.33 0.033545767 9.6499738 1.7555886 - 2300 5092 98.193244 265447.33 0.037477935 10.604272 2.6811451 - 2400 5092 98.193244 265447.33 0.013734867 9.5032009 3.4535601 - 2500 5092 98.193244 265447.33 -0.074779755 10.655833 2.4798429 - 2600 5092 98.193244 265447.33 -0.03912509 9.9731913 1.3805939 - 2700 5092 98.193244 265447.33 0.084748343 9.6155874 1.9680204 - 2800 5092 98.193244 265447.33 0.004716293 11.060178 2.3097572 - 2900 5092 98.193244 265447.33 -0.01716838 10.851167 1.2315357 - 3000 5092 98.193244 265447.33 0.0089978545 10.101686 1.6655875 - 3100 5092 98.193244 265447.33 0.10214007 9.8489205 1.3991661 - 3200 5092 98.193244 265447.33 0.030416619 10.303674 2.8620249 - 3300 5092 98.193244 265447.33 -0.080891033 10.665193 1.6805084 - 3400 5092 98.193244 265447.33 0.011781712 10.916621 0.79341262 - 3500 5092 98.193244 265447.33 0.050815855 9.5573732 0.40493186 - 3600 5092 98.193244 265447.33 -0.017225395 10.438887 2.303509 - 3700 5092 98.193244 265447.33 0.0042521202 9.8119963 3.1057822 - 3800 5092 98.193244 265447.33 0.037295562 9.3673981 2.2084367 - 3900 5092 98.193244 265447.33 0.053448378 8.9799381 1.9075618 - 4000 5092 98.193244 265447.33 0.039518888 10.999985 2.2441035 - 4100 5092 98.193244 265447.33 -0.022548252 10.07084 1.7986935 - 4200 5092 98.193244 265447.33 0.093070808 8.8837865 1.8491384 - 4300 5092 98.193244 265447.33 0.16605392 10.080625 2.3851261 - 4400 5092 98.193244 265447.33 0.071707012 11.041363 1.3512251 - 4500 5092 98.193244 265447.33 -0.044985642 10.590977 0.89464128 - 4600 5092 98.193244 265447.33 0.010801743 9.745945 1.3254718 - 4700 5092 98.193244 265447.33 0.11301693 9.8629299 1.2450238 - 4800 5092 98.193244 265447.33 0.29083508 10.35163 1.6481913 - 4900 5092 98.193244 265447.33 0.274316 9.7650593 1.6979411 - 5000 5092 98.193244 265447.33 -0.041118665 9.9508487 1.7688687 -Loop time of 5880.47 on 4 procs for 5000 steps with 5092 atoms - -100.0% CPU use with 4 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.8823 | 1.2112 | 1.6656 | 29.1 | 0.02 -Neigh | 22.261 | 23.161 | 24.045 | 15.0 | 0.39 -Comm | 1.1838 | 1.3636 | 1.6084 | 14.2 | 0.02 -Output | 0.99304 | 0.99848 | 1.0061 | 0.5 | 0.02 -Modify | 5850 | 5851.7 | 5853.1 | 1.6 | 99.51 -Other | | 2.046 | | | 0.03 - -Nlocal: 1273 ave 5092 max 0 min -Histogram: 3 0 0 0 0 0 0 0 0 1 -Nghost: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Neighs: 8835 ave 35340 max 0 min -Histogram: 3 0 0 0 0 0 0 0 0 1 - -Total # of neighbors = 35340 -Ave neighs/atom = 6.9402985 -Neighbor list builds = 2500 -Dangerous builds = 0 - - -#-------------------------------------------------------------------------# -Total wall time: 2:06:45 +Per MPI rank memory allocation (min/avg/max) = 14.67 | 16.66 | 18.64 Mbytes + Step v_number_all v_node_mass f_FL[2] f_5[1] f_5[2] f_5[3] + 0 5092 98.193244 265447.33 0 0 0 + 100 5092 98.193244 265447.33 0.42848502 10.910894 -2.3324154 + 200 5092 98.193244 265447.33 -0.02627078 13.323497 0.5134388 + 300 5092 98.193244 265447.33 0.33955198 12.017917 0.07308431 + 400 5092 98.193244 265447.33 0.28511704 14.563626 3.4626969 + 500 5092 98.193244 265447.33 -0.080267505 11.795121 3.266271 + 600 5092 98.193244 265447.33 0.11024837 10.763593 0.68027763 + 700 5092 98.193244 265447.33 0.22058041 10.773118 1.1020572 + 800 5092 98.193244 265447.33 0.26569373 12.841207 1.7015156 + 900 5092 \ No newline at end of file From d443e7dc8c3f119ce1e19ada931d8d3045c474e7 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 16 Aug 2024 17:36:37 -0400 Subject: [PATCH 346/499] cannot reference undocumented fix --- doc/src/Developer_write_pair.rst | 20 ++++++++++---------- 1 file changed, 10 insertions(+), 10 deletions(-) diff --git a/doc/src/Developer_write_pair.rst b/doc/src/Developer_write_pair.rst index cb1a1db0a0..1433effc54 100644 --- a/doc/src/Developer_write_pair.rst +++ b/doc/src/Developer_write_pair.rst @@ -592,16 +592,16 @@ list code encodes extra information using the upper 3 bits. The 2 highest bits encode whether a pair is a regular pair of neighbor (= 0) or a pair of 1-2 (= 1), 1-3 (= 2), or 1-4 (= 3) :doc:`"special" neighbor `. The next highest bit encodes whether the pair stores -data in :doc:`fix neigh/history `. The ``sbmask()`` -inline function extracts those bits and converts them into a number. -This number is used to look up the corresponding scaling factor for the -non-bonded interaction from the ``force->special_lj`` array and stores -it in the `factor_lj` variable. Due to the additional bits, the value -of *j* would be out of range when accessing data from per-atom arrays, -so we apply the NEIGHMASK constant with a bit-wise and operation to mask -them out. This step *must* be done, even if a pair style does not use -special bond scaling of forces and energies to avoid segmentation -faults. +data in a ``fix neigh/history`` instance (an undocumented internal fix +style). The ``sbmask()`` inline function extracts those bits and +converts them into a number. This number is used to look up the +corresponding scaling factor for the non-bonded interaction from the +``force->special_lj`` array and stores it in the `factor_lj` variable. +Due to the additional bits, the value of *j* would be out of range when +accessing data from per-atom arrays, so we apply the NEIGHMASK constant +with a bit-wise and operation to mask them out. This step *must* be +done, even if a pair style does not use special bond scaling of forces +and energies to avoid segmentation faults. With the corrected *j* index, it is now possible to compute the distance of the pair. For efficiency reasons, the square root is only taken From 6f7a48fa7a4dd9a4b7b7bd1fdeafff736ecafbe7 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 16 Aug 2024 23:00:41 -0400 Subject: [PATCH 347/499] fix off-by-on bug preventing the "reset zoom" button for charts to work as expected --- tools/lammps-gui/chartviewer.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/tools/lammps-gui/chartviewer.cpp b/tools/lammps-gui/chartviewer.cpp index 2bbe029ebf..daed3b2b4e 100644 --- a/tools/lammps-gui/chartviewer.cpp +++ b/tools/lammps-gui/chartviewer.cpp @@ -147,7 +147,7 @@ void ChartWindow::quit() void ChartWindow::reset_zoom() { - int choice = columns->currentData().toInt(); + int choice = columns->currentData().toInt() - 1; if ((choice >= 0) && (choice < charts.size())) charts[choice]->reset_zoom(); } From a3990ad73fdafe10815dfd177add03253c28ed6a Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 16 Aug 2024 23:01:47 -0400 Subject: [PATCH 348/499] update chart window less frequently than updating data. interval set in preferences --- tools/lammps-gui/chartviewer.cpp | 11 ++++++++++- tools/lammps-gui/chartviewer.h | 2 ++ tools/lammps-gui/preferences.cpp | 26 ++++++++++++++++---------- 3 files changed, 28 insertions(+), 11 deletions(-) diff --git a/tools/lammps-gui/chartviewer.cpp b/tools/lammps-gui/chartviewer.cpp index daed3b2b4e..bed6fa25b1 100644 --- a/tools/lammps-gui/chartviewer.cpp +++ b/tools/lammps-gui/chartviewer.cpp @@ -33,6 +33,7 @@ #include #include #include +#include #include #include #include @@ -337,16 +338,24 @@ ChartViewer::ChartViewer(const QString &title, int _index, QWidget *parent) : setRenderHint(QPainter::Antialiasing); setChart(chart); setRubberBand(QChartView::RectangleRubberBand); + last_update = QTime::currentTime(); } /* -------------------------------------------------------------------- */ void ChartViewer::add_data(int step, double data) { + QSettings settings; + auto updchart = settings.value("updchart", "500").toInt(); + if (last_step < step) { last_step = step; + series->append(step, data); - reset_zoom(); + if (last_update.msecsTo(QTime::currentTime()) > updchart) { + last_update = QTime::currentTime(); + reset_zoom(); + } } } diff --git a/tools/lammps-gui/chartviewer.h b/tools/lammps-gui/chartviewer.h index 11a8980d5f..ca1c33979f 100644 --- a/tools/lammps-gui/chartviewer.h +++ b/tools/lammps-gui/chartviewer.h @@ -18,6 +18,7 @@ #include #include #include +#include class QAction; class QCloseEvent; @@ -100,6 +101,7 @@ private: QLineSeries *series; QValueAxis *xaxis; QValueAxis *yaxis; + QTime last_update; }; } // namespace QtCharts #endif diff --git a/tools/lammps-gui/preferences.cpp b/tools/lammps-gui/preferences.cpp index 2e1847c534..bce4ed46b0 100644 --- a/tools/lammps-gui/preferences.cpp +++ b/tools/lammps-gui/preferences.cpp @@ -250,26 +250,33 @@ GeneralTab::GeneralTab(QSettings *_settings, LammpsWrapper *_lammps, QWidget *pa connect(pluginbrowse, &QPushButton::released, this, &GeneralTab::pluginpath); #endif - auto *fontlayout = new QHBoxLayout; + auto *gridlayout = new QGridLayout; auto *getallfont = new QPushButton(QIcon(":/icons/preferences-desktop-font.png"), "Select Default Font..."); auto *gettextfont = new QPushButton(QIcon(":/icons/preferences-desktop-font.png"), "Select Text Font..."); - fontlayout->addWidget(getallfont); - fontlayout->addWidget(gettextfont); + gridlayout->addWidget(getallfont, 0, 0); + gridlayout->addWidget(gettextfont, 0, 1); connect(getallfont, &QPushButton::released, this, &GeneralTab::newallfont); connect(gettextfont, &QPushButton::released, this, &GeneralTab::newtextfont); - auto *freqlayout = new QHBoxLayout; - auto *freqlabel = new QLabel("GUI update interval (ms)"); + auto *freqlabel = new QLabel("Data update interval (ms)"); auto *freqval = new QSpinBox; freqval->setRange(1, 1000); freqval->setStepType(QAbstractSpinBox::AdaptiveDecimalStepType); freqval->setValue(settings->value("updfreq", "10").toInt()); freqval->setObjectName("updfreq"); - freqlayout->addWidget(freqlabel); - freqlayout->addWidget(freqval); - freqlayout->addStretch(1); + gridlayout->addWidget(freqlabel, 1, 0); + gridlayout->addWidget(freqval, 1, 1); + + auto *chartlabel = new QLabel("Charts update interval (ms)"); + auto *chartval = new QSpinBox; + chartval->setRange(1, 5000); + chartval->setStepType(QAbstractSpinBox::AdaptiveDecimalStepType); + chartval->setValue(settings->value("updchart", "500").toInt()); + chartval->setObjectName("updchart"); + gridlayout->addWidget(chartlabel, 2, 0); + gridlayout->addWidget(chartval, 2, 1); layout->addWidget(echo); layout->addWidget(cite); @@ -283,8 +290,7 @@ GeneralTab::GeneralTab(QSettings *_settings, LammpsWrapper *_lammps, QWidget *pa layout->addWidget(pluginlabel); layout->addLayout(pluginlayout); #endif - layout->addLayout(fontlayout); - layout->addLayout(freqlayout); + layout->addLayout(gridlayout); layout->addStretch(1); setLayout(layout); } From 8973d9a9ba36d0f42cf595fbd2bec2e6175d9942 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 16 Aug 2024 23:25:41 -0400 Subject: [PATCH 349/499] avoid outlier data in plots from corrupted data when polling thermo data --- tools/lammps-gui/chartviewer.cpp | 13 +++++++++++++ 1 file changed, 13 insertions(+) diff --git a/tools/lammps-gui/chartviewer.cpp b/tools/lammps-gui/chartviewer.cpp index bed6fa25b1..be13c6eae5 100644 --- a/tools/lammps-gui/chartviewer.cpp +++ b/tools/lammps-gui/chartviewer.cpp @@ -365,6 +365,19 @@ void ChartViewer::reset_zoom() { auto points = series->points(); + // normalize outlier data from data corruption when polling thermo data + for (int i = 1; i < points.size() - 1; ++i) { + double avg = (points[i - 1].y() + points[i + 1].y()) / 2.0; + double val = points[i].y(); + + if (fabs(avg) > 0.0) { + if (val == 0.0) + series->replace(i, points[i].x(), avg); + else if (((val - avg) / avg) > 100.0) + series->replace(i, points[i].x(), val); + } + } + qreal xmin = 1.0e100; qreal xmax = -1.0e100; qreal ymin = 1.0e100; From 3758d575d76703002c24e8b96163af661ce1a7de Mon Sep 17 00:00:00 2001 From: Jacob Gissinger Date: Fri, 16 Aug 2024 23:44:17 -0400 Subject: [PATCH 350/499] Update fix_balance.rst --- doc/src/fix_balance.rst | 1 + 1 file changed, 1 insertion(+) diff --git a/doc/src/fix_balance.rst b/doc/src/fix_balance.rst index 2447967e44..ff68cca5f8 100644 --- a/doc/src/fix_balance.rst +++ b/doc/src/fix_balance.rst @@ -15,6 +15,7 @@ Syntax * Nfreq = perform dynamic load balancing every this many steps * thresh = imbalance threshold that must be exceeded to perform a re-balance * style = *shift* or *rcb* or *report* + .. parsed-literal:: *shift* args = dimstr Niter stopthresh From dd6c9332695cb1134733e41142b319038ca5189c Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 17 Aug 2024 00:15:08 -0400 Subject: [PATCH 351/499] remove normalization --- tools/lammps-gui/chartviewer.cpp | 14 +------------- 1 file changed, 1 insertion(+), 13 deletions(-) diff --git a/tools/lammps-gui/chartviewer.cpp b/tools/lammps-gui/chartviewer.cpp index be13c6eae5..4779bf758b 100644 --- a/tools/lammps-gui/chartviewer.cpp +++ b/tools/lammps-gui/chartviewer.cpp @@ -352,6 +352,7 @@ void ChartViewer::add_data(int step, double data) last_step = step; series->append(step, data); + if (last_update.msecsTo(QTime::currentTime()) > updchart) { last_update = QTime::currentTime(); reset_zoom(); @@ -365,19 +366,6 @@ void ChartViewer::reset_zoom() { auto points = series->points(); - // normalize outlier data from data corruption when polling thermo data - for (int i = 1; i < points.size() - 1; ++i) { - double avg = (points[i - 1].y() + points[i + 1].y()) / 2.0; - double val = points[i].y(); - - if (fabs(avg) > 0.0) { - if (val == 0.0) - series->replace(i, points[i].x(), avg); - else if (((val - avg) / avg) > 100.0) - series->replace(i, points[i].x(), val); - } - } - qreal xmin = 1.0e100; qreal xmax = -1.0e100; qreal ymin = 1.0e100; From 9f6dbf66094091d9262a0acb73691ac451f59d0d Mon Sep 17 00:00:00 2001 From: Jacob Gissinger Date: Sat, 17 Aug 2024 00:28:57 -0400 Subject: [PATCH 352/499] doc pages 949-1220 --- doc/src/Developer_grid.rst | 2 +- doc/src/atom_style.rst | 2 +- doc/src/bond_style.rst | 4 ++-- doc/src/bond_write.rst | 4 ++-- doc/src/clear.rst | 3 ++- doc/src/comm_style.rst | 2 +- doc/src/compute.rst | 3 ++- doc/src/delete_atoms.rst | 2 +- doc/src/dump_image.rst | 2 +- doc/src/if.rst | 3 ++- doc/src/improper_style.rst | 4 +--- doc/src/include.rst | 3 ++- doc/src/info.rst | 3 ++- doc/src/kim_commands.rst | 9 +++++---- doc/src/kspace_modify.rst | 2 +- doc/src/log.rst | 3 ++- 16 files changed, 28 insertions(+), 23 deletions(-) diff --git a/doc/src/Developer_grid.rst b/doc/src/Developer_grid.rst index 22eadd5da8..1661524f90 100644 --- a/doc/src/Developer_grid.rst +++ b/doc/src/Developer_grid.rst @@ -433,7 +433,7 @@ from owned to ghost cells, or ghost to owned cells, respectively, as described above. The *caller* argument should be one of these values -- Grid3d::COMPUTE, Grid3d::FIX, Grid3d::KSPACE, Grid3d::PAIR -- depending on the style of the caller class. The *ptr* argument is the -"this" pointer to the caller class. These 2 arguments are used to +"this" pointer to the caller class. These two arguments are used to call back to pack()/unpack() functions in the caller class, as explained below. diff --git a/doc/src/atom_style.rst b/doc/src/atom_style.rst index 2e6a6e1cbe..7a48234d5f 100644 --- a/doc/src/atom_style.rst +++ b/doc/src/atom_style.rst @@ -419,7 +419,7 @@ showing the use of the *template* atom style versus *molecular*. ` that contains multiple molecules, you should ensure the atom types, bond types, angle_types, etc in all the molecules are consistent. E.g. if one molecule represents H2O and another CO2, - then you probably do not want each molecule file to define 2 atom + then you probably do not want each molecule file to define two atom types and a single bond type, because they will conflict with each other when a mixture system of H2O and CO2 molecules is defined, e.g. by the :doc:`read_data ` command. Rather the H2O diff --git a/doc/src/bond_style.rst b/doc/src/bond_style.rst index da56fe7fbb..590f7c8cba 100644 --- a/doc/src/bond_style.rst +++ b/doc/src/bond_style.rst @@ -59,10 +59,10 @@ coefficients need to be re-specified. When both a bond and pair style is defined, the :doc:`special_bonds ` command often needs to be used to turn off (or weight) the pairwise interaction that would otherwise - exist between 2 bonded atoms. + exist between two bonded atoms. In the formulas listed for each bond style, *r* is the distance -between the 2 atoms in the bond. +between the two atoms in the bond. ---------- diff --git a/doc/src/bond_write.rst b/doc/src/bond_write.rst index bd63ebea29..750f7b5339 100644 --- a/doc/src/bond_write.rst +++ b/doc/src/bond_write.rst @@ -15,7 +15,7 @@ Syntax * inner,outer = inner and outer bond length (distance units) * file = name of file to write values to * keyword = section name in file for this set of tabulated values -* itype,jtype = 2 atom types (optional) +* itype,jtype = two atom types (optional) Examples """""""" @@ -39,7 +39,7 @@ of the file to allow multiple tables of energy and force to be included in one file. The individual sections may be identified by the *keyword*. The energy and force values are computed at distances from *inner* to -*outer* for 2 interacting atoms forming a bond of type *btype*, using +*outer* for two interacting atoms forming a bond of type *btype*, using the appropriate :doc:`bond_coeff ` coefficients. N evenly spaced distances are used. diff --git a/doc/src/clear.rst b/doc/src/clear.rst index fba3b69f47..a362a62109 100644 --- a/doc/src/clear.rst +++ b/doc/src/clear.rst @@ -36,7 +36,8 @@ script variables except for *atomfile* style variables (:doc:`variable Restrictions """""""""""" - none + +none Related commands """""""""""""""" diff --git a/doc/src/comm_style.rst b/doc/src/comm_style.rst index 73e341b191..ee296ea93f 100644 --- a/doc/src/comm_style.rst +++ b/doc/src/comm_style.rst @@ -55,7 +55,7 @@ commands. The decomposition can be changed via the Restrictions """""""""""" -None +none Related commands """""""""""""""" diff --git a/doc/src/compute.rst b/doc/src/compute.rst index 0690ec57c3..082f93a6c4 100644 --- a/doc/src/compute.rst +++ b/doc/src/compute.rst @@ -362,7 +362,8 @@ The individual style names on the :doc:`Commands compute ` pag Restrictions """""""""""" - none + +none Related commands """""""""""""""" diff --git a/doc/src/delete_atoms.rst b/doc/src/delete_atoms.rst index c863d0c7d2..296a12dc5c 100644 --- a/doc/src/delete_atoms.rst +++ b/doc/src/delete_atoms.rst @@ -73,7 +73,7 @@ keyword discussion below. For style *overlap* pairs of atoms whose distance of separation is within the specified cutoff distance are searched for, and one of the -2 atoms is deleted. Only pairs where one of the two atoms is in the +two atoms is deleted. Only pairs where one of the two atoms is in the first group specified and the other atom is in the second group are considered. The atom that is in the first group is the one that is deleted. diff --git a/doc/src/dump_image.rst b/doc/src/dump_image.rst index d7350c4e9b..2336a5889a 100644 --- a/doc/src/dump_image.rst +++ b/doc/src/dump_image.rst @@ -389,7 +389,7 @@ cylinders with that diameter, e.g. 1.0, which is in whatever distance If *atom* is specified for the *width* value, then each bond will be drawn with a width corresponding to the minimum diameter -of the 2 atoms in the bond. +of the two atoms in the bond. If *type* is specified for the *width* value then the diameter of each bond is determined by its bond type. By default all types have diff --git a/doc/src/if.rst b/doc/src/if.rst index 8aaee39f61..1f3696df66 100644 --- a/doc/src/if.rst +++ b/doc/src/if.rst @@ -206,7 +206,8 @@ FALSE. Restrictions """""""""""" - none + +none Related commands """""""""""""""" diff --git a/doc/src/improper_style.rst b/doc/src/improper_style.rst index 3fd7eeb1e8..8b24378b78 100644 --- a/doc/src/improper_style.rst +++ b/doc/src/improper_style.rst @@ -76,7 +76,6 @@ more of (g,i,k,o,t) to indicate which accelerated styles exist. * :doc:`none ` - turn off improper interactions * :doc:`zero ` - topology but no interactions * :doc:`hybrid ` - define multiple styles of improper interactions - * :doc:`amoeba ` - AMOEBA out-of-plane improper * :doc:`class2 ` - COMPASS (class 2) improper * :doc:`cossq ` - improper with a cosine squared term @@ -88,8 +87,7 @@ more of (g,i,k,o,t) to indicate which accelerated styles exist. * :doc:`inversion/harmonic ` - harmonic improper with Wilson-Decius out-of-plane definition * :doc:`ring ` - improper which prevents planar conformations * :doc:`umbrella ` - DREIDING improper - -:doc:`sqdistharm ` - improper that is harmonic in the square of the out-of-plane distance +* :doc:`sqdistharm ` - improper that is harmonic in the square of the out-of-plane distance ---------- diff --git a/doc/src/include.rst b/doc/src/include.rst index 5e19f4a377..d141d90642 100644 --- a/doc/src/include.rst +++ b/doc/src/include.rst @@ -35,7 +35,8 @@ scripts. Restrictions """""""""""" - none + +none Related commands """""""""""""""" diff --git a/doc/src/info.rst b/doc/src/info.rst index ef0bedc6e4..757ea94a6c 100644 --- a/doc/src/info.rst +++ b/doc/src/info.rst @@ -130,7 +130,8 @@ process that writes output (usually MPI rank 0). Restrictions """""""""""" - none + +none Related commands """""""""""""""" diff --git a/doc/src/kim_commands.rst b/doc/src/kim_commands.rst index 07490ecf64..ab9b4486a2 100644 --- a/doc/src/kim_commands.rst +++ b/doc/src/kim_commands.rst @@ -428,7 +428,7 @@ Syntax * variable(s) = single name or list of names of (string style) LAMMPS variable(s) where a query result or parameter get result is stored. Variables that do not exist will be created by the command -* formatarg = *list, split, or index* (optional): +* formatarg = *list* or *split* or *index* (optional) .. parsed-literal:: @@ -697,17 +697,18 @@ Syntax * variable(s) = single name or list of names of (string style) LAMMPS variable(s) where a query result or parameter get result is stored. Variables that do not exist will be created by the command -* formatarg = *list, split, or explicit* (optional): +* formatarg = *list* or *split* or *explicit* (optional) + .. parsed-literal:: *list* = returns a single string with a list of space separated values (e.g. "1.0 2.0 3.0"), which is placed in a LAMMPS variable as - defined by the *variable* argument. + defined by the *variable* argument *split* = returns the values separately in new variables with names based on the prefix specified in *variable* and a number appended to indicate which element in the list of values is in the variable *explicit* = returns the values separately in one more more variable names - provided as arguments that precede *formatarg*\ . [default] + provided as arguments that precede *formatarg* (default) * values = new value(s) to replace the current value(s) of a KIM portable model parameter diff --git a/doc/src/kspace_modify.rst b/doc/src/kspace_modify.rst index 351e387c0f..c40ba70ef0 100644 --- a/doc/src/kspace_modify.rst +++ b/doc/src/kspace_modify.rst @@ -459,7 +459,7 @@ The option defaults are as follows: * diff = ik (PPPM) * disp/auto = no * fftbench = no (PPPM) -* force = -1.0, +* force = -1.0 * force/disp/kspace = -1.0 * force/disp/real = -1.0 * gewald = gewald/disp = 0.0 diff --git a/doc/src/log.rst b/doc/src/log.rst index 46784f6ea6..b45e451b88 100644 --- a/doc/src/log.rst +++ b/doc/src/log.rst @@ -39,7 +39,8 @@ name of the initial log file can also be set by the :doc:`-log command-line swit Restrictions """""""""""" - none + +none Related commands """""""""""""""" From 87abcc6f0f4f2f2b90bdb2978dde1a60197e7e81 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 17 Aug 2024 08:15:58 -0400 Subject: [PATCH 353/499] mass replace 2 -> two, and 3 -> three where it can be safely detecte --- doc/src/Errors_messages.rst | 14 ++-- doc/src/Errors_warnings.rst | 4 +- doc/src/Howto_bioFF.rst | 2 +- doc/src/Howto_coreshell.rst | 2 +- doc/src/Howto_spc.rst | 2 +- doc/src/Howto_tip3p.rst | 2 +- doc/src/Modify_pair.rst | 82 +++++++++++----------- doc/src/angle_style.rst | 2 +- doc/src/angle_write.rst | 2 +- doc/src/bond_bpm_rotational.rst | 6 +- doc/src/bond_bpm_spring.rst | 6 +- doc/src/bond_rheo_shell.rst | 6 +- doc/src/compute_bond_local.rst | 4 +- doc/src/compute_property_local.rst | 16 ++--- doc/src/compute_reduce.rst | 2 +- doc/src/compute_stress_atom.rst | 4 +- doc/src/fix_bond_create.rst | 2 +- doc/src/fix_bond_swap.rst | 2 +- doc/src/fix_nve_limit.rst | 2 +- doc/src/fix_restrain.rst | 6 +- doc/src/fix_shake.rst | 2 +- doc/src/fix_thermal_conductivity.rst | 2 +- doc/src/improper_class2.rst | 2 +- doc/src/molecule.rst | 6 +- doc/src/pair_atm.rst | 2 +- doc/src/pair_buck6d_coul_gauss.rst | 2 +- doc/src/pair_charmm.rst | 2 +- doc/src/pair_coul.rst | 2 +- doc/src/pair_fep_soft.rst | 2 +- doc/src/pair_lj_cut_coul.rst | 2 +- doc/src/pair_lj_cut_tip4p.rst | 2 +- doc/src/pair_lj_long.rst | 2 +- doc/src/pair_lj_switch3_coulgauss_long.rst | 2 +- doc/src/pair_nm.rst | 2 +- doc/src/pair_table_rx.rst | 2 +- doc/src/pair_tracker.rst | 14 ++-- doc/src/read_data.rst | 2 +- 37 files changed, 109 insertions(+), 109 deletions(-) diff --git a/doc/src/Errors_messages.rst b/doc/src/Errors_messages.rst index 22070c8b16..2468b3c628 100644 --- a/doc/src/Errors_messages.rst +++ b/doc/src/Errors_messages.rst @@ -96,13 +96,13 @@ Doc page with :doc:`WARNING messages ` are too far apart to make a valid angle. *Angle atoms %d %d %d missing on proc %d at step %ld* - One or more of 3 atoms needed to compute a particular angle are + One or more of three atoms needed to compute a particular angle are missing on this processor. Typically this is because the pairwise cutoff is set too short or the angle has blown apart and an atom is too far away. *Angle atoms missing on proc %d at step %ld* - One or more of 3 atoms needed to compute a particular angle are + One or more of three atoms needed to compute a particular angle are missing on this processor. Typically this is because the pairwise cutoff is set too short or the angle has blown apart and an atom is too far away. @@ -7310,12 +7310,12 @@ Doc page with :doc:`WARNING messages ` atom has moved too far. *Restrain atoms %d %d %d missing on proc %d at step %ld* - The 3 atoms in a restrain angle specified by the fix restrain + The three atoms in a restrain angle specified by the fix restrain command are not all accessible to a processor. This probably means an atom has moved too far. *Restrain atoms %d %d missing on proc %d at step %ld* - The 2 atoms in a restrain bond specified by the fix restrain + The two atoms in a restrain bond specified by the fix restrain command are not all accessible to a processor. This probably means an atom has moved too far. @@ -7406,7 +7406,7 @@ Doc page with :doc:`WARNING messages ` *Shake angles have different bond types* All 3-atom angle-constrained SHAKE clusters specified by the fix shake command that are the same angle type, must also have the same bond - types for the 2 bonds in the angle. + types for the two bonds in the angle. *Shake atoms %d %d %d %d missing on proc %d at step %ld* The 4 atoms in a single shake cluster specified by the fix shake @@ -7414,12 +7414,12 @@ Doc page with :doc:`WARNING messages ` an atom has moved too far. *Shake atoms %d %d %d missing on proc %d at step %ld* - The 3 atoms in a single shake cluster specified by the fix shake + The three atoms in a single shake cluster specified by the fix shake command are not all accessible to a processor. This probably means an atom has moved too far. *Shake atoms %d %d missing on proc %d at step %ld* - The 2 atoms in a single shake cluster specified by the fix shake + The two atoms in a single shake cluster specified by the fix shake command are not all accessible to a processor. This probably means an atom has moved too far. diff --git a/doc/src/Errors_warnings.rst b/doc/src/Errors_warnings.rst index 945c5b8cf7..25aa87f162 100644 --- a/doc/src/Errors_warnings.rst +++ b/doc/src/Errors_warnings.rst @@ -23,7 +23,7 @@ Doc page with :doc:`ERROR messages ` adjusted to match the user-specified accuracy. *Angle atoms missing at step %ld* - One or more of 3 atoms needed to compute a particular angle are + One or more of three atoms needed to compute a particular angle are missing on this processor. Typically this is because the pairwise cutoff is set too short or the angle has blown apart and an atom is too far away. @@ -324,7 +324,7 @@ Doc page with :doc:`ERROR messages ` Specifically they are further apart than half a periodic box length. Or they are more than a box length apart in a non-periodic dimension. This is usually due to the initial data file not having correct image - flags for the 2 atoms in a bond that straddles a periodic boundary. + flags for the two atoms in a bond that straddles a periodic boundary. They should be different by 1 in that case. This is a warning because inconsistent image flags will not cause problems for dynamics or most LAMMPS simulations. However they can cause problems when such atoms diff --git a/doc/src/Howto_bioFF.rst b/doc/src/Howto_bioFF.rst index 7418a43861..e14f528ea9 100644 --- a/doc/src/Howto_bioFF.rst +++ b/doc/src/Howto_bioFF.rst @@ -43,7 +43,7 @@ have potential energy function of the form }} \!\!\!\!\!\!\!\!+ \!\!\sum_{special}\! E_s + \!\!\!\!\sum_{residues} \!\!\!{\scriptstyle\mathrm{CMAP}(\phi,\psi)} -The terms are computed by bond styles (relationship between 2 atoms), +The terms are computed by bond styles (relationship between two atoms), angle styles (between 3 atoms) , dihedral/improper styles (between 4 atoms), pair styles (non-covalently bonded pair interactions) and special bonds. The CMAP term (see :doc:`fix cmap ` command for diff --git a/doc/src/Howto_coreshell.rst b/doc/src/Howto_coreshell.rst index 56ea1100e6..d235550c90 100644 --- a/doc/src/Howto_coreshell.rst +++ b/doc/src/Howto_coreshell.rst @@ -178,7 +178,7 @@ the pairs. This can be done by using the *bias* keyword of the To maintain the correct polarizability of the core/shell pairs, the kinetic energy of the internal motion shall remain nearly constant. Therefore the choice of spring force and mass ratio need to ensure -much faster relative motion of the 2 atoms within the core/shell pair +much faster relative motion of the two atoms within the core/shell pair than their center-of-mass velocity. This allows the shells to effectively react instantaneously to the electrostatic environment and limits energy transfer to or from the core/shell oscillators. diff --git a/doc/src/Howto_spc.rst b/doc/src/Howto_spc.rst index e4dadb20e7..00bd8a1b10 100644 --- a/doc/src/Howto_spc.rst +++ b/doc/src/Howto_spc.rst @@ -2,7 +2,7 @@ SPC water model =============== The SPC water model specifies a 3-site rigid water molecule with -charges and Lennard-Jones parameters assigned to each of the 3 atoms. +charges and Lennard-Jones parameters assigned to each of the three atoms. In LAMMPS the :doc:`fix shake ` command can be used to hold the two O-H bonds and the H-O-H angle rigid. A bond style of *harmonic* and an angle style of *harmonic* or *charmm* should also be diff --git a/doc/src/Howto_tip3p.rst b/doc/src/Howto_tip3p.rst index 5419b9ba1b..00449d51d3 100644 --- a/doc/src/Howto_tip3p.rst +++ b/doc/src/Howto_tip3p.rst @@ -3,7 +3,7 @@ TIP3P water model The TIP3P water model as implemented in CHARMM :ref:`(MacKerell) ` specifies a 3-site rigid water molecule with charges and -Lennard-Jones parameters assigned to each of the 3 atoms. +Lennard-Jones parameters assigned to each of the three atoms. A suitable pair style with cutoff Coulomb would be: diff --git a/doc/src/Modify_pair.rst b/doc/src/Modify_pair.rst index 7d7d96609a..64831e726f 100644 --- a/doc/src/Modify_pair.rst +++ b/doc/src/Modify_pair.rst @@ -33,47 +33,47 @@ Here is a brief list of some the class methods in the Pair class that | coeff | set coefficients for one i,j type pair, called from pair_coeff | +---------------------------------+---------------------------------------------------------------------+ -+---------------------------------+----------------------------------------------------------------------+ -| Optional | methods that have a default or dummy implementation | -+=================================+======================================================================+ -| init_one | perform initialization for one i,j type pair | -+---------------------------------+----------------------------------------------------------------------+ -| init_style | style initialization: request neighbor list(s), error checks | -+---------------------------------+----------------------------------------------------------------------+ -| init_list | Neighbor class callback function to pass neighbor list to pair style | -+---------------------------------+----------------------------------------------------------------------+ -| single | force/r and energy of a single pairwise interaction between 2 atoms | -+---------------------------------+----------------------------------------------------------------------+ -| compute_inner/middle/outer | versions of compute used by rRESPA | -+---------------------------------+----------------------------------------------------------------------+ -| memory_usage | return estimated amount of memory used by the pair style | -+---------------------------------+----------------------------------------------------------------------+ -| modify_params | process arguments to pair_modify command | -+---------------------------------+----------------------------------------------------------------------+ -| extract | provide access to internal scalar or per-type data like cutoffs | -+---------------------------------+----------------------------------------------------------------------+ -| extract_peratom | provide access to internal per-atom data | -+---------------------------------+----------------------------------------------------------------------+ -| setup | initialization at the beginning of a run | -+---------------------------------+----------------------------------------------------------------------+ -| finish | called at the end of a run, e.g. to print | -+---------------------------------+----------------------------------------------------------------------+ -| write & read_restart | write/read i,j pair coeffs to restart files | -+---------------------------------+----------------------------------------------------------------------+ -| write & read_restart_settings | write/read global settings to restart files | -+---------------------------------+----------------------------------------------------------------------+ -| write_data | write Pair Coeffs section to data file | -+---------------------------------+----------------------------------------------------------------------+ -| write_data_all | write PairIJ Coeffs section to data file | -+---------------------------------+----------------------------------------------------------------------+ -| pack & unpack_forward_comm | copy data to and from buffer if style uses forward communication | -+---------------------------------+----------------------------------------------------------------------+ -| pack & unpack_reverse_comm | copy data to and from buffer if style uses reverse communication | -+---------------------------------+----------------------------------------------------------------------+ -| reinit | reset all type-based parameters, called by fix adapt for example | -+---------------------------------+----------------------------------------------------------------------+ -| reset_dt | called when the time step is changed by timestep or fix reset/dt | -+---------------------------------+----------------------------------------------------------------------+ ++---------------------------------+------------------------------------------------------------------------+ +| Optional | methods that have a default or dummy implementation | ++=================================+========================================================================+ +| init_one | perform initialization for one i,j type pair | ++---------------------------------+------------------------------------------------------------------------+ +| init_style | style initialization: request neighbor list(s), error checks | ++---------------------------------+------------------------------------------------------------------------+ +| init_list | Neighbor class callback function to pass neighbor list to pair style | ++---------------------------------+------------------------------------------------------------------------+ +| single | force/r and energy of a single pairwise interaction between two atoms | ++---------------------------------+------------------------------------------------------------------------+ +| compute_inner/middle/outer | versions of compute used by rRESPA | ++---------------------------------+------------------------------------------------------------------------+ +| memory_usage | return estimated amount of memory used by the pair style | ++---------------------------------+------------------------------------------------------------------------+ +| modify_params | process arguments to pair_modify command | ++---------------------------------+------------------------------------------------------------------------+ +| extract | provide access to internal scalar or per-type data like cutoffs | ++---------------------------------+------------------------------------------------------------------------+ +| extract_peratom | provide access to internal per-atom data | ++---------------------------------+------------------------------------------------------------------------+ +| setup | initialization at the beginning of a run | ++---------------------------------+------------------------------------------------------------------------+ +| finish | called at the end of a run, e.g. to print | ++---------------------------------+------------------------------------------------------------------------+ +| write & read_restart | write/read i,j pair coeffs to restart files | ++---------------------------------+------------------------------------------------------------------------+ +| write & read_restart_settings | write/read global settings to restart files | ++---------------------------------+------------------------------------------------------------------------+ +| write_data | write Pair Coeffs section to data file | ++---------------------------------+------------------------------------------------------------------------+ +| write_data_all | write PairIJ Coeffs section to data file | ++---------------------------------+------------------------------------------------------------------------+ +| pack & unpack_forward_comm | copy data to and from buffer if style uses forward communication | ++---------------------------------+------------------------------------------------------------------------+ +| pack & unpack_reverse_comm | copy data to and from buffer if style uses reverse communication | ++---------------------------------+------------------------------------------------------------------------+ +| reinit | reset all type-based parameters, called by fix adapt for example | ++---------------------------------+------------------------------------------------------------------------+ +| reset_dt | called when the time step is changed by timestep or fix reset/dt | ++---------------------------------+------------------------------------------------------------------------+ Here is a list of flags or settings that should be set in the constructor of the derived pair class when they differ from the default diff --git a/doc/src/angle_style.rst b/doc/src/angle_style.rst index eeb174e772..dc16a3fbaa 100644 --- a/doc/src/angle_style.rst +++ b/doc/src/angle_style.rst @@ -52,7 +52,7 @@ file; angle coefficients need to be re-specified. exist between 3 bonded atoms. In the formulas listed for each angle style, *theta* is the angle -between the 3 atoms in the angle. +between the three atoms in the angle. ---------- diff --git a/doc/src/angle_write.rst b/doc/src/angle_write.rst index 702553bcd9..11691042a9 100644 --- a/doc/src/angle_write.rst +++ b/doc/src/angle_write.rst @@ -68,7 +68,7 @@ must be set before this command can be invoked. The table of the angle energy and force data data is created by using a separate, internally created, new LAMMPS instance with a dummy system of 3 atoms for which the angle potential energy is computed after -transferring the angle style and coefficients and arranging the 3 atoms +transferring the angle style and coefficients and arranging the three atoms into the corresponding geometries. The angle force is then determined from the potential energies through numerical differentiation. As a consequence of this approach, not all angle styles are compatible. The diff --git a/doc/src/bond_bpm_rotational.rst b/doc/src/bond_bpm_rotational.rst index 6734bd7bfe..3ecd1cf950 100644 --- a/doc/src/bond_bpm_rotational.rst +++ b/doc/src/bond_bpm_rotational.rst @@ -19,10 +19,10 @@ Syntax * N = prepare data for output every this many timesteps * attributes = zero or more of the below attributes may be appended - *id1, id2* = IDs of 2 atoms in the bond + *id1, id2* = IDs of two atoms in the bond *time* = the timestep the bond broke - *x, y, z* = the center of mass position of the 2 atoms when the bond broke (distance units) - *x/ref, y/ref, z/ref* = the initial center of mass position of the 2 atoms (distance units) + *x, y, z* = the center of mass position of the two atoms when the bond broke (distance units) + *x/ref, y/ref, z/ref* = the initial center of mass position of the two atoms (distance units) *overlay/pair* value = *yes* or *no* bonded particles will still interact with pair forces diff --git a/doc/src/bond_bpm_spring.rst b/doc/src/bond_bpm_spring.rst index a03c832249..81582bd5ea 100644 --- a/doc/src/bond_bpm_spring.rst +++ b/doc/src/bond_bpm_spring.rst @@ -19,10 +19,10 @@ Syntax * N = prepare data for output every this many timesteps * attributes = zero or more of the below attributes may be appended - *id1, id2* = IDs of 2 atoms in the bond + *id1, id2* = IDs of two atoms in the bond *time* = the timestep the bond broke - *x, y, z* = the center of mass position of the 2 atoms when the bond broke (distance units) - *x/ref, y/ref, z/ref* = the initial center of mass position of the 2 atoms (distance units) + *x, y, z* = the center of mass position of the two atoms when the bond broke (distance units) + *x/ref, y/ref, z/ref* = the initial center of mass position of the two atoms (distance units) *overlay/pair* value = *yes* or *no* bonded particles will still interact with pair forces diff --git a/doc/src/bond_rheo_shell.rst b/doc/src/bond_rheo_shell.rst index f83219b9f3..992917c104 100644 --- a/doc/src/bond_rheo_shell.rst +++ b/doc/src/bond_rheo_shell.rst @@ -22,10 +22,10 @@ Syntax * N = prepare data for output every this many timesteps * attributes = zero or more of the below attributes may be appended - *id1, id2* = IDs of 2 atoms in the bond + *id1, id2* = IDs of two atoms in the bond *time* = the timestep the bond broke - *x, y, z* = the center of mass position of the 2 atoms when the bond broke (distance units) - *x/ref, y/ref, z/ref* = the initial center of mass position of the 2 atoms (distance units) + *x, y, z* = the center of mass position of the two atoms when the bond broke (distance units) + *x/ref, y/ref, z/ref* = the initial center of mass position of the two atoms (distance units) Examples """""""" diff --git a/doc/src/compute_bond_local.rst b/doc/src/compute_bond_local.rst index 10e86bbe44..5036358c8c 100644 --- a/doc/src/compute_bond_local.rst +++ b/doc/src/compute_bond_local.rst @@ -61,7 +61,7 @@ processors, equals the number of bonds in the system, modified by the group parameter as explained below. All these properties are computed for the pair of atoms in a bond, -whether the 2 atoms represent a simple diatomic molecule, or are part +whether the two atoms represent a simple diatomic molecule, or are part of some larger molecule. The value *dist* is the current length of the bond. @@ -82,7 +82,7 @@ non-central forces, such as :doc:`bond_style bpm/rotational components of the normal force component. The remaining properties are all computed for motion of the two atoms -relative to the center of mass (COM) velocity of the 2 atoms in the +relative to the center of mass (COM) velocity of the two atoms in the bond. The value *engvib* is the vibrational kinetic energy of the two atoms diff --git a/doc/src/compute_property_local.rst b/doc/src/compute_property_local.rst index a21e6d4058..db46953f6d 100644 --- a/doc/src/compute_property_local.rst +++ b/doc/src/compute_property_local.rst @@ -28,28 +28,28 @@ Syntax .. parsed-literal:: - natom1, natom2 = store IDs of 2 atoms in each pair (within neighbor cutoff) - ntype1, ntype2 = store types of 2 atoms in each pair (within neighbor cutoff) + natom1, natom2 = store IDs of two atoms in each pair (within neighbor cutoff) + ntype1, ntype2 = store types of two atoms in each pair (within neighbor cutoff) * Pair attributes .. parsed-literal:: - patom1, patom2 = store IDs of 2 atoms in each pair (within force cutoff) - ptype1, ptype2 = store types of 2 atoms in each pair (within force cutoff) + patom1, patom2 = store IDs of two atoms in each pair (within force cutoff) + ptype1, ptype2 = store types of two atoms in each pair (within force cutoff) * Bond attributes .. parsed-literal:: - batom1, batom2 = store IDs of 2 atoms in each bond + batom1, batom2 = store IDs of two atoms in each bond btype = store bond type of each bond * Angle attributes .. parsed-literal:: - aatom1, aatom2, aatom3 = store IDs of 3 atoms in each angle + aatom1, aatom2, aatom3 = store IDs of three atoms in each angle atype = store angle type of each angle * Dihedral attributes @@ -146,10 +146,10 @@ from this command and output by the :doc:`dump local ` command in a consistent way. The *natom1* and *natom2* or *patom1* and *patom2* attributes refer -to the atom IDs of the 2 atoms in each pairwise interaction computed +to the atom IDs of the two atoms in each pairwise interaction computed by the :doc:`pair_style ` command. The *ntype1* and *ntype2* or *ptype1* and *ptype2* attributes refer to the atom types -of the 2 atoms in each pairwise interaction. +of the two atoms in each pairwise interaction. .. note:: diff --git a/doc/src/compute_reduce.rst b/doc/src/compute_reduce.rst index c599761c39..9eafe7cd5a 100644 --- a/doc/src/compute_reduce.rst +++ b/doc/src/compute_reduce.rst @@ -193,7 +193,7 @@ with maximum stretch, you can do it as follows: thermo_style custom step temp c_3[1] c_3[2] c_3[3] The first two input values in the compute reduce command are vectors -with the IDs of the 2 atoms in each bond, using the +with the IDs of the two atoms in each bond, using the :doc:`compute property/local ` command. The last input value is bond distance, using the :doc:`compute bond/local ` command. Instead of taking the diff --git a/doc/src/compute_stress_atom.rst b/doc/src/compute_stress_atom.rst index 0fac47a6c0..e047423640 100644 --- a/doc/src/compute_stress_atom.rst +++ b/doc/src/compute_stress_atom.rst @@ -69,9 +69,9 @@ In case of compute *stress/atom*, the virial contribution is: The first term is a pairwise energy contribution where :math:`n` loops over the :math:`N_p` neighbors of atom :math:`I`, :math:`\mathbf{r}_1` -and :math:`\mathbf{r}_2` are the positions of the 2 atoms in the +and :math:`\mathbf{r}_2` are the positions of the two atoms in the pairwise interaction, and :math:`\mathbf{F}_1` and -:math:`\mathbf{F}_2` are the forces on the 2 atoms resulting from the +:math:`\mathbf{F}_2` are the forces on the two atoms resulting from the pairwise interaction. The second term is a bond contribution of similar form for the :math:`N_b` bonds which atom :math:`I` is part of. There are similar terms for the :math:`N_a` angle, :math:`N_d` diff --git a/doc/src/fix_bond_create.rst b/doc/src/fix_bond_create.rst index a0a8160fb3..4b5d421808 100644 --- a/doc/src/fix_bond_create.rst +++ b/doc/src/fix_bond_create.rst @@ -18,7 +18,7 @@ Syntax * style = *bond/create* or *bond/create/angle* * Nevery = attempt bond creation every this many steps * itype,jtype = atoms of itype can bond to atoms of jtype (1-Ntypes or type label) -* Rmin = 2 atoms separated by less than Rmin can bond (distance units) +* Rmin = two atoms separated by less than Rmin can bond (distance units) * bondtype = type of created bonds (integer or type label) * zero or more keyword/value pairs may be appended to args * keyword = *iparam* or *jparam* or *prob* or *atype* or *dtype* or *itype* or *aconstrain* diff --git a/doc/src/fix_bond_swap.rst b/doc/src/fix_bond_swap.rst index 6448dd6e1c..c87054081d 100644 --- a/doc/src/fix_bond_swap.rst +++ b/doc/src/fix_bond_swap.rst @@ -111,7 +111,7 @@ be met: 4. The molecule IDs of A1 and B1 must be the same (see below). If an eligible B1 partner is found, the energy change due to swapping -the 2 bonds is computed. This includes changes in pairwise, bond, and +the two bonds is computed. This includes changes in pairwise, bond, and angle energies due to the altered connectivity of the 2 chains. Dihedral and improper interactions are not allowed to be defined when this fix is used. diff --git a/doc/src/fix_nve_limit.rst b/doc/src/fix_nve_limit.rst index b00a5d64ca..23517aea40 100644 --- a/doc/src/fix_nve_limit.rst +++ b/doc/src/fix_nve_limit.rst @@ -32,7 +32,7 @@ Normally this would generate huge forces which would blow atoms out of the simulation box, causing LAMMPS to stop with an error. Using this fix can overcome that problem. Forces on atoms must still -be computable (which typically means 2 atoms must have a separation +be computable (which typically means two atoms must have a separation distance > 0.0). But large velocities generated by large forces are reset to a value that corresponds to a displacement of length *xmax* in a single timestep. *Xmax* is specified in distance units; see the diff --git a/doc/src/fix_restrain.rst b/doc/src/fix_restrain.rst index 3b124dd010..1c70793bdc 100644 --- a/doc/src/fix_restrain.rst +++ b/doc/src/fix_restrain.rst @@ -18,19 +18,19 @@ Syntax .. parsed-literal:: *bond* args = atom1 atom2 Kstart Kstop r0start (r0stop) - atom1,atom2 = IDs of 2 atoms in bond + atom1,atom2 = IDs of two atoms in bond Kstart,Kstop = restraint coefficients at start/end of run (energy units) r0start = equilibrium bond distance at start of run (distance units) r0stop = equilibrium bond distance at end of run (optional) (distance units). If not specified it is assumed to be equal to r0start *lbound* args = atom1 atom2 Kstart Kstop r0start (r0stop) - atom1,atom2 = IDs of 2 atoms in bond + atom1,atom2 = IDs of two atoms in bond Kstart,Kstop = restraint coefficients at start/end of run (energy units) r0start = equilibrium bond distance at start of run (distance units) r0stop = equilibrium bond distance at end of run (optional) (distance units). If not specified it is assumed to be equal to r0start *angle* args = atom1 atom2 atom3 Kstart Kstop theta0 - atom1,atom2,atom3 = IDs of 3 atoms in angle, atom2 = middle atom + atom1,atom2,atom3 = IDs of three atoms in angle, atom2 = middle atom Kstart,Kstop = restraint coefficients at start/end of run (energy units) theta0 = equilibrium angle theta (degrees) *dihedral* args = atom1 atom2 atom3 atom4 Kstart Kstop phi0 keyword/value diff --git a/doc/src/fix_shake.rst b/doc/src/fix_shake.rst index 4129dcd9af..339d0fd68c 100644 --- a/doc/src/fix_shake.rst +++ b/doc/src/fix_shake.rst @@ -123,7 +123,7 @@ single processor, to enable good parallel performance. A cluster is defined as a central atom connected to others in the cluster by constrained bonds. LAMMPS allows for the following kinds of clusters to be constrained: one central atom bonded to 1 or 2 or 3 atoms, or -one central atom bonded to 2 others and the angle between the 3 atoms +one central atom bonded to 2 others and the angle between the three atoms also constrained. This means water molecules or CH2 or CH3 groups may be constrained, but not all the C-C backbone bonds of a long polymer chain. diff --git a/doc/src/fix_thermal_conductivity.rst b/doc/src/fix_thermal_conductivity.rst index 041fde8be5..53eace0340 100644 --- a/doc/src/fix_thermal_conductivity.rst +++ b/doc/src/fix_thermal_conductivity.rst @@ -58,7 +58,7 @@ are selected. The two sets of Nswap atoms are paired up and their velocities are exchanged. This effectively swaps their kinetic energies, assuming their masses are the same. If the masses are different, an exchange of velocities relative to center of mass motion -of the 2 atoms is performed, to conserve kinetic energy. Over time, +of the two atoms is performed, to conserve kinetic energy. Over time, this induces a temperature gradient in the system which can be measured using commands such as the following, which writes the temperature profile (assuming z = edim) to the file tmp.profile: diff --git a/doc/src/improper_class2.rst b/doc/src/improper_class2.rst index a84e92b090..4804116bb9 100644 --- a/doc/src/improper_class2.rst +++ b/doc/src/improper_class2.rst @@ -50,7 +50,7 @@ terms. Thus J (the second atom in the quadruplet) is the atom of symmetry in the 3 :math:`\chi` angles. The subscripts on the various :math:`\theta`\ s refer to different -combinations of 3 atoms (I,J,K,L) used to form a particular angle. +combinations of three atoms (I,J,K,L) used to form a particular angle. E.g. :math:`\theta_{ijl}` is the angle formed by atoms I,J,L with J in the middle. :math:`\theta_1`, :math:`\theta_2`, :math:`\theta_3` are the equilibrium positions of those angles. Again, diff --git a/doc/src/molecule.rst b/doc/src/molecule.rst index 1fe3f36eaa..55972d79bb 100644 --- a/doc/src/molecule.rst +++ b/doc/src/molecule.rst @@ -426,7 +426,7 @@ from 1 to Natoms, where Natoms = # of atoms in the molecule. * atom1,atom2,atom3 = IDs of atoms in angle The IDs for the three atoms in each angle should be values from 1 to -Natoms, where Natoms = # of atoms in the molecule. The 3 atoms are +Natoms, where Natoms = # of atoms in the molecule. The three atoms are ordered linearly within the angle. Thus the central atom (around which the angle is computed) is the atom2 in the list. @@ -586,10 +586,10 @@ the central atom and the first non-central atom (value b in the Shake Atoms section), b = bondtype of the bond between the central atom and the second non-central atom (value c in the Shake Atoms section), and c = the angle type (1 to Nangletypes, or angle type label) of the angle -between the 3 atoms. +between the three atoms. If flag = 2, only a is listed, where a = bondtype of the bond between -the 2 atoms in the cluster. +the two atoms in the cluster. If flag = 3, a,b are listed, where a = bondtype of the bond between the central atom and the first non-central atom (value b in the Shake diff --git a/doc/src/pair_atm.rst b/doc/src/pair_atm.rst index 18c66961fb..3e89bba243 100644 --- a/doc/src/pair_atm.rst +++ b/doc/src/pair_atm.rst @@ -56,7 +56,7 @@ potential using the :doc:`pair_style hybrid/overlay ` command as in the example above. The potential for a triplet of atom is calculated only if all 3 distances -:math:`r_{12}`, :math:`r_{23}`, :math:`r_{31}` between the 3 atoms satisfy +:math:`r_{12}`, :math:`r_{23}`, :math:`r_{31}` between the three atoms satisfy :math:`r_{IJ} < \text{cutoff}`. In addition, the product of the 3 distances :math:`r_{12} r_{23} r_{31}` < cutoff_triple :math:`^3` is required, which excludes from calculation the triplets with small contribution to the diff --git a/doc/src/pair_buck6d_coul_gauss.rst b/doc/src/pair_buck6d_coul_gauss.rst index be23f11416..51cdbb4814 100644 --- a/doc/src/pair_buck6d_coul_gauss.rst +++ b/doc/src/pair_buck6d_coul_gauss.rst @@ -82,7 +82,7 @@ is thus evaluated as: E = \frac{C_{q_i q_j}}{\epsilon r_{ij}}\,\, \textrm{erf}\left(\alpha_{ij} r_{ij}\right)\quad\quad\quad r < r_c where C is an energy-conversion constant, :math:`q_i` and :math:`q_j` -are the charges on the 2 atoms, epsilon is the dielectric constant which +are the charges on the two atoms, epsilon is the dielectric constant which can be set by the :doc:`dielectric ` command, :math:`\alpha` is the ion pair dependent damping parameter and erf() is the error-function. The cutoff :math:`r_c` truncates the interaction distance. diff --git a/doc/src/pair_charmm.rst b/doc/src/pair_charmm.rst index 15ed40e0ec..8a8dc89fcc 100644 --- a/doc/src/pair_charmm.rst +++ b/doc/src/pair_charmm.rst @@ -198,7 +198,7 @@ Note that :math:`\sigma` is defined in the LJ formula as the zero-crossing distance for the potential, not as the energy minimum at :math:`2^{1/6} \sigma`. The latter 2 coefficients are optional. If they are specified, they -are used in the LJ formula between 2 atoms of these types which are +are used in the LJ formula between two atoms of these types which are also first and fourth atoms in any dihedral. No cutoffs are specified because the CHARMM force field does not allow varying cutoffs for individual atom pairs; all pairs use the global cutoff(s) specified in diff --git a/doc/src/pair_coul.rst b/doc/src/pair_coul.rst index 2a011dc2d2..3043aa34ac 100644 --- a/doc/src/pair_coul.rst +++ b/doc/src/pair_coul.rst @@ -149,7 +149,7 @@ potential given by E = \frac{C q_i q_j}{\epsilon r} \qquad r < r_c where C is an energy-conversion constant, Qi and Qj are the charges on -the 2 atoms, and :math:`\epsilon` is the dielectric constant which can be set +the two atoms, and :math:`\epsilon` is the dielectric constant which can be set by the :doc:`dielectric ` command. The cutoff :math:`r_c` truncates the interaction distance. diff --git a/doc/src/pair_fep_soft.rst b/doc/src/pair_fep_soft.rst index 20e17ce0b4..af8d0668c0 100644 --- a/doc/src/pair_fep_soft.rst +++ b/doc/src/pair_fep_soft.rst @@ -221,7 +221,7 @@ Coulomb interactions can also be damped with a soft core at short distance, (1-\lambda)^2 + r^2 \right]^{1/2}} \qquad r < r_c In the Coulomb part :math:`C` is an energy-conversion constant, :math:`q_i` and -:math:`q_j` are the charges on the 2 atoms, and epsilon is the dielectric +:math:`q_j` are the charges on the two atoms, and epsilon is the dielectric constant which can be set by the :doc:`dielectric ` command. The coefficient lambda is an activation parameter. When :math:`\lambda = 1` the diff --git a/doc/src/pair_lj_cut_coul.rst b/doc/src/pair_lj_cut_coul.rst index d1d80aa7e8..aa5f7a2620 100644 --- a/doc/src/pair_lj_cut_coul.rst +++ b/doc/src/pair_lj_cut_coul.rst @@ -142,7 +142,7 @@ Style *lj/cut/coul/cut* adds a Coulombic pairwise interaction given by E = \frac{C q_i q_j}{\epsilon r} \qquad r < r_c where :math:`C` is an energy-conversion constant, :math:`q_i` and :math:`q_j` -are the charges on the 2 atoms, and :math:`\epsilon` is the dielectric +are the charges on the two atoms, and :math:`\epsilon` is the dielectric constant which can be set by the :doc:`dielectric ` command. If one cutoff is specified in the pair_style command, it is used for both the LJ and Coulombic terms. If two cutoffs are specified, they are diff --git a/doc/src/pair_lj_cut_tip4p.rst b/doc/src/pair_lj_cut_tip4p.rst index d95f356ab7..f30e474f9a 100644 --- a/doc/src/pair_lj_cut_tip4p.rst +++ b/doc/src/pair_lj_cut_tip4p.rst @@ -110,7 +110,7 @@ They add Coulombic pairwise interactions given by E = \frac{C q_i q_j}{\epsilon r} \qquad r < r_c where :math:`C` is an energy-conversion constant, :math:`q_i` and :math:`q_j` -are the charges on the 2 atoms, and :math:`\epsilon` is the dielectric +are the charges on the two atoms, and :math:`\epsilon` is the dielectric constant which can be set by the :doc:`dielectric ` command. If one cutoff is specified in the pair_style command, it is used for both the LJ and Coulombic terms. If two cutoffs are specified, they are diff --git a/doc/src/pair_lj_long.rst b/doc/src/pair_lj_long.rst index 02ce9b0de5..050d1c0602 100644 --- a/doc/src/pair_lj_long.rst +++ b/doc/src/pair_lj_long.rst @@ -85,7 +85,7 @@ potential parameters, plus the Coulomb potential, given by: E = \frac{C q_i q_j}{\epsilon r} \qquad r < r_c where C is an energy-conversion constant, :math:`q_i` and :math:`q_j` are the charges on -the 2 atoms, :math:`\epsilon` is the dielectric constant which can be set by +the two atoms, :math:`\epsilon` is the dielectric constant which can be set by the :doc:`dielectric ` command, and :math:`r_c` is the cutoff. If one cutoff is specified in the pair_style command, it is used for both the LJ and Coulombic terms. If two cutoffs are specified, they are diff --git a/doc/src/pair_lj_switch3_coulgauss_long.rst b/doc/src/pair_lj_switch3_coulgauss_long.rst index 19ca8df973..0b2aeebf9b 100644 --- a/doc/src/pair_lj_switch3_coulgauss_long.rst +++ b/doc/src/pair_lj_switch3_coulgauss_long.rst @@ -83,7 +83,7 @@ is combined with Coulomb interaction between Gaussian charge densities: E = \frac{q_i q_j \mathrm{erf}\left( r/\sqrt{\gamma_1^2+\gamma_2^2} \right) }{\epsilon r_{ij}} -where :math:`q_i` and :math:`q_j` are the charges on the 2 atoms, +where :math:`q_i` and :math:`q_j` are the charges on the two atoms, :math:`\epsilon` is the dielectric constant which can be set by the :doc:`dielectric ` command, :math:`\gamma_i` and :math:`\gamma_j` are the widths of the Gaussian charge distribution and diff --git a/doc/src/pair_nm.rst b/doc/src/pair_nm.rst index 2256c7f220..e34ff947d7 100644 --- a/doc/src/pair_nm.rst +++ b/doc/src/pair_nm.rst @@ -98,7 +98,7 @@ Style *nm/cut/coul/cut* adds a Coulombic pairwise interaction given by E = \frac{C q_i q_j}{\epsilon r} \qquad r < r_c where :math:`C` is an energy-conversion constant, :math:`q_i` and :math:`q_j` -are the charges on the 2 atoms, and epsilon is the dielectric constant which can +are the charges on the two atoms, and epsilon is the dielectric constant which can be set by the :doc:`dielectric ` command. If one cutoff is specified in the pair_style command, it is used for both the N-M and Coulombic terms. If two cutoffs are specified, they are used as cutoffs for the N-M and diff --git a/doc/src/pair_table_rx.rst b/doc/src/pair_table_rx.rst index 094107d9ef..84e7a49257 100644 --- a/doc/src/pair_table_rx.rst +++ b/doc/src/pair_table_rx.rst @@ -49,7 +49,7 @@ distances. During a simulation, these tables are used to interpolate energy and force values as needed. The interpolation is done in one of 4 styles: *lookup*, *linear*, *spline*, or *bitmap*\ . -For the *lookup* style, the distance between 2 atoms is used to find +For the *lookup* style, the distance between two atoms is used to find the nearest table entry, which is the energy or force. For the *linear* style, the pair distance is used to find 2 diff --git a/doc/src/pair_tracker.rst b/doc/src/pair_tracker.rst index e34bedca2c..027c22104f 100644 --- a/doc/src/pair_tracker.rst +++ b/doc/src/pair_tracker.rst @@ -33,13 +33,13 @@ Syntax .. parsed-literal:: - id1, id2 = IDs of the 2 atoms in each pair interaction - time/created = the timestep that the 2 atoms began interacting - time/broken = the timestep that the 2 atoms stopped interacting - time/total = the total number of timesteps the 2 atoms interacted - r/min = the minimum radial distance between the 2 atoms during the interaction (distance units) - r/ave = the average radial distance between the 2 atoms during the interaction (distance units) - x, y, z = the center of mass position of the 2 atoms when they stopped interacting (distance units) + id1, id2 = IDs of the two atoms in each pair interaction + time/created = the timestep that the two atoms began interacting + time/broken = the timestep that the two atoms stopped interacting + time/total = the total number of timesteps the two atoms interacted + r/min = the minimum radial distance between the two atoms during the interaction (distance units) + r/ave = the average radial distance between the two atoms during the interaction (distance units) + x, y, z = the center of mass position of the two atoms when they stopped interacting (distance units) Examples """""""" diff --git a/doc/src/read_data.rst b/doc/src/read_data.rst index cbeb46eb3e..225d3fa1c8 100644 --- a/doc/src/read_data.rst +++ b/doc/src/read_data.rst @@ -750,7 +750,7 @@ example: 2 2 17 29 430 -The 3 atoms are ordered linearly within the angle. Thus the central +The three atoms are ordered linearly within the angle. Thus the central atom (around which the angle is computed) is the atom2 in the list. E.g. H,O,H for a water molecule. The *Angles* section must appear after the *Atoms* section. From e4b9da147ad01bea8008e58cd8722de76a9dddc7 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 17 Aug 2024 21:28:56 -0400 Subject: [PATCH 354/499] reintroduce facility to skip over outlier data due to corrupted data --- tools/lammps-gui/chartviewer.cpp | 27 +++++++++++++++++++++++---- 1 file changed, 23 insertions(+), 4 deletions(-) diff --git a/tools/lammps-gui/chartviewer.cpp b/tools/lammps-gui/chartviewer.cpp index 4779bf758b..413a169468 100644 --- a/tools/lammps-gui/chartviewer.cpp +++ b/tools/lammps-gui/chartviewer.cpp @@ -345,15 +345,34 @@ ChartViewer::ChartViewer(const QString &title, int _index, QWidget *parent) : void ChartViewer::add_data(int step, double data) { - QSettings settings; - auto updchart = settings.value("updchart", "500").toInt(); - if (last_step < step) { last_step = step; + // do not add data that deviates by more than 5 sigma from the average + // over the last 5 to 20 data items. this is a hack to work around + // getting corrupted data from lammps_get_last_thermo() + const auto &points = series->points(); + const auto count = points.count(); + if (count > 4) { + double ysum = 0.0; + double ysumsq = 0.0; + int first = count - 20; + if (first < 0) first = 0; + for (int i = first; i < count; ++i) { + double val = points[i].y(); + ysum += val; + ysumsq += val * val; + } + const double num = count - first; + const double avg = ysum / num; + const double avgsq = ysumsq / num; + if (fabs(data - avg) > (5.0 * sqrt(avgsq - (avg * avg)))) return; + } series->append(step, data); - if (last_update.msecsTo(QTime::currentTime()) > updchart) { + QSettings settings; + // update the chart display only after at least updchart milliseconds have passed + if (last_update.msecsTo(QTime::currentTime()) > settings.value("updchart", "500").toInt()) { last_update = QTime::currentTime(); reset_zoom(); } From 98a7e045bbc91a321c0920b0b7868250f1689a40 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 18 Aug 2024 00:53:10 -0400 Subject: [PATCH 355/499] add smoothed plot to chart windows --- tools/lammps-gui/chartviewer.cpp | 552 ++++++++++++++++++++++++++++++- tools/lammps-gui/chartviewer.h | 14 +- tools/lammps-gui/lammpsgui.qrc | 1 + tools/lammps-gui/preferences.cpp | 4 +- 4 files changed, 565 insertions(+), 6 deletions(-) diff --git a/tools/lammps-gui/chartviewer.cpp b/tools/lammps-gui/chartviewer.cpp index 413a169468..c8fe04ffef 100644 --- a/tools/lammps-gui/chartviewer.cpp +++ b/tools/lammps-gui/chartviewer.cpp @@ -18,6 +18,7 @@ #include #include #include +#include #include #include #include @@ -32,6 +33,7 @@ #include #include #include +#include #include #include #include @@ -54,6 +56,20 @@ ChartWindow::ChartWindow(const QString &_filename, QWidget *parent) : // workaround for incorrect highlight bug on macOS auto *dummy = new QPushButton(QIcon(), ""); dummy->hide(); + + smooth = new QCheckBox("Show smooth graph"); + smooth->setCheckState(Qt::Unchecked); + window = new QSpinBox; + window->setRange(5, 100); + window->setValue(10); + window->setEnabled(false); + window->setToolTip("Smoothing Window Size"); + order = new QSpinBox; + order->setRange(1, 10); + order->setValue(4); + order->setEnabled(false); + order->setToolTip("Smoothing Order"); + auto *normal = new QPushButton(QIcon(":/icons/gtk-zoom-fit.png"), ""); normal->setToolTip("Reset zoom to normal"); @@ -61,7 +77,12 @@ ChartWindow::ChartWindow(const QString &_filename, QWidget *parent) : top->addWidget(menu); top->addSpacerItem(new QSpacerItem(1, 1, QSizePolicy::Expanding, QSizePolicy::Minimum)); top->addWidget(dummy); + top->addWidget(smooth); + top->addWidget(window); + top->addWidget(order); + top->addWidget(new QLabel(" ")); top->addWidget(normal); + top->addWidget(new QLabel(" ")); top->addWidget(new QLabel("Select data:")); top->addWidget(columns); saveAsAct = file->addAction("&Save Graph As...", this, &ChartWindow::saveAs); @@ -86,6 +107,11 @@ ChartWindow::ChartWindow(const QString &_filename, QWidget *parent) : layout->addLayout(top); setLayout(layout); + connect(smooth, &QPushButton::released, this, &ChartWindow::update_smooth); + connect(window, &QAbstractSpinBox::editingFinished, this, &ChartWindow::update_smooth); + connect(order, &QAbstractSpinBox::editingFinished, this, &ChartWindow::update_smooth); + connect(window, &QSpinBox::valueChanged, this, &ChartWindow::update_smooth); + connect(order, &QSpinBox::valueChanged, this, &ChartWindow::update_smooth); connect(normal, &QPushButton::released, this, &ChartWindow::reset_zoom); connect(columns, SIGNAL(currentIndexChanged(int)), this, SLOT(change_chart(int))); installEventFilter(this); @@ -160,6 +186,19 @@ void ChartWindow::stop_run() if (main) main->stop_run(); } +void ChartWindow::update_smooth() +{ + bool do_smooth = smooth->isChecked(); + window->setEnabled(do_smooth); + order->setEnabled(do_smooth); + + int wval = window->value(); + int oval = order->value(); + + for (auto &c : charts) + c->smooth_param(do_smooth, wval, oval); +} + void ChartWindow::saveAs() { if (charts.empty()) return; @@ -317,8 +356,9 @@ bool ChartWindow::eventFilter(QObject *watched, QEvent *event) /* -------------------------------------------------------------------- */ ChartViewer::ChartViewer(const QString &title, int _index, QWidget *parent) : - QChartView(parent), last_step(-1), index(_index), chart(new QChart), series(new QLineSeries), - xaxis(new QValueAxis), yaxis(new QValueAxis) + QChartView(parent), last_step(-1), index(_index), window(10), order(4), chart(new QChart), + series(new QLineSeries), smooth(nullptr), xaxis(new QValueAxis), yaxis(new QValueAxis), + do_smooth(false) { chart->legend()->hide(); chart->addAxis(xaxis, Qt::AlignBottom); @@ -343,6 +383,17 @@ ChartViewer::ChartViewer(const QString &title, int _index, QWidget *parent) : /* -------------------------------------------------------------------- */ +ChartViewer::~ChartViewer() +{ + delete xaxis; + delete yaxis; + delete smooth; + delete series; + delete chart; +} + +/* -------------------------------------------------------------------- */ + void ChartViewer::add_data(int step, double data) { if (last_step < step) { @@ -375,6 +426,7 @@ void ChartViewer::add_data(int step, double data) if (last_update.msecsTo(QTime::currentTime()) > settings.value("updchart", "500").toInt()) { last_update = QTime::currentTime(); reset_zoom(); + update_smooth(); } } } @@ -385,6 +437,7 @@ void ChartViewer::reset_zoom() { auto points = series->points(); + // get min/max for plot qreal xmin = 1.0e100; qreal xmax = -1.0e100; qreal ymin = 1.0e100; @@ -396,6 +449,17 @@ void ChartViewer::reset_zoom() ymax = qMax(ymax, p.y()); } + // if plotting the smoothed plot, check for its min/max values, too + if (smooth) { + auto spoints = smooth->points(); + for (auto &p : spoints) { + xmin = qMin(xmin, p.x()); + xmax = qMax(xmax, p.x()); + ymin = qMin(ymin, p.y()); + ymax = qMax(ymax, p.y()); + } + } + // avoid (nearly) empty ranges double deltax = xmax - xmin; if ((deltax / ((xmax == 0.0) ? 1.0 : xmax)) < 1.0e-10) { @@ -423,6 +487,490 @@ void ChartViewer::reset_zoom() yaxis->setRange(ymin, ymax); } +/* -------------------------------------------------------------------- */ + +void ChartViewer::smooth_param(bool _do_smooth, int _window, int _order) +{ + // turn off smooth plot + if (!_do_smooth) { + if (smooth) { + chart->removeSeries(smooth); + delete smooth; + smooth = nullptr; + } + } + do_smooth = _do_smooth; + window = _window; + order = _order; + update_smooth(); +} + +/* -------------------------------------------------------------------- */ + +// update smooth plot data + +static QList calc_sgsmooth(const QList &input, const int window, const int order); + +void ChartViewer::update_smooth() +{ + if (do_smooth) { + if (series->count() > (2 * window)) { + if (!smooth) { + smooth = new QLineSeries; + chart->addSeries(smooth); + smooth->attachAxis(xaxis); + smooth->attachAxis(yaxis); + } + smooth->clear(); + smooth->append(calc_sgsmooth(series->points(), window, order)); + } + } +} + +//! default convergence +static constexpr double TINY_FLOAT = 1.0e-300; + +//! comfortable array of doubles +typedef std::vector float_vect; +//! comfortable array of ints; +typedef std::vector int_vect; + +// savitzky golay smoothing. +static float_vect sg_smooth(const float_vect &v, const int w, const int deg); + +QList calc_sgsmooth(const QList &input, int window, int order) +{ + const int ndat = input.count(); + if (ndat < 2 * window + 2) window = ndat / 2 - 1; + + if (window > 1) { + float_vect in(ndat); + QList rv; + + for (int i = 0; i < ndat; ++i) { + in[i] = input[i].y(); + } + float_vect out = sg_smooth(in, window, order); + + for (int i = 0; i < ndat; ++i) { + rv.append(QPointF(input[i].x(), out[i])); + } + return rv; + } else { + return input; + } +} + +/*! matrix class. + * + * This is a matrix class derived from a vector of float_vects. Note that + * the matrix elements indexed [row][column] with indices starting at 0 (c + * style). Also note that because of its design looping through rows should + * be faster than looping through columns. + * + * \brief two dimensional floating point array + */ +class float_mat : public std::vector { +private: + //! disable the default constructor + explicit float_mat() {}; + //! disable assignment operator until it is implemented. + float_mat &operator=(const float_mat &) { return *this; }; + +public: + //! constructor with sizes + float_mat(const std::size_t rows, const std::size_t cols, const double def = 0.0); + //! copy constructor for matrix + float_mat(const float_mat &m); + //! copy constructor for vector + float_mat(const float_vect &v); + + //! use default destructor + // ~float_mat() {}; + + //! get size + int nr_rows(void) const { return size(); }; + //! get size + int nr_cols(void) const { return front().size(); }; +}; + +// constructor with sizes +float_mat::float_mat(const std::size_t rows, const std::size_t cols, const double defval) : + std::vector(rows) +{ + for (std::size_t i = 0; i < rows; ++i) { + (*this)[i].resize(cols, defval); + } +#if 0 + if ((rows < 1) || (cols < 1)) { + char buffer[1024]; + + sprintf(buffer, "cannot build matrix with %d rows and %d columns\n", + rows, cols); + sgs_error(buffer); + } +#endif +} + +// copy constructor for matrix +float_mat::float_mat(const float_mat &m) : std::vector(m.size()) +{ + + float_mat::iterator inew = begin(); + float_mat::const_iterator iold = m.begin(); + for (/* empty */; iold < m.end(); ++inew, ++iold) { + const auto oldsz = iold->size(); + inew->resize(oldsz); + const float_vect oldvec(*iold); + *inew = oldvec; + } +} + +// copy constructor for vector +float_mat::float_mat(const float_vect &v) : std::vector(1) +{ + + const auto oldsz = v.size(); + front().resize(oldsz); + front() = v; +} + +////////////////////// +// Helper functions // +////////////////////// + +//! permute() orders the rows of A to match the integers in the index array. +void permute(float_mat &A, int_vect &idx) +{ + int_vect i(idx.size()); + + for (int j = 0; j < A.nr_rows(); ++j) { + i[j] = j; + } + + // loop over permuted indices + for (int j = 0; j < A.nr_rows(); ++j) { + if (i[j] != idx[j]) { + + // search only the remaining indices + for (int k = j + 1; k < A.nr_rows(); ++k) { + if (i[k] == idx[j]) { + std::swap(A[j], A[k]); // swap the rows and + i[k] = i[j]; // the elements of + i[j] = idx[j]; // the ordered index. + break; // next j + } + } + } + } +} + +/*! \brief Implicit partial pivoting. + * + * The function looks for pivot element only in rows below the current + * element, A[idx[row]][column], then swaps that row with the current one in + * the index map. The algorithm is for implicit pivoting (i.e., the pivot is + * chosen as if the max coefficient in each row is set to 1) based on the + * scaling information in the vector scale. The map of swapped indices is + * recorded in swp. The return value is +1 or -1 depending on whether the + * number of row swaps was even or odd respectively. */ +static int partial_pivot(float_mat &A, const std::size_t row, const std::size_t col, + float_vect &scale, int_vect &idx, double tol) +{ + if (tol <= 0.0) tol = TINY_FLOAT; + + int swapNum = 1; + + // default pivot is the current position, [row,col] + std::size_t pivot = row; + double piv_elem = fabs(A[idx[row]][col]) * scale[idx[row]]; + + // loop over possible pivots below current + for (int j = row + 1; j < A.nr_rows(); ++j) { + + const double tmp = fabs(A[idx[j]][col]) * scale[idx[j]]; + + // if this elem is larger, then it becomes the pivot + if (tmp > piv_elem) { + pivot = j; + piv_elem = tmp; + } + } + +#if 0 + if(piv_elem < tol) { + sgs_error("partial_pivot(): Zero pivot encountered.\n") +#endif + + if (pivot > row) { // bring the pivot to the diagonal + int j = idx[row]; // reorder swap array + idx[row] = idx[pivot]; + idx[pivot] = j; + swapNum = -swapNum; // keeping track of odd or even swap + } + return swapNum; +} + +/*! \brief Perform backward substitution. + * + * Solves the system of equations A*b=a, ASSUMING that A is upper + * triangular. If diag==1, then the diagonal elements are additionally + * assumed to be 1. Note that the lower triangular elements are never + * checked, so this function is valid to use after a LU-decomposition in + * place. A is not modified, and the solution, b, is returned in a. */ +static void lu_backsubst(float_mat &A, float_mat &a, bool diag = false) +{ + for (int r = (A.nr_rows() - 1); r >= 0; --r) { + for (int c = (A.nr_cols() - 1); c > r; --c) { + for (int k = 0; k < A.nr_cols(); ++k) { + a[r][k] -= A[r][c] * a[c][k]; + } + } + if (!diag) { + for (int k = 0; k < A.nr_cols(); ++k) { + a[r][k] /= A[r][r]; + } + } + } +} + +/*! \brief Perform forward substitution. + * + * Solves the system of equations A*b=a, ASSUMING that A is lower + * triangular. If diag==1, then the diagonal elements are additionally + * assumed to be 1. Note that the upper triangular elements are never + * checked, so this function is valid to use after a LU-decomposition in + * place. A is not modified, and the solution, b, is returned in a. */ +static void lu_forwsubst(float_mat &A, float_mat &a, bool diag = true) +{ + for (int r = 0; r < A.nr_rows(); ++r) { + for (int c = 0; c < r; ++c) { + for (int k = 0; k < A.nr_cols(); ++k) { + a[r][k] -= A[r][c] * a[c][k]; + } + } + if (!diag) { + for (int k = 0; k < A.nr_cols(); ++k) { + a[r][k] /= A[r][r]; + } + } + } +} + +/*! \brief Performs LU factorization in place. + * + * This is Crout's algorithm (cf., Num. Rec. in C, Section 2.3). The map of + * swapped indeces is recorded in idx. The return value is +1 or -1 + * depending on whether the number of row swaps was even or odd + * respectively. idx must be preinitialized to a valid set of indices + * (e.g., {1,2, ... ,A.nr_rows()}). */ +static int lu_factorize(float_mat &A, int_vect &idx, double tol = TINY_FLOAT) +{ + if (tol <= 0.0) tol = TINY_FLOAT; +#if 0 + if ((A.nr_rows() == 0) || (A.nr_rows() != A.nr_cols())) { + sgs_error("lu_factorize(): cannot handle empty " + "or nonsquare matrices.\n"); + + return 0; + } +#endif + float_vect scale(A.nr_rows()); // implicit pivot scaling + for (int i = 0; i < A.nr_rows(); ++i) { + double maxval = 0.0; + for (int j = 0; j < A.nr_cols(); ++j) { + if (fabs(A[i][j]) > maxval) maxval = fabs(A[i][j]); + } + if (maxval == 0.0) { +#if 0 + sgs_error("lu_factorize(): zero pivot found.\n"); +#endif + return 0; + } + scale[i] = 1.0 / maxval; + } + + int swapNum = 1; + for (int c = 0; c < A.nr_cols(); ++c) { // loop over columns + swapNum *= partial_pivot(A, c, c, scale, idx, tol); // bring pivot to diagonal + for (int r = 0; r < A.nr_rows(); ++r) { // loop over rows + int lim = (r < c) ? r : c; + for (int j = 0; j < lim; ++j) { + A[idx[r]][c] -= A[idx[r]][j] * A[idx[j]][c]; + } + if (r > c) A[idx[r]][c] /= A[idx[c]][c]; + } + } + permute(A, idx); + return swapNum; +} + +/*! \brief Solve a system of linear equations. + * Solves the inhomogeneous matrix problem with lu-decomposition. Note that + * inversion may be accomplished by setting a to the identity_matrix. */ +static float_mat lin_solve(const float_mat &A, const float_mat &a, double tol = TINY_FLOAT) +{ + float_mat B(A); + float_mat b(a); + int_vect idx(B.nr_rows()); + + for (int j = 0; j < B.nr_rows(); ++j) { + idx[j] = j; // init row swap label array + } + lu_factorize(B, idx, tol); // get the lu-decomp. + permute(b, idx); // sort the inhomogeneity to match the lu-decomp + lu_forwsubst(B, b); // solve the forward problem + lu_backsubst(B, b); // solve the backward problem + return b; +} + +/////////////////////// +// related functions // +/////////////////////// + +//! Returns the inverse of a matrix using LU-decomposition. +static float_mat invert(const float_mat &A) +{ + const int n = A.size(); + float_mat E(n, n, 0.0); + float_mat B(A); + + for (int i = 0; i < n; ++i) { + E[i][i] = 1.0; + } + + return lin_solve(B, E); +} + +//! returns the transposed matrix. +static float_mat transpose(const float_mat &a) +{ + float_mat res(a.nr_cols(), a.nr_rows()); + + for (int i = 0; i < a.nr_rows(); ++i) { + for (int j = 0; j < a.nr_cols(); ++j) { + res[j][i] = a[i][j]; + } + } + return res; +} + +//! matrix multiplication. +float_mat operator*(const float_mat &a, const float_mat &b) +{ + float_mat res(a.nr_rows(), b.nr_cols()); +#if 0 + if (a.nr_cols() != b.nr_rows()) { + sgs_error("incompatible matrices in multiplication\n"); + return res; + } +#endif + for (int i = 0; i < a.nr_rows(); ++i) { + for (int j = 0; j < b.nr_cols(); ++j) { + double sum(0.0); + for (int k = 0; k < a.nr_cols(); ++k) { + sum += a[i][k] * b[k][j]; + } + res[i][j] = sum; + } + } + return res; +} + +//! calculate savitzky golay coefficients. +static float_vect sg_coeff(const float_vect &b, const std::size_t deg) +{ + const std::size_t rows(b.size()); + const std::size_t cols(deg + 1); + float_mat A(rows, cols); + float_vect res(rows); + + // generate input matrix for least squares fit + for (std::size_t i = 0; i < rows; ++i) { + for (std::size_t j = 0; j < cols; ++j) { + A[i][j] = pow(double(i), double(j)); + } + } + + float_mat c(invert(transpose(A) * A) * (transpose(A) * transpose(b))); + + for (std::size_t i = 0; i < b.size(); ++i) { + res[i] = c[0][0]; + for (std::size_t j = 1; j <= deg; ++j) { + res[i] += c[j][0] * pow(double(i), double(j)); + } + } + return res; +} + +/*! \brief savitzky golay smoothing. + * + * This method means fitting a polynome of degree 'deg' to a sliding window + * of width 2w+1 throughout the data. The needed coefficients are + * generated dynamically by doing a least squares fit on a "symmetric" unit + * vector of size 2w+1, e.g. for w=2 b=(0,0,1,0,0). evaluating the polynome + * yields the sg-coefficients. at the border non symmectric vectors b are + * used. */ +float_vect sg_smooth(const float_vect &v, const int width, const int deg) +{ + float_vect res(v.size(), 0.0); +#if 0 + if ((width < 1) || (deg < 0) || (v.size() < (2 * width + 2))) { + sgs_error("sgsmooth: parameter error.\n"); + return res; + } +#endif + const int window = 2 * width + 1; + const int endidx = v.size() - 1; + + // do a regular sliding window average + if (deg == 0) { + // handle border cases first because we need different coefficients + for (int i = 0; i < width; ++i) { + const double scale = 1.0 / double(i + 1); + const float_vect c1(width, scale); + for (int j = 0; j <= i; ++j) { + res[i] += c1[j] * v[j]; + res[endidx - i] += c1[j] * v[endidx - j]; + } + } + + // now loop over rest of data. reusing the "symmetric" coefficients. + const double scale = 1.0 / double(window); + const float_vect c2(window, scale); + for (std::size_t i = 0; i <= (v.size() - window); ++i) { + for (int j = 0; j < window; ++j) { + res[i + width] += c2[j] * v[i + j]; + } + } + return res; + } + + // handle border cases first because we need different coefficients + for (int i = 0; i < width; ++i) { + float_vect b1(window, 0.0); + b1[i] = 1.0; + + const float_vect c1(sg_coeff(b1, deg)); + for (int j = 0; j < window; ++j) { + res[i] += c1[j] * v[j]; + res[endidx - i] += c1[j] * v[endidx - j]; + } + } + + // now loop over rest of data. reusing the "symmetric" coefficients. + float_vect b2(window, 0.0); + b2[width] = 1.0; + const float_vect c2(sg_coeff(b2, deg)); + + for (std::size_t i = 0; i <= (v.size() - window); ++i) { + for (int j = 0; j < window; ++j) { + res[i + width] += c2[j] * v[i + j]; + } + } + return res; +} + // Local Variables: // c-basic-offset: 4 // End: diff --git a/tools/lammps-gui/chartviewer.h b/tools/lammps-gui/chartviewer.h index ca1c33979f..58f65ba215 100644 --- a/tools/lammps-gui/chartviewer.h +++ b/tools/lammps-gui/chartviewer.h @@ -17,14 +17,16 @@ #include #include #include -#include #include +#include class QAction; class QCloseEvent; class QEvent; class QMenuBar; class QMenu; +class QCheckBox; +class QSpinBox; namespace QtCharts { class ChartViewer; } @@ -49,6 +51,7 @@ private slots: void quit(); void reset_zoom(); void stop_run(); + void update_smooth(); void saveAs(); void exportDat(); @@ -67,6 +70,8 @@ private: QComboBox *columns; QAction *saveAsAct, *exportCsvAct, *exportDatAct, *exportYamlAct; QAction *closeAct, *stopAct, *quitAct; + QCheckBox *smooth; + QSpinBox *window, *order; QString filename; QList charts; @@ -85,9 +90,12 @@ class ChartViewer : public QChartView { public: explicit ChartViewer(const QString &title, int index, QWidget *parent = nullptr); + ~ChartViewer(); void add_data(int step, double data); void reset_zoom(); + void smooth_param(bool _do_smooth, int _window, int _order); + void update_smooth(); int get_index() const { return index; }; int get_count() const { return series->count(); } @@ -97,11 +105,13 @@ public: private: int last_step, index; + int window, order; QChart *chart; - QLineSeries *series; + QLineSeries *series, *smooth; QValueAxis *xaxis; QValueAxis *yaxis; QTime last_update; + bool do_smooth; }; } // namespace QtCharts #endif diff --git a/tools/lammps-gui/lammpsgui.qrc b/tools/lammps-gui/lammpsgui.qrc index 5de1a5efba..cf9dd20dda 100644 --- a/tools/lammps-gui/lammpsgui.qrc +++ b/tools/lammps-gui/lammpsgui.qrc @@ -13,6 +13,7 @@ icons/application-plot.png icons/application-yaml.png icons/axes-img.png + icons/chart-smooth.png icons/document-new.png icons/document-open-recent.png icons/document-open.png diff --git a/tools/lammps-gui/preferences.cpp b/tools/lammps-gui/preferences.cpp index bce4ed46b0..2955d37eb1 100644 --- a/tools/lammps-gui/preferences.cpp +++ b/tools/lammps-gui/preferences.cpp @@ -260,8 +260,8 @@ GeneralTab::GeneralTab(QSettings *_settings, LammpsWrapper *_lammps, QWidget *pa connect(getallfont, &QPushButton::released, this, &GeneralTab::newallfont); connect(gettextfont, &QPushButton::released, this, &GeneralTab::newtextfont); - auto *freqlabel = new QLabel("Data update interval (ms)"); - auto *freqval = new QSpinBox; + auto *freqlabel = new QLabel("Data update interval (ms)"); + auto *freqval = new QSpinBox; freqval->setRange(1, 1000); freqval->setStepType(QAbstractSpinBox::AdaptiveDecimalStepType); freqval->setValue(settings->value("updfreq", "10").toInt()); From 9dddc7945d52b88d1b85d22e56e0cc8c8d9da3c2 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 18 Aug 2024 05:51:31 -0400 Subject: [PATCH 356/499] add missing file --- tools/lammps-gui/icons/chart-smooth.png | Bin 0 -> 1778 bytes 1 file changed, 0 insertions(+), 0 deletions(-) create mode 100644 tools/lammps-gui/icons/chart-smooth.png diff --git a/tools/lammps-gui/icons/chart-smooth.png b/tools/lammps-gui/icons/chart-smooth.png new file mode 100644 index 0000000000000000000000000000000000000000..657d1ffe8339fe063cd6f906a5c88f2e645948a8 GIT binary patch literal 1778 zcmZ{ldpOkDAIHDtl6ymTg*HQzD3@`G7MUw%3NzytKerh(V`iAfFjGS|k+4MCNo~33 zw?vql(Yho&Vaat^Ns|hxWOGlGFzt@rKX&)`Jiqgt&v`xP^Ss}mbIu>p&W7C11+b#eMU8(lS7q_3F63!`7_*mqFuL=r`ZUa zoPYX(!G-J-0HEZ9MI-#^FXyi(GJQ|!cEdi^hc*jzxi3U~b_~}*f!SGme~5KkRv_{W6b_q-c1QA?f{`^G+IZRx?bdO)S%*Nt`qjy zF#~215{W=Oq!R^Ue8}8s=boM(vn;rZHhnaD(#9<7d|5I`4GFqjb*HWWsc;&E1Y>ph zijy%ivMTuQTcc`OE0yc?O+dAN&^2x3yH$~e0@vK+ejXvXJh!PexCG}cjeqcZW=5DK zbDxt^a`++(r95Bj`8~4UcOPFULa@jH{dB`y-bJNN61O0Uqqd~2!0$(;_DretbZ=iD zP$_UdPM#jU3qz4p*ugjJ>QZZJMj`tp@?HKygkC60zRf{f5QQ4#mDg3*2Vy<*?XPxr zE}fe)*{kqFx~X!yN#>6B?V;#)BZXmjyv3wADHS={8Ud~lo$q|Che=}U_K0y)Q=2&$ z7SB)hd4bZiaiJirXX&uSex_Ay^y8hl`FB{reV`y`s&|pFkBze-Cd4T4$NB~q5786% zYeH1R`9;A6>TA5F)E@@lU}|d##vqYW_Qt1(wI+kHnQ(A_Y|E1ZJ&Sg`qe_V{*DFCP zop5NI&dOEgej{erM}M2^1G3&1k6wH)6kL1CIZQAH5ce<7cGSjyQ;qM+F$^3cP6j+V z#&mA*D1;ALK}uk`Q~iu*qCJR{bNL&}70)j2wjOiKgAbJuM(T5y1mn=s_jDq3NzDHW zqC5Y+SxTt|IJ7xkAmU$Y_&V)g!pLS?VA5tv=aUVwW>(qc$1{oVzxLGFEuE|QFpxmB zO0epRW@Y6$L`BT?L)z?VO`6 z_El{*ncs=l8o2)~YDOk&tan&3G_pwfi1y>A)!WBfi=-NsmIHZt za~1biRkXSf+S<+VcHxZ*i;D+qf*2|7Au38#e}@}3re4AYSS-HV1e{1CSSuC^TsrCc=FJaMEdY#QwP(%roa>EjbNxBLq2xb5OENM=n?;w$K@ zn~APh@w$lR3kMQvA7q=-wA!OIXZ=j3=;p;~7ljh$kv)>1Dk@0!U8Q61?X66!6-`ot zBkctGRggUvsRY=ER0Ekn*P0Sf#6x~R#xsn>Nci}GFz7|OK&Tyuto9@cUf@`2d zKSL2$GBZrd@^_eQ%Td>K)A_x5h=|%sZCycBF)$=MWZb7Cs!`ysjdcQ!pYmrpwUu$onTlDL#`)e`YoNMIoSut84hx;x6v!z1I>a{Ti%4dXH&fB#XP67ek~W;rsY z?@d%qb@j#qOc|#4MVaS+SN_!Q=eh-QDI_k{i5y3j1F(hKKrNvTme6ngY#g2J9OPX- zb%H|icKhT0WjGl_VMHeUe}gfrXi#pj+*-ktL8h`eR3Ly9$A~$_u>f{b3HSH$1n68Y+sWFRO(I8=XjG0Bg&M&iv9@Yj bGpQ_Ag7yE_(XT69k=FsRZr*4Cl6d|PmhvCu literal 0 HcmV?d00001 From 271ae19fe73e466e243c15cd721a57fd5d41d53e Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 18 Aug 2024 06:03:25 -0400 Subject: [PATCH 357/499] must use overload wrapper on Qt5 --- tools/lammps-gui/chartviewer.cpp | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/tools/lammps-gui/chartviewer.cpp b/tools/lammps-gui/chartviewer.cpp index c8fe04ffef..750777af2d 100644 --- a/tools/lammps-gui/chartviewer.cpp +++ b/tools/lammps-gui/chartviewer.cpp @@ -110,8 +110,8 @@ ChartWindow::ChartWindow(const QString &_filename, QWidget *parent) : connect(smooth, &QPushButton::released, this, &ChartWindow::update_smooth); connect(window, &QAbstractSpinBox::editingFinished, this, &ChartWindow::update_smooth); connect(order, &QAbstractSpinBox::editingFinished, this, &ChartWindow::update_smooth); - connect(window, &QSpinBox::valueChanged, this, &ChartWindow::update_smooth); - connect(order, &QSpinBox::valueChanged, this, &ChartWindow::update_smooth); + connect(window, QOverload::of(&QSpinBox::valueChanged), this, &ChartWindow::update_smooth); + connect(order, QOverload::of(&QSpinBox::valueChanged), this, &ChartWindow::update_smooth); connect(normal, &QPushButton::released, this, &ChartWindow::reset_zoom); connect(columns, SIGNAL(currentIndexChanged(int)), this, SLOT(change_chart(int))); installEventFilter(this); From 05857315d861cd5e0c938709fa00af333b9f7fe8 Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Sun, 18 Aug 2024 07:41:06 -0600 Subject: [PATCH 358/499] docs: fixup Packages_list.rst table --- doc/src/Packages_list.rst | 98 +++++++++++++++++++-------------------- 1 file changed, 49 insertions(+), 49 deletions(-) diff --git a/doc/src/Packages_list.rst b/doc/src/Packages_list.rst index 0b3cfc216e..e1b4af694c 100644 --- a/doc/src/Packages_list.rst +++ b/doc/src/Packages_list.rst @@ -10,8 +10,8 @@ the rest of LAMMPS. The "Examples" column is a subdirectory in the examples directory of the distribution which has one or more input scripts that use the package. -E.g. "peptide" refers to the examples/peptide directory; PACKAGES/atc refers -to the examples/PACKAGES/atc directory. The "Lib" column indicates +E.g. ``peptide`` refers to the ``examples/peptide`` directory; ``PACKAGES/atc`` refers +to the ``examples/PACKAGES/atc`` directory. The "Lib" column indicates`` whether an extra library is needed to build and use the package: * no = no library @@ -21,7 +21,7 @@ whether an extra library is needed to build and use the package: .. list-table:: :header-rows: 1 - :widths: auto + :widths: 20 20 30 25 5 * - Package - Description @@ -31,7 +31,7 @@ whether an extra library is needed to build and use the package: * - :ref:`ADIOS ` - dump output via ADIOS - :doc:`dump adios ` - - PACKAGES/adios + - ``PACKAGES/adios`` - ext * - :ref:`AMOEBA ` - AMOEBA and HIPPO force fields @@ -46,17 +46,17 @@ whether an extra library is needed to build and use the package: * - :ref:`ATC ` - Atom-to-Continuum coupling - :doc:`fix atc ` - - PACKAGES/atc + - ``PACKAGES/atc`` - int * - :ref:`AWPMD ` - wave packet MD - :doc:`pair_style awpmd/cut ` - - PACKAGES/awpmd + - ``PACKAGES/awpmd`` - int * - :ref:`BOCS ` - BOCS bottom up coarse graining - :doc:`fix bocs ` - - PACKAGES/bocs + - ``PACKAGES/bocs`` - no * - :ref:`BODY ` - body-style particles @@ -71,17 +71,17 @@ whether an extra library is needed to build and use the package: * - :ref:`BROWNIAN ` - Brownian dynamics, self-propelled particles - :doc:`fix brownian `, :doc:`fix propel/self ` - - PACKAGES/brownian + - ``PACKAGES/brownian`` - no * - :ref:`CG-DNA ` - coarse-grained DNA force fields - - src/CG-DNA/README - - PACKAGES/cgdna + - ``src/CG-DNA/README`` + - ``PACKAGES/cgdna`` - no * - :ref:`CG-SPICA ` - SPICA (SDK) coarse-graining model - :doc:`pair_style lj/spica ` - - PACKAGES/cgspica + - ``PACKAGES/cgspica`` - no * - :ref:`CLASS2 ` - class 2 force fields @@ -96,7 +96,7 @@ whether an extra library is needed to build and use the package: * - :ref:`COLVARS ` - `Colvars collective variables library `_ - :doc:`fix colvars ` - - PACKAGES/colvars + - ``PACKAGES/colvars`` - int * - :ref:`COMPRESS ` - I/O compression @@ -111,12 +111,12 @@ whether an extra library is needed to build and use the package: * - :ref:`DIELECTRIC ` - dielectric boundary solvers and force styles - :doc:`compute efield/atom ` - - PACKAGES/dielectric + - ``PACKAGES/dielectric`` - no * - :ref:`DIFFRACTION ` - virtual x-ray and electron diffraction - :doc:`compute xrd ` - - PACKAGES/diffraction + - ``PACKAGES/diffraction`` - no * - :ref:`DIPOLE ` - point dipole particles @@ -126,37 +126,37 @@ whether an extra library is needed to build and use the package: * - :ref:`DPD-BASIC ` - basic DPD models - :doc:`pair_styles dpd ` :doc:`dpd/ext ` - - PACKAGES/dpd-basic + - ``PACKAGES/dpd-basic`` - no * - :ref:`DPD-MESO ` - mesoscale DPD models - :doc:`pair_style edpd ` - - PACKAGES/dpd-meso + - ``PACKAGES/dpd-meso`` - no * - :ref:`DPD-REACT ` - reactive dissipative particle dynamics - - src/DPD-REACT/README - - PACKAGES/dpd-react + - ``src/DPD-REACT/README`` + - ``PACKAGES/dpd-react`` - no * - :ref:`DPD-SMOOTH ` - smoothed dissipative particle dynamics - - src/DPD-SMOOTH/README - - PACKAGES/dpd-smooth + - ``src/DPD-SMOOTH/README`` + - ``PACKAGES/dpd-smooth`` - no * - :ref:`DRUDE ` - Drude oscillators - :doc:`Howto drude ` - - PACKAGES/drude + - ``PACKAGES/drude`` - no * - :ref:`EFF ` - electron force field - :doc:`pair_style eff/cut ` - - PACKAGES/eff + - ``PACKAGES/eff`` - no * - :ref:`ELECTRODE ` - electrode charges to match potential - :doc:`fix electrode/conp ` - - PACKAGES/electrode + - ``PACKAGES/electrode`` - no * - :ref:`EXTRA-COMMAND ` - additional command styles @@ -191,7 +191,7 @@ whether an extra library is needed to build and use the package: * - :ref:`FEP ` - free energy perturbation - :doc:`compute fep ` - - PACKAGES/fep + - ``PACKAGES/fep`` - no * - :ref:`GPU ` - GPU-enabled styles @@ -216,7 +216,7 @@ whether an extra library is needed to build and use the package: * - :ref:`INTERLAYER ` - Inter-layer pair potentials - :doc:`several pair styles ` - - PACKAGES/interlayer + - ``PACKAGES/interlayer`` - no * - :ref:`KIM ` - OpenKIM wrapper @@ -236,22 +236,22 @@ whether an extra library is needed to build and use the package: * - :ref:`LATBOLTZ ` - Lattice Boltzmann fluid - :doc:`fix lb/fluid ` - - PACKAGES/latboltz + - ``PACKAGES/latboltz`` - no * - :ref:`LEPTON ` - evaluate strings as potential function - :doc:`pair_style lepton ` - - PACKAGES/lepton + - ``PACKAGES/lepton`` - int * - :ref:`MACHDYN ` - smoothed Mach dynamics - `SMD User Guide `_ - - PACKAGES/machdyn + - ``PACKAGES/machdyn`` - ext * - :ref:`MANIFOLD ` - motion on 2d surfaces - :doc:`fix manifoldforce ` - - PACKAGES/manifold + - ``PACKAGES/manifold`` - no * - :ref:`MANYBODY ` - many-body potentials @@ -266,7 +266,7 @@ whether an extra library is needed to build and use the package: * - :ref:`MDI ` - client-server code coupling - :doc:`MDI Howto ` - - PACKAGES/mdi + - ``PACKAGES/mdi`` - ext * - :ref:`MEAM ` - modified EAM potential (C++) @@ -276,12 +276,12 @@ whether an extra library is needed to build and use the package: * - :ref:`MESONT ` - mesoscopic tubular potential model - pair styles :doc:`mesocnt ` - - PACKAGES/mesont + - ``PACKAGES/mesont`` - no * - :ref:`MGPT ` - fast MGPT multi-ion potentials - :doc:`pair_style mgpt ` - - PACKAGES/mgpt + - ``PACKAGES/mgpt`` - no * - :ref:`MISC ` - miscellaneous single-file commands @@ -291,7 +291,7 @@ whether an extra library is needed to build and use the package: * - :ref:`ML-HDNNP ` - High-dimensional neural network potentials - :doc:`pair_style hdnnp ` - - PACKAGES/hdnnp + - ``PACKAGES/hdnnp`` - ext * - :ref:`ML-IAP ` - multiple machine learning potentials @@ -301,7 +301,7 @@ whether an extra library is needed to build and use the package: * - :ref:`ML-PACE ` - Atomic Cluster Expansion potential - :doc:`pair pace ` - - PACKAGES/pace + - ``PACKAGES/pace`` - ext * - :ref:`ML-POD ` - Proper orthogonal decomposition potentials @@ -311,12 +311,12 @@ whether an extra library is needed to build and use the package: * - :ref:`ML-QUIP ` - QUIP/libatoms interface - :doc:`pair_style quip ` - - PACKAGES/quip + - ``PACKAGES/quip`` - ext * - :ref:`ML-RANN ` - Pair style for RANN potentials - :doc:`pair rann ` - - PACKAGES/rann + - ``PACKAGES/rann`` - no * - :ref:`ML-SNAP ` - quantum-fitted potential @@ -326,12 +326,12 @@ whether an extra library is needed to build and use the package: * - :ref:`ML-UF3 ` - quantum-fitted ultra fast potentials - :doc:`pair_style uf3 ` - - PACKAGES/uf3 + - ``PACKAGES/uf3`` - no * - :ref:`MOFFF ` - styles for `MOF-FF `_ force field - :doc:`pair_style buck6d/coul/gauss ` - - PACKAGES/mofff + - ``PACKAGES/mofff`` - no * - :ref:`MOLECULE ` - molecular system force fields @@ -361,7 +361,7 @@ whether an extra library is needed to build and use the package: * - :ref:`ORIENT ` - fixes for orientation depended forces - :doc:`fix orient/* ` - - PACKAGES/orient_eco + - ``PACKAGES/orient_eco`` - no * - :ref:`PERI ` - Peridynamics models @@ -371,7 +371,7 @@ whether an extra library is needed to build and use the package: * - :ref:`PHONON ` - phonon dynamical matrix - :doc:`fix phonon ` - - PACKAGES/phonon + - ``PACKAGES/phonon`` - no * - :ref:`PLUGIN ` - Plugin loader command @@ -381,7 +381,7 @@ whether an extra library is needed to build and use the package: * - :ref:`PLUMED ` - `PLUMED free energy library `_ - :doc:`fix plumed ` - - PACKAGES/plumed + - ``PACKAGES/plumed`` - ext * - :ref:`POEMS ` - coupled rigid body motion @@ -406,7 +406,7 @@ whether an extra library is needed to build and use the package: * - :ref:`QMMM ` - QM/MM coupling - :doc:`fix qmmm ` - - PACKAGES/qmmm + - ``PACKAGES/qmmm`` - ext * - :ref:`QTB ` - quantum nuclear effects @@ -421,7 +421,7 @@ whether an extra library is needed to build and use the package: * - :ref:`REACTION ` - chemical reactions in classical MD - :doc:`fix bond/react ` - - PACKAGES/reaction + - ``PACKAGES/reaction`` - no * - :ref:`REAXFF ` - ReaxFF potential (C/C++) @@ -441,7 +441,7 @@ whether an extra library is needed to build and use the package: * - :ref:`SCAFACOS ` - wrapper for ScaFaCoS Kspace solver - :doc:`kspace_style scafacos ` - - PACKAGES/scafacos + - ``PACKAGES/scafacos`` - ext * - :ref:`SHOCK ` - shock loading methods @@ -451,12 +451,12 @@ whether an extra library is needed to build and use the package: * - :ref:`SMTBQ ` - second moment tight binding potentials - pair styles :doc:`smtbq `, :doc:`smatb ` - - PACKAGES/smtbq + - ``PACKAGES/smtbq`` - no * - :ref:`SPH ` - smoothed particle hydrodynamics - `SPH User Guide `_ - - PACKAGES/sph + - ``PACKAGES/sph`` - no * - :ref:`SPIN ` - magnetic atomic spin dynamics @@ -471,12 +471,12 @@ whether an extra library is needed to build and use the package: * - :ref:`TALLY ` - pairwise tally computes - :doc:`compute XXX/tally ` - - PACKAGES/tally + - ``PACKAGES/tally`` - no * - :ref:`UEF ` - extensional flow - :doc:`fix nvt/uef ` - - PACKAGES/uef + - ``PACKAGES/uef`` - no * - :ref:`VORONOI ` - Voronoi tesselation @@ -491,7 +491,7 @@ whether an extra library is needed to build and use the package: * - :ref:`YAFF ` - additional styles implemented in YAFF - :doc:`angle_style cross ` - - PACKAGES/yaff + - ``PACKAGES/yaff`` - no .. _MOFplus: https://www.mofplus.org/content/show/MOF-FF From 0b54a0b1e390306450249f949ac56cbf63c0439a Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Sun, 18 Aug 2024 07:42:37 -0600 Subject: [PATCH 359/499] docs: add :lammps: role This allows to write :lammps:`command` for inline highlighting of LAMMPS code. --- doc/utils/sphinx-config/conf.py.in | 5 +++++ 1 file changed, 5 insertions(+) diff --git a/doc/utils/sphinx-config/conf.py.in b/doc/utils/sphinx-config/conf.py.in index e2451cd4f1..cc003ffa48 100644 --- a/doc/utils/sphinx-config/conf.py.in +++ b/doc/utils/sphinx-config/conf.py.in @@ -275,12 +275,17 @@ else: mathjax_path = 'mathjax/es5/tex-mml-chtml.js' # hack to enable use of \AA in :math: +# add :lammps: role for inline LAMMPS code highlight rst_prolog = r""" .. only:: html :math:`\renewcommand{\AA}{\text{Å}}` +.. role:: lammps(code) + :language: LAMMPS + :class: highlight + """ # -- Options for LaTeX output --------------------------------------------- From b7cf79a7b90413ba4ef1a78313cb6a156684f971 Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Sun, 18 Aug 2024 07:59:29 -0600 Subject: [PATCH 360/499] docs: start with howto section --- doc/src/Howto_couple.rst | 2 +- doc/src/Howto_elastic.rst | 30 ++++++++++++++++++------------ doc/src/Howto_multiple.rst | 10 +++++----- doc/src/Howto_restart.rst | 18 +++++++++--------- doc/src/Howto_viz.rst | 2 +- 5 files changed, 34 insertions(+), 28 deletions(-) diff --git a/doc/src/Howto_couple.rst b/doc/src/Howto_couple.rst index 7c8ee1e793..7e91cd59c2 100644 --- a/doc/src/Howto_couple.rst +++ b/doc/src/Howto_couple.rst @@ -36,7 +36,7 @@ the context of your application. steps, invoke the command, etc. In this scenario, the other code can be called as a library, as in - 1., or it could be a stand-alone code, invoked by a system() call + 1., or it could be a stand-alone code, invoked by a ``system()`` call made by the command (assuming your parallel machine allows one or more processors to start up another program). In the latter case the stand-alone code could communicate with LAMMPS through files that the diff --git a/doc/src/Howto_elastic.rst b/doc/src/Howto_elastic.rst index d77ff3e778..9a10e2e7d1 100644 --- a/doc/src/Howto_elastic.rst +++ b/doc/src/Howto_elastic.rst @@ -4,21 +4,27 @@ Calculate elastic constants Elastic constants characterize the stiffness of a material. The formal definition is provided by the linear relation that holds between the stress and strain tensors in the limit of infinitesimal deformation. -In tensor notation, this is expressed as s_ij = C_ijkl \* e_kl, where -the repeated indices imply summation. s_ij are the elements of the -symmetric stress tensor. e_kl are the elements of the symmetric strain -tensor. C_ijkl are the elements of the fourth rank tensor of elastic -constants. In three dimensions, this tensor has 3\^4=81 elements. Using -Voigt notation, the tensor can be written as a 6x6 matrix, where C_ij -is now the derivative of s_i w.r.t. e_j. Because s_i is itself a -derivative w.r.t. e_i, it follows that C_ij is also symmetric, with at -most 7\*6/2 = 21 distinct elements. +In tensor notation, this is expressed as + +.. math:: + + s_{ij} = C_{ijkl} e_{kl} + +where +the repeated indices imply summation. :math:`s_{ij}` are the elements of the +symmetric stress tensor. :math:`e_{kl}` are the elements of the symmetric strain +tensor. :math:`C_{ijkl}` are the elements of the fourth rank tensor of elastic +constants. In three dimensions, this tensor has :math:`3^4=81` elements. Using +Voigt notation, the tensor can be written as a 6x6 matrix, where :math:`C_{ij}` +is now the derivative of :math:`s_i` w.r.t. :math:`e_j`. Because :math:`s_i` is itself a +derivative w.r.t. :math:`e_i`, it follows that :math:`C_{ij}` is also symmetric, with at +most :math:`\frac{7 \times 6}{2}` = 21 distinct elements. At zero temperature, it is easy to estimate these derivatives by deforming the simulation box in one of the six directions using the :doc:`change_box ` command and measuring the change in the stress tensor. A general-purpose script that does this is given in the -examples/ELASTIC directory described on the :doc:`Examples ` +``examples/ELASTIC`` directory described on the :doc:`Examples ` doc page. Calculating elastic constants at finite temperature is more @@ -33,7 +39,7 @@ the :doc:`compute born/matrix ` command, which works for any bonded or non-bonded potential in LAMMPS. The most expensive part of the calculation is the sampling of the stress fluctuations. Several examples of this method are -provided in the examples/ELASTIC_T/BORN_MATRIX directory +provided in the ``examples/ELASTIC_T/BORN_MATRIX`` directory described on the :doc:`Examples ` doc page. A second way is to measure @@ -43,7 +49,7 @@ the systematic and statistical errors in this method, the magnitude of the deformation must be chosen judiciously, and care must be taken to fully equilibrate the deformed cell before sampling the stress tensor. An example of this method is provided in the -examples/ELASTIC_T/DEFORMATION directory +``examples/ELASTIC_T/DEFORMATION`` directory described on the :doc:`Examples ` doc page. Another approach is to sample the triclinic cell fluctuations diff --git a/doc/src/Howto_multiple.rst b/doc/src/Howto_multiple.rst index a0680ccd42..0deb5a2464 100644 --- a/doc/src/Howto_multiple.rst +++ b/doc/src/Howto_multiple.rst @@ -44,7 +44,7 @@ For large numbers of independent simulations, you can use :doc:`variables ` and the :doc:`next ` and :doc:`jump ` commands to loop over the same input script multiple times with different settings. For example, this -script, named in.polymer +script, named ``in.polymer`` .. code-block:: LAMMPS @@ -57,7 +57,7 @@ script, named in.polymer next d jump in.polymer -would run 8 simulations in different directories, using a data.polymer +would run 8 simulations in different directories, using a ``data.polymer`` file in each directory. The same concept could be used to run the same system at 8 different temperatures, using a temperature variable and storing the output in different log and dump files, for example @@ -83,10 +83,10 @@ partition of processors. LAMMPS can be run on multiple partitions via the :doc:`-partition command-line switch `. In the last 2 examples, if LAMMPS were run on 3 partitions, the same -scripts could be used if the "index" and "loop" variables were +scripts could be used if the ``index`` and ``loop`` variables were replaced with *universe*\ -style variables, as described in the -:doc:`variable ` command. Also, the "next t" and "next a" -commands would need to be replaced with a single "next a t" command. +:doc:`variable ` command. Also, the :lammps:`next t` and :lammps:`next a` +commands would need to be replaced with a single :lammps:`next a t` command. With these modifications, the 8 simulations of each script would run on the 3 partitions one after the other until all were finished. Initially, 3 simulations would be started simultaneously, one on each diff --git a/doc/src/Howto_restart.rst b/doc/src/Howto_restart.rst index 545e98137c..949327be0b 100644 --- a/doc/src/Howto_restart.rst +++ b/doc/src/Howto_restart.rst @@ -26,8 +26,8 @@ scripts are based on. If that script had the line restart 50 tmp.restart -added to it, it would produce 2 binary restart files (tmp.restart.50 -and tmp.restart.100) as it ran. +added to it, it would produce two binary restart files (``tmp.restart.50`` +and ``tmp.restart.100``) as it ran. This script could be used to read the first restart file and re-run the last 50 timesteps: @@ -47,21 +47,21 @@ last 50 timesteps: run 50 Note that the following commands do not need to be repeated because -their settings are included in the restart file: *units, atom_style, -special_bonds, pair_style, bond_style*. However, these commands do +their settings are included in the restart file: :lammps:`units`, :lammps:`atom_style`, +:lammps:`special_bonds`, :lammps:`pair_style`, :lammps:`bond_style`. However, these commands do need to be used, since their settings are not in the restart file: -*neighbor, fix, timestep*\ . +:lammps:`neighbor`, :lammps:`fix`, :lammps:`timestep`. If you actually use this script to perform a restarted run, you will notice that the thermodynamic data match at step 50 (if you also put a -"thermo 50" command in the original script), but do not match at step +:lammps:`thermo 50` command in the original script), but do not match at step 100. This is because the :doc:`fix langevin ` command uses random numbers in a way that does not allow for perfect restarts. As an alternate approach, the restart file could be converted to a data file as follows: -.. code-block:: LAMMPS +.. code-block:: bash lmp_g++ -r tmp.restart.50 tmp.restart.data @@ -89,8 +89,8 @@ Then, this script could be used to re-run the last 50 steps: reset_timestep 50 run 50 -Note that nearly all the settings specified in the original *in.chain* -script must be repeated, except the *pair_coeff* and *bond_coeff* +Note that nearly all the settings specified in the original ``in.chain`` +script must be repeated, except the :lammps:`pair_coeff` and :lammps:`bond_coeff` commands, since the new data file lists the force field coefficients. Also, the :doc:`reset_timestep ` command is used to tell LAMMPS the current timestep. This value is stored in restart files, but diff --git a/doc/src/Howto_viz.rst b/doc/src/Howto_viz.rst index a5aceb7437..45b807fc2d 100644 --- a/doc/src/Howto_viz.rst +++ b/doc/src/Howto_viz.rst @@ -6,7 +6,7 @@ analyzed in a variety of ways. LAMMPS snapshots are created by the :doc:`dump ` command, which can create files in several formats. The native LAMMPS dump format is a -text file (see "dump atom" or "dump custom") which can be visualized by +text file (see :lammps:`dump atom` or :lammps:`dump custom`) which can be visualized by `several visualization tools `_ for MD simulation trajectories. `OVITO `_ and `VMD `_ seem to be the most popular From ffc04aaf7cfb8d86242d9b777e12f54515b04227 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 18 Aug 2024 11:02:01 -0400 Subject: [PATCH 361/499] silence compiler warnings --- src/MGPT/mgpt_readpot.cpp | 26 +++++++++++++------------- 1 file changed, 13 insertions(+), 13 deletions(-) diff --git a/src/MGPT/mgpt_readpot.cpp b/src/MGPT/mgpt_readpot.cpp index 3bb39ab353..ce2560a6e9 100644 --- a/src/MGPT/mgpt_readpot.cpp +++ b/src/MGPT/mgpt_readpot.cpp @@ -107,7 +107,7 @@ static void getparmindata(const char *potin_file,int nvol[1],double vol0[1],doub } } - fgets(line,sizeof(line),in); + (void) fgets(line,sizeof(line),in); sscanf(line,"%lf %lf %lf %lf",&zval,&ivol,&rws,&mass); if (n >= vsize) { vsize = 2*vsize; @@ -117,11 +117,11 @@ static void getparmindata(const char *potin_file,int nvol[1],double vol0[1],doub n = n + 1; for (i = 0; i<5; i++) - fgets(line,sizeof(line),in); + (void) fgets(line,sizeof(line),in); sscanf(line,"%lf %lf %lf",&r0x,&r1x,&drx); nrx = (int) ((r1x-r0x)/drx + 1.1); /* Really: 1+round((r1-r0)/dr) */ for (i = 0; i Date: Sun, 18 Aug 2024 11:38:24 -0400 Subject: [PATCH 362/499] don't print multi-line messages multiple times --- src/COLVARS/colvarproxy_lammps.cpp | 4 +--- 1 file changed, 1 insertion(+), 3 deletions(-) diff --git a/src/COLVARS/colvarproxy_lammps.cpp b/src/COLVARS/colvarproxy_lammps.cpp index a2073a1d35..dc989ad6de 100644 --- a/src/COLVARS/colvarproxy_lammps.cpp +++ b/src/COLVARS/colvarproxy_lammps.cpp @@ -212,9 +212,7 @@ cvm::rvector colvarproxy_lammps::position_distance(cvm::atom_pos const &pos1, void colvarproxy_lammps::log(std::string const &message) { - auto lines = LAMMPS_NS::utils::split_lines(message); - for (const auto &line : lines) - LAMMPS_NS::utils::logmesg(_lmp, message); + LAMMPS_NS::utils::logmesg(_lmp, message); } /* ---------------------------------------------------------------------- */ From 80fefbb3f8e808fe839bf248de77ad5692715cc2 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 18 Aug 2024 13:01:31 -0400 Subject: [PATCH 363/499] Various small cleanups to RHEO package flagged by compiler warnings The individual changes are: - remove of unused function parameters - replace non-standard variable length arrays on the stack with static ones - disable citation removed from the manual - replace #defined constants with enum or static constexpr - enable and apply clang-format --- src/RHEO/atom_vec_rheo.cpp | 1 - src/RHEO/atom_vec_rheo_thermal.cpp | 10 +- src/RHEO/bond_rheo_shell.cpp | 45 ++--- src/RHEO/compute_rheo_grad.cpp | 169 ++++++++----------- src/RHEO/compute_rheo_interface.cpp | 54 +++--- src/RHEO/compute_rheo_interface.h | 2 +- src/RHEO/compute_rheo_kernel.cpp | 213 +++++++++++------------- src/RHEO/compute_rheo_kernel.h | 26 ++- src/RHEO/compute_rheo_property_atom.cpp | 137 +++++++++------ src/RHEO/compute_rheo_property_atom.h | 6 +- src/RHEO/compute_rheo_rho_sum.cpp | 40 ++--- src/RHEO/compute_rheo_surface.cpp | 60 +++---- src/RHEO/compute_rheo_vshift.cpp | 33 ++-- src/RHEO/fix_rheo.cpp | 155 ++++++++--------- src/RHEO/fix_rheo.h | 19 ++- src/RHEO/fix_rheo_oxidation.cpp | 67 ++++---- src/RHEO/fix_rheo_pressure.cpp | 38 ++--- src/RHEO/fix_rheo_thermal.cpp | 156 +++++++++-------- src/RHEO/fix_rheo_thermal.h | 6 +- src/RHEO/fix_rheo_viscosity.cpp | 24 +-- src/RHEO/pair_rheo.cpp | 76 ++++----- src/RHEO/pair_rheo.h | 2 +- src/RHEO/pair_rheo_solid.cpp | 7 +- 23 files changed, 626 insertions(+), 720 deletions(-) diff --git a/src/RHEO/atom_vec_rheo.cpp b/src/RHEO/atom_vec_rheo.cpp index 0cbebff008..31f1aa2f7e 100644 --- a/src/RHEO/atom_vec_rheo.cpp +++ b/src/RHEO/atom_vec_rheo.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories diff --git a/src/RHEO/atom_vec_rheo_thermal.cpp b/src/RHEO/atom_vec_rheo_thermal.cpp index 426c059570..09ce6665ff 100644 --- a/src/RHEO/atom_vec_rheo_thermal.cpp +++ b/src/RHEO/atom_vec_rheo_thermal.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -47,8 +46,10 @@ AtomVecRHEOThermal::AtomVecRHEOThermal(LAMMPS *lmp) : AtomVec(lmp) // order of fields in a string does not matter // except: fields_data_atom & fields_data_vel must match data file - fields_grow = {"rheo_status", "rho", "drho", "temperature", "esph", "heatflow", "conductivity", "pressure", "viscosity"}; - fields_copy = {"rheo_status", "rho", "drho", "temperature", "esph", "heatflow", "conductivity", "pressure", "viscosity"}; + fields_grow = {"rheo_status", "rho", "drho", "temperature", "esph", + "heatflow", "conductivity", "pressure", "viscosity"}; + fields_copy = {"rheo_status", "rho", "drho", "temperature", "esph", + "heatflow", "conductivity", "pressure", "viscosity"}; fields_comm = {"rheo_status", "rho", "esph"}; fields_comm_vel = {"rheo_status", "rho", "esph"}; fields_reverse = {"drho", "heatflow"}; @@ -56,7 +57,8 @@ AtomVecRHEOThermal::AtomVecRHEOThermal(LAMMPS *lmp) : AtomVec(lmp) fields_border_vel = {"rheo_status", "rho", "esph"}; fields_exchange = {"rheo_status", "rho", "esph"}; fields_restart = {"rheo_status", "rho", "esph"}; - fields_create = {"rheo_status", "rho", "drho", "temperature", "esph", "heatflow", "conductivity", "pressure", "viscosity"}; + fields_create = {"rheo_status", "rho", "drho", "temperature", "esph", + "heatflow", "conductivity", "pressure", "viscosity"}; fields_data_atom = {"id", "type", "rheo_status", "rho", "esph", "x"}; fields_data_vel = {"id", "v"}; diff --git a/src/RHEO/bond_rheo_shell.cpp b/src/RHEO/bond_rheo_shell.cpp index dbe65e2b2f..7ef05bbc38 100644 --- a/src/RHEO/bond_rheo_shell.cpp +++ b/src/RHEO/bond_rheo_shell.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -37,7 +36,7 @@ #include #include -#define EPSILON 1e-10 +static constexpr double EPSILON = 1e-10; using namespace LAMMPS_NS; using namespace RHEO_NS; @@ -45,8 +44,8 @@ using namespace RHEO_NS; /* ---------------------------------------------------------------------- */ BondRHEOShell::BondRHEOShell(LAMMPS *_lmp) : - BondBPM(_lmp), k(nullptr), ecrit(nullptr), gamma(nullptr), dbond(nullptr), nbond(nullptr), - id_fix(nullptr), compute_surface(nullptr) + BondBPM(_lmp), k(nullptr), ecrit(nullptr), gamma(nullptr), dbond(nullptr), nbond(nullptr), + id_fix(nullptr), compute_surface(nullptr) { partial_flag = 1; comm_reverse = 1; @@ -168,8 +167,7 @@ void BondRHEOShell::compute(int eflag, int vflag) store_data(); } - if (hybrid_flag) - fix_bond_history->compress_history(); + if (hybrid_flag) fix_bond_history->compress_history(); int i1, i2, itmp, n, type; double delx, dely, delz, delvx, delvy, delvz; @@ -191,7 +189,7 @@ void BondRHEOShell::compute(int eflag, int vflag) double **bondstore = fix_bond_history->bondstore; - if (atom->nmax > nmax_store){ + if (atom->nmax > nmax_store) { nmax_store = atom->nmax; memory->destroy(dbond); memory->create(dbond, nmax_store, "rheo/shell:dbond"); @@ -226,8 +224,7 @@ void BondRHEOShell::compute(int eflag, int vflag) r = sqrt(rsq); // If bond hasn't been set - zero data - if (t < EPSILON || std::isnan(t)) - t = store_bond(n, i1, i2); + if (t < EPSILON || std::isnan(t)) t = store_bond(n, i1, i2); delx = x[i1][0] - x[i2][0]; dely = x[i1][1] - x[i2][1]; @@ -297,15 +294,14 @@ void BondRHEOShell::compute(int eflag, int vflag) // Communicate changes in nbond if (newton_bond) comm->reverse_comm(this); - for(int i = 0; i < nlocal; i++) { + for (int i = 0; i < nlocal; i++) { nbond[i] += dbond[i]; // If it has bonds, no shifting if (nbond[i] != 0) status[i] |= STATUS_NO_SHIFT; } - if (hybrid_flag) - fix_bond_history->uncompress_history(); + if (hybrid_flag) fix_bond_history->uncompress_history(); } /* ---------------------------------------------------------------------- */ @@ -368,12 +364,13 @@ void BondRHEOShell::init_style() if (fixes.size() == 0) error->all(FLERR, "Need to define fix rheo to use bond rheo/shell"); class FixRHEO *fix_rheo = dynamic_cast(fixes[0]); - if (!fix_rheo->surface_flag) error->all(FLERR, - "Bond rheo/shell requires surface calculation in fix rheo"); + if (!fix_rheo->surface_flag) + error->all(FLERR, "Bond rheo/shell requires surface calculation in fix rheo"); compute_surface = fix_rheo->compute_surface; fixes = modify->get_fix_by_style("^rheo/oxidation$"); - if (fixes.size() == 0) error->all(FLERR, "Need to define fix rheo/oxidation to use bond rheo/shell"); + if (fixes.size() == 0) + error->all(FLERR, "Need to define fix rheo/oxidation to use bond rheo/shell"); class FixRHEOOxidation *fix_rheo_oxidation = dynamic_cast(fixes[0]); rsurf = fix_rheo_oxidation->rsurf; @@ -402,7 +399,6 @@ void BondRHEOShell::settings(int narg, char **arg) error->all(FLERR, "Illegal bond rheo/shell command, must specify positive formation time"); } - /* ---------------------------------------------------------------------- used to check bond communiction cutoff - not perfect, estimates based on local-local only ------------------------------------------------------------------------- */ @@ -464,13 +460,10 @@ void BondRHEOShell::write_restart_settings(FILE *fp) void BondRHEOShell::read_restart_settings(FILE *fp) { - if (comm->me == 0) { - utils::sfread(FLERR, &tform, sizeof(double), 1, fp, nullptr, error); - } + if (comm->me == 0) { utils::sfread(FLERR, &tform, sizeof(double), 1, fp, nullptr, error); } MPI_Bcast(&tform, 1, MPI_DOUBLE, 0, world); } - /* ---------------------------------------------------------------------- */ int BondRHEOShell::pack_reverse_comm(int n, int first, double *buf) @@ -479,9 +472,7 @@ int BondRHEOShell::pack_reverse_comm(int n, int first, double *buf) m = 0; last = first + n; - for (i = first; i < last; i++) { - buf[m++] = dbond[i]; - } + for (i = first; i < last; i++) { buf[m++] = dbond[i]; } return m; } @@ -561,8 +552,8 @@ void BondRHEOShell::process_ineligibility(int i, int j) n = num_bond[i]; bond_type[i][m] = bond_type[i][n - 1]; bond_atom[i][m] = bond_atom[i][n - 1]; - for (auto &ihistory: histories) { - auto fix_bond_history2 = dynamic_cast (ihistory); + for (auto &ihistory : histories) { + auto fix_bond_history2 = dynamic_cast(ihistory); fix_bond_history2->shift_history(i, m, n - 1); fix_bond_history2->delete_history(i, n - 1); } @@ -579,8 +570,8 @@ void BondRHEOShell::process_ineligibility(int i, int j) n = num_bond[j]; bond_type[j][m] = bond_type[j][n - 1]; bond_atom[j][m] = bond_atom[j][n - 1]; - for (auto &ihistory: histories) { - auto fix_bond_history2 = dynamic_cast (ihistory); + for (auto &ihistory : histories) { + auto fix_bond_history2 = dynamic_cast(ihistory); fix_bond_history2->shift_history(j, m, n - 1); fix_bond_history2->delete_history(j, n - 1); } diff --git a/src/RHEO/compute_rheo_grad.cpp b/src/RHEO/compute_rheo_grad.cpp index fdddea18b5..63c77e3f3b 100644 --- a/src/RHEO/compute_rheo_grad.cpp +++ b/src/RHEO/compute_rheo_grad.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -21,15 +20,15 @@ #include "atom.h" #include "comm.h" -#include "compute_rheo_kernel.h" #include "compute_rheo_interface.h" +#include "compute_rheo_kernel.h" #include "domain.h" #include "error.h" #include "fix_rheo.h" #include "force.h" #include "memory.h" -#include "neighbor.h" #include "neigh_list.h" +#include "neighbor.h" #include "update.h" #include @@ -37,24 +36,29 @@ using namespace LAMMPS_NS; using namespace RHEO_NS; -enum{COMMGRAD, COMMFIELD}; +enum { COMMGRAD, COMMFIELD }; /* ---------------------------------------------------------------------- */ ComputeRHEOGrad::ComputeRHEOGrad(LAMMPS *lmp, int narg, char **arg) : - Compute(lmp, narg, arg), gradv(nullptr), gradr(nullptr), grade(nullptr), gradn(nullptr), - fix_rheo(nullptr), rho0(nullptr), compute_kernel(nullptr), compute_interface(nullptr), - list(nullptr) + Compute(lmp, narg, arg), gradv(nullptr), gradr(nullptr), grade(nullptr), gradn(nullptr), + fix_rheo(nullptr), rho0(nullptr), compute_kernel(nullptr), compute_interface(nullptr), + list(nullptr) { - if (narg < 4) error->all(FLERR,"Illegal compute rheo/grad command"); + if (narg < 4) error->all(FLERR, "Illegal compute rheo/grad command"); velocity_flag = energy_flag = rho_flag = eta_flag = 0; for (int iarg = 3; iarg < narg; iarg++) { - if (strcmp(arg[iarg], "velocity") == 0) velocity_flag = 1; - else if (strcmp(arg[iarg], "rho") == 0) rho_flag = 1; - else if (strcmp(arg[iarg], "energy") == 0) energy_flag = 1; - else if (strcmp(arg[iarg], "viscosity") == 0) eta_flag = 1; - else error->all(FLERR, "Illegal compute rheo/grad command, {}", arg[iarg]); + if (strcmp(arg[iarg], "velocity") == 0) + velocity_flag = 1; + else if (strcmp(arg[iarg], "rho") == 0) + rho_flag = 1; + else if (strcmp(arg[iarg], "energy") == 0) + energy_flag = 1; + else if (strcmp(arg[iarg], "viscosity") == 0) + eta_flag = 1; + else + error->all(FLERR, "Illegal compute rheo/grad command, {}", arg[iarg]); } ncomm_grad = 0; @@ -89,7 +93,6 @@ ComputeRHEOGrad::ComputeRHEOGrad(LAMMPS *lmp, int narg, char **arg) : nmax_store = 0; grow_arrays(atom->nmax); - } /* ---------------------------------------------------------------------- */ @@ -161,20 +164,16 @@ void ComputeRHEOGrad::compute_peratom() for (i = 0; i < nmax_store; i++) { if (velocity_flag) { - for (k = 0; k < dim * dim; k++) - gradv[i][k] = 0.0; + for (k = 0; k < dim * dim; k++) gradv[i][k] = 0.0; } if (rho_flag) { - for (k = 0; k < dim; k++) - gradr[i][k] = 0.0; + for (k = 0; k < dim; k++) gradr[i][k] = 0.0; } if (energy_flag) { - for (k = 0; k < dim; k++) - grade[i][k] = 0.0; + for (k = 0; k < dim; k++) grade[i][k] = 0.0; } if (eta_flag) { - for (k = 0; k < dim; k++) - gradn[i][k] = 0.0; + for (k = 0; k < dim; k++) gradn[i][k] = 0.0; } } @@ -216,10 +215,10 @@ void ComputeRHEOGrad::compute_peratom() if (interface_flag) { if (fluidi && (!fluidj)) { compute_interface->correct_v(vj, vi, j, i); - rhoj = compute_interface->correct_rho(j, i); + rhoj = compute_interface->correct_rho(j); } else if ((!fluidi) && fluidj) { compute_interface->correct_v(vi, vj, i, j); - rhoi = compute_interface->correct_rho(i, j); + rhoi = compute_interface->correct_rho(i); } else if ((!fluidi) && (!fluidj)) { rhoi = rho0[itype]; rhoj = rho0[jtype]; @@ -248,34 +247,34 @@ void ComputeRHEOGrad::compute_peratom() for (a = 0; a < dim; a++) { for (b = 0; b < dim; b++) { - if (velocity_flag) // uxx uxy uxz uyx uyy uyz uzx uzy uzz + if (velocity_flag) // uxx uxy uxz uyx uyy uyz uzx uzy uzz gradv[i][a * dim + b] -= vij[a] * Volj * dWij[b]; } - if (rho_flag) // P,x P,y P,z + if (rho_flag) // P,x P,y P,z gradr[i][a] -= drho * Volj * dWij[a]; - if (energy_flag) // e,x e,y e,z + if (energy_flag) // e,x e,y e,z grade[i][a] -= de * Volj * dWij[a]; - if (eta_flag) // n,x n,y n,z + if (eta_flag) // n,x n,y n,z gradn[i][a] -= deta * Volj * dWij[a]; } if (newton || j < nlocal) { for (a = 0; a < dim; a++) { for (b = 0; b < dim; b++) { - if (velocity_flag) // uxx uxy uxz uyx uyy uyz uzx uzy uzz + if (velocity_flag) // uxx uxy uxz uyx uyy uyz uzx uzy uzz gradv[j][a * dim + b] += vij[a] * Voli * dWji[b]; } - if (rho_flag) // P,x P,y P,z + if (rho_flag) // P,x P,y P,z gradr[j][a] += drho * Voli * dWji[a]; - if (energy_flag) // e,x e,y e,z + if (energy_flag) // e,x e,y e,z grade[j][a] += de * Voli * dWji[a]; - if (eta_flag) // n,x n,y n,z + if (eta_flag) // n,x n,y n,z gradn[j][a] += deta * Voli * dWji[a]; } } @@ -295,7 +294,6 @@ void ComputeRHEOGrad::forward_gradients() comm->forward_comm(this); } - /* ---------------------------------------------------------------------- */ void ComputeRHEOGrad::forward_fields() @@ -307,10 +305,9 @@ void ComputeRHEOGrad::forward_fields() /* ---------------------------------------------------------------------- */ -int ComputeRHEOGrad::pack_forward_comm(int n, int *list, double *buf, - int pbc_flag, int *pbc) +int ComputeRHEOGrad::pack_forward_comm(int n, int *list, double *buf, int pbc_flag, int *pbc) { - int i,j,k,m; + int i, j, k, m; int *mask = atom->mask; double *rho = atom->rho; double *energy = atom->esph; @@ -333,38 +330,30 @@ int ComputeRHEOGrad::pack_forward_comm(int n, int *list, double *buf, if (comm_stage == COMMGRAD) { if (velocity_flag) - for (k = 0; k < dim * dim; k++) - buf[m++] = gradv[j][k]; + for (k = 0; k < dim * dim; k++) buf[m++] = gradv[j][k]; if (rho_flag) - for (k = 0; k < dim; k++) - buf[m++] = gradr[j][k]; + for (k = 0; k < dim; k++) buf[m++] = gradr[j][k]; if (energy_flag) - for (k = 0; k < dim; k++) - buf[m++] = grade[j][k]; + for (k = 0; k < dim; k++) buf[m++] = grade[j][k]; if (eta_flag) - for (k = 0; k < dim; k++) - buf[m++] = gradn[j][k]; + for (k = 0; k < dim; k++) buf[m++] = gradn[j][k]; } else if (comm_stage == COMMFIELD) { if (velocity_flag) { if (remap_v_flag && pbc_flag && (mask[j] & deform_groupbit)) { - for (k = 0; k < dim; k++) - buf[m++] = v[j][k] + dv[k]; + for (k = 0; k < dim; k++) buf[m++] = v[j][k] + dv[k]; } else { - for (k = 0; k < dim; k++) - buf[m++] = v[j][k]; + for (k = 0; k < dim; k++) buf[m++] = v[j][k]; } } - if (rho_flag) - buf[m++] = rho[j]; + if (rho_flag) buf[m++] = rho[j]; - if (energy_flag) - buf[m++] = energy[j]; + if (energy_flag) buf[m++] = energy[j]; } } return m; @@ -376,7 +365,8 @@ void ComputeRHEOGrad::unpack_forward_comm(int n, int first, double *buf) { int i, k, m, last; double *rho = atom->rho; - double *energy = atom->esph; double **v = atom->v; + double *energy = atom->esph; + double **v = atom->v; int dim = domain->dimension; m = 0; @@ -384,31 +374,24 @@ void ComputeRHEOGrad::unpack_forward_comm(int n, int first, double *buf) for (i = first; i < last; i++) { if (comm_stage == COMMGRAD) { if (velocity_flag) - for (k = 0; k < dim * dim; k++) - gradv[i][k] = buf[m++]; + for (k = 0; k < dim * dim; k++) gradv[i][k] = buf[m++]; if (rho_flag) - for (k = 0; k < dim; k++) - gradr[i][k] = buf[m++]; + for (k = 0; k < dim; k++) gradr[i][k] = buf[m++]; if (energy_flag) - for (k = 0; k < dim; k++) - grade[i][k] = buf[m++]; + for (k = 0; k < dim; k++) grade[i][k] = buf[m++]; if (eta_flag) - for (k = 0; k < dim; k++) - gradn[i][k] = buf[m++]; + for (k = 0; k < dim; k++) gradn[i][k] = buf[m++]; } else if (comm_stage == COMMFIELD) { if (velocity_flag) - for (k = 0; k < dim; k++) - v[i][k] = buf[m++]; + for (k = 0; k < dim; k++) v[i][k] = buf[m++]; - if (rho_flag) - rho[i] = buf[m++]; + if (rho_flag) rho[i] = buf[m++]; - if (energy_flag) - energy[i] = buf[m++]; + if (energy_flag) energy[i] = buf[m++]; } } } @@ -417,27 +400,23 @@ void ComputeRHEOGrad::unpack_forward_comm(int n, int first, double *buf) int ComputeRHEOGrad::pack_reverse_comm(int n, int first, double *buf) { - int i,k,m,last; + int i, k, m, last; int dim = domain->dimension; m = 0; last = first + n; for (i = first; i < last; i++) { if (velocity_flag) - for (k = 0; k < dim * dim; k++) - buf[m++] = gradv[i][k]; + for (k = 0; k < dim * dim; k++) buf[m++] = gradv[i][k]; if (rho_flag) - for (k = 0; k < dim; k++) - buf[m++] = gradr[i][k]; + for (k = 0; k < dim; k++) buf[m++] = gradr[i][k]; if (energy_flag) - for (k = 0; k < dim; k++) - buf[m++] = grade[i][k]; + for (k = 0; k < dim; k++) buf[m++] = grade[i][k]; if (eta_flag) - for (k = 0; k < dim; k++) - buf[m++] = gradn[i][k]; + for (k = 0; k < dim; k++) buf[m++] = gradn[i][k]; } return m; } @@ -446,27 +425,23 @@ int ComputeRHEOGrad::pack_reverse_comm(int n, int first, double *buf) void ComputeRHEOGrad::unpack_reverse_comm(int n, int *list, double *buf) { - int i,k,j,m; + int i, k, j, m; int dim = domain->dimension; m = 0; for (i = 0; i < n; i++) { j = list[i]; if (velocity_flag) - for (k = 0; k < dim * dim; k++) - gradv[j][k] += buf[m++]; + for (k = 0; k < dim * dim; k++) gradv[j][k] += buf[m++]; if (rho_flag) - for (k = 0; k < dim; k++) - gradr[j][k] += buf[m++]; + for (k = 0; k < dim; k++) gradr[j][k] += buf[m++]; if (energy_flag) - for (k = 0; k < dim; k++) - grade[j][k] += buf[m++]; + for (k = 0; k < dim; k++) grade[j][k] += buf[m++]; if (eta_flag) - for (k = 0; k < dim; k++) - gradn[j][k] += buf[m++]; + for (k = 0; k < dim; k++) gradn[j][k] += buf[m++]; } } @@ -475,17 +450,13 @@ void ComputeRHEOGrad::unpack_reverse_comm(int n, int *list, double *buf) void ComputeRHEOGrad::grow_arrays(int nmax) { int dim = domain->dimension; - if (velocity_flag) - memory->grow(gradv, nmax, dim * dim, "rheo:grad_v"); + if (velocity_flag) memory->grow(gradv, nmax, dim * dim, "rheo:grad_v"); - if (rho_flag) - memory->grow(gradr, nmax, dim, "rheo:grad_rho"); + if (rho_flag) memory->grow(gradr, nmax, dim, "rheo:grad_rho"); - if (energy_flag) - memory->grow(grade, nmax, dim, "rheo:grad_energy"); + if (energy_flag) memory->grow(grade, nmax, dim, "rheo:grad_energy"); - if (eta_flag) - memory->grow(gradn, nmax, dim, "rheo:grad_eta"); + if (eta_flag) memory->grow(gradn, nmax, dim, "rheo:grad_eta"); nmax_store = nmax; } @@ -496,17 +467,13 @@ double ComputeRHEOGrad::memory_usage() double bytes = 0.0; int dim = domain->dimension; - if (velocity_flag) - bytes = (size_t) nmax_store * dim * dim * sizeof(double); + if (velocity_flag) bytes = (size_t) nmax_store * dim * dim * sizeof(double); - if (rho_flag) - bytes = (size_t) nmax_store * dim * sizeof(double); + if (rho_flag) bytes = (size_t) nmax_store * dim * sizeof(double); - if (energy_flag) - bytes = (size_t) nmax_store * dim * sizeof(double); + if (energy_flag) bytes = (size_t) nmax_store * dim * sizeof(double); - if (eta_flag) - bytes = (size_t) nmax_store * dim * sizeof(double); + if (eta_flag) bytes = (size_t) nmax_store * dim * sizeof(double); return bytes; } diff --git a/src/RHEO/compute_rheo_interface.cpp b/src/RHEO/compute_rheo_interface.cpp index 2d2a368926..eec5659051 100644 --- a/src/RHEO/compute_rheo_interface.cpp +++ b/src/RHEO/compute_rheo_interface.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -21,18 +20,18 @@ #include "atom.h" #include "comm.h" -#include "domain.h" #include "compute_rheo_kernel.h" +#include "domain.h" #include "error.h" -#include "force.h" #include "fix_rheo.h" #include "fix_rheo_pressure.h" +#include "force.h" #include "math_extra.h" #include "memory.h" #include "modify.h" -#include "neighbor.h" #include "neigh_list.h" #include "neigh_request.h" +#include "neighbor.h" #include @@ -45,12 +44,12 @@ static constexpr double EPSILON = 1e-1; /* ---------------------------------------------------------------------- */ ComputeRHEOInterface::ComputeRHEOInterface(LAMMPS *lmp, int narg, char **arg) : - Compute(lmp, narg, arg), chi(nullptr), fp_store(nullptr), fix_rheo(nullptr), - rho0(nullptr), norm(nullptr), normwf(nullptr), id_fix_pa(nullptr), list(nullptr), - compute_kernel(nullptr), fix_pressure(nullptr) + Compute(lmp, narg, arg), chi(nullptr), fp_store(nullptr), fix_rheo(nullptr), rho0(nullptr), + norm(nullptr), normwf(nullptr), id_fix_pa(nullptr), list(nullptr), compute_kernel(nullptr), + fix_pressure(nullptr) { - if (narg != 3) error->all(FLERR,"Illegal compute rheo/interface command"); + if (narg != 3) error->all(FLERR, "Illegal compute rheo/interface command"); comm_forward = 3; comm_reverse = 4; @@ -166,20 +165,18 @@ void ComputeRHEOInterface::compute_peratom() if (rsq < cutsq) { jtype = type[j]; fluidj = !(status[j] & PHASECHECK); - w = compute_kernel->calc_w_quintic(i, j, dx[0], dx[1], dx[2], sqrt(rsq)); + w = compute_kernel->calc_w_quintic(sqrt(rsq)); norm[i] += w; status_match = 0; - if ((fluidi && fluidj) || ((!fluidi) && (!fluidj))) - status_match = 1; + if ((fluidi && fluidj) || ((!fluidi) && (!fluidj))) status_match = 1; if (status_match) { chi[i] += w; } else { if (!fluidi) { dot = 0; - for (a = 0; a < 3; a++) - dot += (-fp_store[j][a] + fp_store[i][a]) * dx[a]; + for (a = 0; a < 3; a++) dot += (-fp_store[j][a] + fp_store[i][a]) * dx[a]; rho[i] += w * (fix_pressure->calc_pressure(rho[j], jtype) - rho[j] * dot); normwf[i] += w; @@ -193,8 +190,7 @@ void ComputeRHEOInterface::compute_peratom() } else { if (!fluidj) { dot = 0; - for (a = 0; a < 3; a++) - dot += (-fp_store[i][a] + fp_store[j][a]) * dx[a]; + for (a = 0; a < 3; a++) dot += (-fp_store[i][a] + fp_store[j][a]) * dx[a]; rho[j] += w * (fix_pressure->calc_pressure(rho[i], itype) + rho[i] * dot); normwf[j] += w; @@ -228,7 +224,8 @@ void ComputeRHEOInterface::compute_peratom() /* ---------------------------------------------------------------------- */ -int ComputeRHEOInterface::pack_forward_comm(int n, int *list, double *buf, int /*pbc_flag*/, int * /*pbc*/) +int ComputeRHEOInterface::pack_forward_comm(int n, int *list, double *buf, int /*pbc_flag*/, + int * /*pbc*/) { int m = 0; double *rho = atom->rho; @@ -293,7 +290,7 @@ void ComputeRHEOInterface::unpack_reverse_comm(int n, int *list, double *buf) int j = list[i]; norm[j] += buf[m++]; chi[j] += buf[m++]; - if (status[j] & PHASECHECK){ + if (status[j] & PHASECHECK) { normwf[j] += buf[m++]; rho[j] += buf[m++]; } else { @@ -321,7 +318,7 @@ void ComputeRHEOInterface::correct_v(double *v_solid, double *v_fluid, int i_sol /* ---------------------------------------------------------------------- */ -double ComputeRHEOInterface::correct_rho(int i_solid, int i_fluid) +double ComputeRHEOInterface::correct_rho(int i_solid) { int itype = atom->type[i_solid]; return MAX(rho0[itype], atom->rho[i_solid]); @@ -347,28 +344,26 @@ void ComputeRHEOInterface::store_forces() if (fixlist.size() != 0) { for (const auto &fix : fixlist) { for (int i = 0; i < atom->nlocal; i++) { - if (rmass) minv = 1.0 / rmass[i]; - else minv = 1.0 / mass[type[i]]; - if (mask[i] & fix->groupbit) - for (int a = 0; a < 3; a++) - fp_store[i][a] = f[i][a] * minv; + if (rmass) + minv = 1.0 / rmass[i]; else - for (int a = 0; a < 3; a++) - fp_store[i][a] = (f[i][a] - fp_store[i][a]) * minv; + minv = 1.0 / mass[type[i]]; + if (mask[i] & fix->groupbit) + for (int a = 0; a < 3; a++) fp_store[i][a] = f[i][a] * minv; + else + for (int a = 0; a < 3; a++) fp_store[i][a] = (f[i][a] - fp_store[i][a]) * minv; } } } else { if (rmass) { for (int i = 0; i < atom->nlocal; i++) { minv = 1.0 / rmass[i]; - for (int a = 0; a < 3; a++) - fp_store[i][a] = (f[i][a] - fp_store[i][a]) * minv; + for (int a = 0; a < 3; a++) fp_store[i][a] = (f[i][a] - fp_store[i][a]) * minv; } } else { for (int i = 0; i < atom->nlocal; i++) { minv = 1.0 / mass[type[i]]; - for (int a = 0; a < 3; a++) - fp_store[i][a] = (f[i][a] - fp_store[i][a]) * minv; + for (int a = 0; a < 3; a++) fp_store[i][a] = (f[i][a] - fp_store[i][a]) * minv; } } } @@ -388,4 +383,3 @@ double ComputeRHEOInterface::memory_usage() double bytes = 3 * nmax_store * sizeof(double); return bytes; } - diff --git a/src/RHEO/compute_rheo_interface.h b/src/RHEO/compute_rheo_interface.h index a8cd448822..2f88eca50f 100644 --- a/src/RHEO/compute_rheo_interface.h +++ b/src/RHEO/compute_rheo_interface.h @@ -37,7 +37,7 @@ class ComputeRHEOInterface : public Compute { void unpack_reverse_comm(int, int *, double *) override; double memory_usage() override; void correct_v(double *, double *, int, int); - double correct_rho(int, int); + double correct_rho(int); void store_forces(); double *chi, **fp_store; diff --git a/src/RHEO/compute_rheo_kernel.cpp b/src/RHEO/compute_rheo_kernel.cpp index 108ec58b09..dd05901b32 100644 --- a/src/RHEO/compute_rheo_kernel.cpp +++ b/src/RHEO/compute_rheo_kernel.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -30,31 +29,34 @@ #include "math_extra.h" #include "memory.h" #include "modify.h" -#include "neighbor.h" #include "neigh_list.h" #include "neigh_request.h" +#include "neighbor.h" #include "pair.h" #include "update.h" #include "utils.h" #include +#include +#include #include #include -#include -#include using namespace LAMMPS_NS; using namespace RHEO_NS; using namespace MathConst; using namespace MathExtra; +// max value of Mdim 1 + dim + dim * (dim + 1) / 2 with dim = 3 +static constexpr int MAX_MDIM = 12; + /* ---------------------------------------------------------------------- */ ComputeRHEOKernel::ComputeRHEOKernel(LAMMPS *lmp, int narg, char **arg) : - Compute(lmp, narg, arg), coordination(nullptr), fix_rheo(nullptr), C(nullptr), C0(nullptr), - list(nullptr), compute_interface(nullptr) + Compute(lmp, narg, arg), coordination(nullptr), fix_rheo(nullptr), C(nullptr), C0(nullptr), + list(nullptr), compute_interface(nullptr) { - if (narg != 4) error->all(FLERR,"Illegal compute rheo/kernel command"); + if (narg != 4) error->all(FLERR, "Illegal compute rheo/kernel command"); kernel_style = utils::inumeric(FLERR, arg[3], false, lmp); @@ -114,13 +116,12 @@ void ComputeRHEOKernel::init() cutinv = 1.0 / cut; cutsqinv = cutinv * cutinv; - if (kernel_style != WENDLANDC4) { if (dim == 3) { pre_w = 1.0 / (120.0 * MY_PI) * 27.0 * cutsqinv * cutinv; pre_wp = pre_w * 3.0 * cutinv; } else { - pre_w = 7.0 / (478.0 * MY_PI) * 9 * cutsqinv; + pre_w = 7.0 / (478.0 * MY_PI) * 9 * cutsqinv; pre_wp = pre_w * 3.0 * cutinv; } } else { @@ -157,31 +158,25 @@ int ComputeRHEOKernel::check_corrections(int i) { // Skip if there were gsl errors for this atom if (gsl_error_flag) - if (gsl_error_tags.find(atom->tag[i]) != gsl_error_tags.end()) - return 0; + if (gsl_error_tags.find(atom->tag[i]) != gsl_error_tags.end()) return 0; // Skip if undercoordinated - if (coordination[i] < zmin) - return 0; + if (coordination[i] < zmin) return 0; // Skip if corrections not yet calculated - if (!corrections_calculated) - return 0; + if (!corrections_calculated) return 0; return 1; } /* ---------------------------------------------------------------------- */ -double ComputeRHEOKernel::calc_w_self(int i, int j) +double ComputeRHEOKernel::calc_w_self() { - double w; if (kernel_style == WENDLANDC4) - w = calc_w_wendlandc4(i, j, 0.0, 0.0, 0.0, 0.0); + return calc_w_wendlandc4(0.0); else - w = calc_w_quintic(i, j, 0.0, 0.0, 0.0, 0.0); - - return w; + return calc_w_quintic(0.0); } /* ---------------------------------------------------------------------- */ @@ -191,8 +186,7 @@ double ComputeRHEOKernel::calc_w(int i, int j, double delx, double dely, double double w = 0.0; int corrections_i, corrections_j, corrections; - if (kernel_style == WENDLANDC4) - return calc_w_wendlandc4(i, j, delx, dely, delz, r); + if (kernel_style == WENDLANDC4) return calc_w_wendlandc4(r); if (kernel_style != QUINTIC) { corrections_i = check_corrections(i); @@ -202,10 +196,14 @@ double ComputeRHEOKernel::calc_w(int i, int j, double delx, double dely, double corrections = 0; } - if (!corrections) w = calc_w_quintic(i, j, delx, dely, delz, r); - else if (kernel_style == RK0) w = calc_w_rk0(i, j, delx, dely, delz, r); - else if (kernel_style == RK1) w = calc_w_rk1(i, j, delx, dely, delz, r); - else if (kernel_style == RK2) w = calc_w_rk2(i, j, delx, dely, delz, r); + if (!corrections) + w = calc_w_quintic(r); + else if (kernel_style == RK0) + w = calc_w_rk0(i, j, r); + else if (kernel_style == RK1) + w = calc_w_rk1(i, j, delx, dely, delz, r); + else if (kernel_style == RK2) + w = calc_w_rk2(i, j, delx, dely, delz, r); return w; } @@ -217,8 +215,7 @@ double ComputeRHEOKernel::calc_dw(int i, int j, double delx, double dely, double double wp; int corrections_i, corrections_j; - if (kernel_style == WENDLANDC4) - return calc_dw_wendlandc4(i, j, delx, dely, delz, r, dWij, dWji); + if (kernel_style == WENDLANDC4) return calc_dw_wendlandc4(delx, dely, delz, r, dWij, dWji); if (kernel_style != QUINTIC) { corrections_i = check_corrections(i); @@ -226,15 +223,15 @@ double ComputeRHEOKernel::calc_dw(int i, int j, double delx, double dely, double } // Calc wp and default dW's, a bit inefficient but can redo later - wp = calc_dw_quintic(i, j, delx, dely, delz, r, dWij, dWji); + wp = calc_dw_quintic(delx, dely, delz, r, dWij, dWji); // Overwrite if there are corrections if (kernel_style == RK1) { - if (corrections_i) calc_dw_rk1(i, j, delx, dely, delz, r, dWij); - if (corrections_j) calc_dw_rk1(j, i, -delx, -dely, -delz, r, dWji); + if (corrections_i) calc_dw_rk1(i, delx, dely, delz, r, dWij); + if (corrections_j) calc_dw_rk1(j, -delx, -dely, -delz, r, dWji); } else if (kernel_style == RK2) { - if (corrections_i) calc_dw_rk2(i, j, delx, dely, delz, r, dWij); - if (corrections_j) calc_dw_rk2(j, i, -delx, -dely, -delz, r, dWji); + if (corrections_i) calc_dw_rk2(i, delx, dely, delz, r, dWij); + if (corrections_j) calc_dw_rk2(j, -delx, -dely, -delz, r, dWji); } return wp; @@ -242,30 +239,28 @@ double ComputeRHEOKernel::calc_dw(int i, int j, double delx, double dely, double /* ---------------------------------------------------------------------- */ -double ComputeRHEOKernel::calc_w_quintic(int i, int j, double delx, double dely, double delz, double r) +double ComputeRHEOKernel::calc_w_quintic(double r) { double w, tmp1, tmp2, tmp3, tmp1sq, tmp2sq, tmp3sq, s; s = r * 3.0 * cutinv; - if (s > 3.0) { - w = 0.0; - } + if (s > 3.0) { w = 0.0; } - if (s <= 3.0) { - tmp3 = 3.0 - s; - tmp3sq = tmp3 * tmp3; - w = tmp3sq * tmp3sq * tmp3; - } - if (s <= 2.0) { - tmp2 = 2.0 - s; - tmp2sq = tmp2 * tmp2; - w -= 6.0 * tmp2sq * tmp2sq * tmp2; - } - if (s <= 1.0) { - tmp1 = 1.0 - s; - tmp1sq = tmp1 * tmp1; - w += 15.0 * tmp1sq * tmp1sq * tmp1; - } + if (s <= 3.0) { + tmp3 = 3.0 - s; + tmp3sq = tmp3 * tmp3; + w = tmp3sq * tmp3sq * tmp3; + } + if (s <= 2.0) { + tmp2 = 2.0 - s; + tmp2sq = tmp2 * tmp2; + w -= 6.0 * tmp2sq * tmp2sq * tmp2; + } + if (s <= 1.0) { + tmp1 = 1.0 - s; + tmp1sq = tmp1 * tmp1; + w += 15.0 * tmp1sq * tmp1sq * tmp1; + } w *= pre_w; @@ -277,15 +272,14 @@ double ComputeRHEOKernel::calc_w_quintic(int i, int j, double delx, double dely, /* ---------------------------------------------------------------------- */ -double ComputeRHEOKernel::calc_dw_quintic(int i, int j, double delx, double dely, double delz, double r, double *dW1, double *dW2) +double ComputeRHEOKernel::calc_dw_quintic(double delx, double dely, double delz, double r, + double *dW1, double *dW2) { double wp, tmp1, tmp2, tmp3, tmp1sq, tmp2sq, tmp3sq, s, wprinv; s = r * 3.0 * cutinv; - if (s > 3.0) { - wp = 0.0; - } + if (s > 3.0) { wp = 0.0; } if (s <= 3.0) { tmp3 = 3.0 - s; tmp3sq = tmp3 * tmp3; @@ -317,7 +311,7 @@ double ComputeRHEOKernel::calc_dw_quintic(int i, int j, double delx, double dely /* ---------------------------------------------------------------------- */ -double ComputeRHEOKernel::calc_w_wendlandc4(int i, int j, double delx, double dely, double delz, double r) +double ComputeRHEOKernel::calc_w_wendlandc4(double r) { double w, tmp6, s; s = r * cutinv; @@ -340,7 +334,8 @@ double ComputeRHEOKernel::calc_w_wendlandc4(int i, int j, double delx, double de /* ---------------------------------------------------------------------- */ -double ComputeRHEOKernel::calc_dw_wendlandc4(int i, int j, double delx, double dely, double delz, double r, double *dW1, double *dW2) +double ComputeRHEOKernel::calc_dw_wendlandc4(double delx, double dely, double delz, double r, + double *dW1, double *dW2) { double wp, tmp1, tmp5, tmp6, s, wprinv; @@ -372,11 +367,11 @@ double ComputeRHEOKernel::calc_dw_wendlandc4(int i, int j, double delx, double d /* ---------------------------------------------------------------------- */ -double ComputeRHEOKernel::calc_w_rk0(int i, int j, double delx, double dely, double delz, double r) +double ComputeRHEOKernel::calc_w_rk0(int i, int j, double r) { double w; - w = calc_w_quintic(i, j, delx, dely, delz, r); + w = calc_w_quintic(r); Wij = C0[i] * w; Wji = C0[j] * w; @@ -389,12 +384,12 @@ double ComputeRHEOKernel::calc_w_rk0(int i, int j, double delx, double dely, dou double ComputeRHEOKernel::calc_w_rk1(int i, int j, double delx, double dely, double delz, double r) { int b; - double w, dx[3], H[Mdim]; + double w, dx[3], H[MAX_MDIM]; dx[0] = delx; dx[1] = dely; dx[2] = delz; - w = calc_w_quintic(i, j, delx, dely, delz, r); + w = calc_w_quintic(r); if (dim == 2) { H[0] = 1.0; @@ -408,7 +403,7 @@ double ComputeRHEOKernel::calc_w_rk1(int i, int j, double delx, double dely, dou } Wij = 0; for (b = 0; b < Mdim; b++) { - Wij += C[i][0][b] * H[b]; // C columns: 1 x y (z) xx yy (zz) + Wij += C[i][0][b] * H[b]; // C columns: 1 x y (z) xx yy (zz) } Wij *= w; @@ -419,7 +414,7 @@ double ComputeRHEOKernel::calc_w_rk1(int i, int j, double delx, double dely, dou Wji = 0; for (b = 0; b < Mdim; b++) { - Wji += C[j][0][b] * H[b]; // C columns: 1 x y (z) xx yy (zz) + Wji += C[j][0][b] * H[b]; // C columns: 1 x y (z) xx yy (zz) } Wji *= w; @@ -431,11 +426,11 @@ double ComputeRHEOKernel::calc_w_rk1(int i, int j, double delx, double dely, dou double ComputeRHEOKernel::calc_w_rk2(int i, int j, double delx, double dely, double delz, double r) { int b; - double w, dx[3], H[Mdim]; + double w, dx[3], H[MAX_MDIM]; dx[0] = delx; dx[1] = dely; dx[2] = delz; - w = calc_w_quintic(i, j, delx, dely, delz, r); + w = calc_w_quintic(r); if (dim == 2) { H[0] = 1.0; @@ -458,7 +453,7 @@ double ComputeRHEOKernel::calc_w_rk2(int i, int j, double delx, double dely, dou } Wij = 0; for (b = 0; b < Mdim; b++) { - Wij += C[i][0][b] * H[b]; // C columns: 1 x y (z) xx yy (zz) + Wij += C[i][0][b] * H[b]; // C columns: 1 x y (z) xx yy (zz) } Wij *= w; @@ -469,7 +464,7 @@ double ComputeRHEOKernel::calc_w_rk2(int i, int j, double delx, double dely, dou Wji = 0; for (b = 0; b < Mdim; b++) { - Wji += C[j][0][b] * H[b]; // C columns: 1 x y (z) xx yy (zz) + Wji += C[j][0][b] * H[b]; // C columns: 1 x y (z) xx yy (zz) } Wji *= w; @@ -478,15 +473,16 @@ double ComputeRHEOKernel::calc_w_rk2(int i, int j, double delx, double dely, dou /* ---------------------------------------------------------------------- */ -void ComputeRHEOKernel::calc_dw_rk1(int i, int j, double delx, double dely, double delz, double r, double *dW) +void ComputeRHEOKernel::calc_dw_rk1(int i, double delx, double dely, double delz, double r, + double *dW) { int a, b; - double w, dx[3], H[Mdim]; + double w, dx[3], H[MAX_MDIM]; dx[0] = delx; dx[1] = dely; dx[2] = delz; - w = calc_w_quintic(i, j, delx, dely, delz, r); + w = calc_w_quintic(r); //Populate correction basis if (dim == 2) { @@ -506,24 +502,24 @@ void ComputeRHEOKernel::calc_dw_rk1(int i, int j, double delx, double dely, doub dW[a] = 0.0; for (b = 0; b < Mdim; b++) { //First derivative kernels - dW[a] += C[i][1 + a][b] * H[b]; // C columns: 1 x y (z) + dW[a] += C[i][1 + a][b] * H[b]; // C columns: 1 x y (z) } dW[a] *= w; } } - /* ---------------------------------------------------------------------- */ -void ComputeRHEOKernel::calc_dw_rk2(int i, int j, double delx, double dely, double delz, double r, double *dW) +void ComputeRHEOKernel::calc_dw_rk2(int i, double delx, double dely, double delz, double r, + double *dW) { int a, b; - double w, dx[3], H[Mdim]; + double w, dx[3], H[MAX_MDIM]; dx[0] = delx; dx[1] = dely; dx[2] = delz; - w = calc_w_quintic(i, j, delx, dely, delz, r); + w = calc_w_quintic(r); //Populate correction basis if (dim == 2) { @@ -552,7 +548,7 @@ void ComputeRHEOKernel::calc_dw_rk2(int i, int j, double delx, double dely, doub dW[a] = 0.0; for (b = 0; b < Mdim; b++) { //First derivative kernels - dW[a] += C[i][1 + a][b] * H[b]; // C columns: 1 x y (z) xx yy (zz) + dW[a] += C[i][1 + a][b] * H[b]; // C columns: 1 x y (z) xx yy (zz) } dW[a] *= w; } @@ -619,14 +615,15 @@ void ComputeRHEOKernel::compute_peratom() if (rsq < cutsq) { r = sqrt(rsq); - w = calc_w_quintic(i, j, dx[0], dx[1], dx[2], r); + w = calc_w_quintic(r); rhoj = rho[j]; if (interface_flag) - if (status[j] & PHASECHECK) - rhoj = compute_interface->correct_rho(j, i); + if (status[j] & PHASECHECK) rhoj = compute_interface->correct_rho(j); - if (rmass) vj = rmass[j] / rhoj; - else vj = mass[type[j]] / rhoj; + if (rmass) + vj = rmass[j] / rhoj; + else + vj = mass[type[j]] / rhoj; M += w * vj; } } @@ -637,7 +634,7 @@ void ComputeRHEOKernel::compute_peratom() } else if (correction_order > 0) { // Moment matrix M and polynomial basis vector cut (1d for gsl compatibility) - double H[Mdim], M[Mdim * Mdim]; + double H[MAX_MDIM], M[MAX_MDIM * MAX_MDIM]; for (ii = 0; ii < inum; ii++) { i = ilist[ii]; @@ -650,9 +647,7 @@ void ComputeRHEOKernel::compute_peratom() // Zero upper-triangle M and cut (will be symmetric): for (a = 0; a < Mdim; a++) { - for (b = a; b < Mdim; b++) { - M[a * Mdim + b] = 0; - } + for (b = a; b < Mdim; b++) { M[a * Mdim + b] = 0; } } for (jj = 0; jj < jnum; jj++) { @@ -667,15 +662,16 @@ void ComputeRHEOKernel::compute_peratom() if (rsq < cutsq) { r = sqrt(rsq); - w = calc_w_quintic(i, j, dx[0], dx[1], dx[2], r); + w = calc_w_quintic(r); rhoj = rho[j]; if (interface_flag) - if (status[j] & PHASECHECK) - rhoj = compute_interface->correct_rho(j, i); + if (status[j] & PHASECHECK) rhoj = compute_interface->correct_rho(j); - if (rmass) vj = rmass[j] / rhoj; - else vj = mass[type[j]] / rhoj; + if (rmass) + vj = rmass[j] / rhoj; + else + vj = mass[type[j]] / rhoj; //Populate the H-vector of polynomials (2D) if (dim == 2) { @@ -704,18 +700,14 @@ void ComputeRHEOKernel::compute_peratom() // Populate the upper triangle for (a = 0; a < Mdim; a++) { - for (b = a; b < Mdim; b++) { - M[a * Mdim + b] += H[a] * H[b] * w * vj; - } + for (b = a; b < Mdim; b++) { M[a * Mdim + b] += H[a] * H[b] * w * vj; } } } } // Populate the lower triangle from the symmetric entries of M: for (a = 0; a < Mdim; a++) { - for (b = a; b < Mdim; b++) { - M[b * Mdim + a] = M[a * Mdim + b]; - } + for (b = a; b < Mdim; b++) { M[b * Mdim + a] = M[a * Mdim + b]; } } // Skip if undercoordinated @@ -723,7 +715,7 @@ void ComputeRHEOKernel::compute_peratom() // Use gsl to get Minv, use Cholesky decomposition since the // polynomials are independent, M is symmetrix & positive-definite - gM = gsl_matrix_view_array(M,Mdim,Mdim); + gM = gsl_matrix_view_array(M, Mdim, Mdim); gsl_error = gsl_linalg_cholesky_decomp1(&gM.matrix); if (gsl_error) { @@ -738,7 +730,7 @@ void ComputeRHEOKernel::compute_peratom() continue; } - gsl_linalg_cholesky_invert(&gM.matrix); //M is now M^-1 + gsl_linalg_cholesky_invert(&gM.matrix); //M is now M^-1 // Correction coefficients are columns of M^-1 multiplied by an appropriate coefficient // Solve the linear system several times to get coefficientns @@ -759,16 +751,15 @@ void ComputeRHEOKernel::compute_peratom() // Pack coefficients into C for (a = 0; a < Mdim; a++) { - C[i][0][a] = M[a * Mdim + 0]; // all rows of column 0 + C[i][0][a] = M[a * Mdim + 0]; // all rows of column 0 for (b = 0; b < dim; b++) { //First derivatives C[i][1 + b][a] = -M[a * Mdim + b + 1] * cutinv; // columns 1-2 (2D) or 1-3 (3D) //Second derivatives - if (kernel_style == RK2) - C[i][1 + dim + b][a] = M[a * Mdim + b + 1 + dim] * cutsqinv; - // columns 3-4 (2D) or 4-6 (3D) + if (kernel_style == RK2) C[i][1 + dim + b][a] = M[a * Mdim + b + 1 + dim] * cutsqinv; + // columns 3-4 (2D) or 4-6 (3D) } } } @@ -780,7 +771,6 @@ void ComputeRHEOKernel::compute_peratom() comm->forward_comm(this); } - /* ---------------------------------------------------------------------- */ void ComputeRHEOKernel::compute_coordination() @@ -819,8 +809,7 @@ void ComputeRHEOKernel::compute_coordination() dx[2] = ztmp - x[j][2]; rsq = lensq3(dx); - if (rsq < cutsq) - coordination[i] += 1; + if (rsq < cutsq) coordination[i] += 1; } } @@ -847,8 +836,8 @@ void ComputeRHEOKernel::grow_arrays(int nmax) /* ---------------------------------------------------------------------- */ -int ComputeRHEOKernel::pack_forward_comm(int n, int *list, double *buf, - int /*pbc_flag*/, int * /*pbc*/) +int ComputeRHEOKernel::pack_forward_comm(int n, int *list, double *buf, int /*pbc_flag*/, + int * /*pbc*/) { int m = 0; for (int i = 0; i < n; i++) { @@ -860,8 +849,7 @@ int ComputeRHEOKernel::pack_forward_comm(int n, int *list, double *buf, buf[m++] = C0[j]; } else { for (int a = 0; a < ncor; a++) - for (int b = 0; b < Mdim; b++) - buf[m++] = C[j][a][b]; + for (int b = 0; b < Mdim; b++) buf[m++] = C[j][a][b]; } } } @@ -882,8 +870,7 @@ void ComputeRHEOKernel::unpack_forward_comm(int n, int first, double *buf) C0[i] = buf[m++]; } else { for (int a = 0; a < ncor; a++) - for (int b = 0; b < Mdim; b++) - C[i][a][b] = buf[m++]; + for (int b = 0; b < Mdim; b++) C[i][a][b] = buf[m++]; } } } diff --git a/src/RHEO/compute_rheo_kernel.h b/src/RHEO/compute_rheo_kernel.h index d15e8e210a..20516255be 100644 --- a/src/RHEO/compute_rheo_kernel.h +++ b/src/RHEO/compute_rheo_kernel.h @@ -36,13 +36,13 @@ class ComputeRHEOKernel : public Compute { void unpack_forward_comm(int, int, double *) override; double memory_usage() override; void compute_coordination(); - double calc_w_self(int,int); - double calc_w(int,int,double,double,double,double); - double calc_dw(int,int,double,double,double,double); - double calc_w_quintic(int,int,double,double,double,double); - double calc_dw_quintic(int,int,double,double,double,double,double *,double *); - double calc_w_wendlandc4(int,int,double,double,double,double); - double calc_dw_wendlandc4(int,int,double,double,double,double,double *,double *); + double calc_w_self(); + double calc_w(int, int, double, double, double, double); + double calc_dw(int, int, double, double, double, double); + double calc_w_quintic(double); + double calc_dw_quintic(double, double, double, double, double *, double *); + double calc_w_wendlandc4(double); + double calc_dw_wendlandc4(double, double, double, double, double *, double *); void grow_arrays(int); double dWij[3], dWji[3], Wij, Wji; @@ -68,14 +68,12 @@ class ComputeRHEOKernel : public Compute { int check_corrections(int); - double calc_w_rk0(int,int,double,double,double,double); - double calc_w_rk1(int,int,double,double,double,double); - double calc_w_rk2(int,int,double,double,double,double); - void calc_dw_rk1(int,int,double,double,double,double,double *); - void calc_dw_rk2(int,int,double,double,double,double,double *); + double calc_w_rk0(int, int, double); + double calc_w_rk1(int, int, double, double, double, double); + double calc_w_rk2(int, int, double, double, double, double); + void calc_dw_rk1(int, double, double, double, double, double *); + void calc_dw_rk2(int, double, double, double, double, double *); }; - } // namespace LAMMPS_NS - #endif #endif diff --git a/src/RHEO/compute_rheo_property_atom.cpp b/src/RHEO/compute_rheo_property_atom.cpp index cd0ff6692d..fb5848ac75 100644 --- a/src/RHEO/compute_rheo_property_atom.cpp +++ b/src/RHEO/compute_rheo_property_atom.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -21,11 +20,11 @@ #include "atom.h" #include "atom_vec.h" +#include "compute_rheo_grad.h" #include "compute_rheo_interface.h" #include "compute_rheo_kernel.h" #include "compute_rheo_surface.h" #include "compute_rheo_vshift.h" -#include "compute_rheo_grad.h" #include "domain.h" #include "error.h" #include "fix_rheo.h" @@ -46,12 +45,12 @@ using namespace RHEO_NS; /* ---------------------------------------------------------------------- */ ComputeRHEOPropertyAtom::ComputeRHEOPropertyAtom(LAMMPS *lmp, int narg, char **arg) : - Compute(lmp, narg, arg), avec_index(nullptr), col_index(nullptr), col_t_index(nullptr), - buf(nullptr), pack_choice(nullptr), fix_rheo(nullptr), fix_pressure(nullptr), - fix_thermal(nullptr), compute_interface(nullptr), compute_kernel(nullptr), - compute_surface(nullptr), compute_vshift(nullptr), compute_grad(nullptr) + Compute(lmp, narg, arg), avec_index(nullptr), col_index(nullptr), col_t_index(nullptr), + buf(nullptr), pack_choice(nullptr), fix_rheo(nullptr), fix_pressure(nullptr), + fix_thermal(nullptr), compute_interface(nullptr), compute_kernel(nullptr), + compute_surface(nullptr), compute_vshift(nullptr), compute_grad(nullptr) { - if (narg < 4) utils::missing_cmd_args(FLERR, "compute property/atom", error); + if (narg < 4) utils::missing_cmd_args(FLERR, "compute property/atom", error); peratom_flag = 1; int dim = domain->dimension; @@ -74,8 +73,10 @@ ComputeRHEOPropertyAtom::ComputeRHEOPropertyAtom(LAMMPS *lmp, int narg, char **a } } - if (nvalues == 1) size_peratom_cols = 0; - else size_peratom_cols = nvalues; + if (nvalues == 1) + size_peratom_cols = 0; + else + size_peratom_cols = nvalues; pressure_flag = thermal_flag = interface_flag = 0; surface_flag = shift_flag = shell_flag = 0; @@ -173,15 +174,19 @@ ComputeRHEOPropertyAtom::~ComputeRHEOPropertyAtom() void ComputeRHEOPropertyAtom::init() { auto fixes = modify->get_fix_by_style("^rheo$"); - if (fixes.size() == 0) error->all(FLERR, "Need to define fix rheo to use compute rheo/property/atom"); + if (fixes.size() == 0) + error->all(FLERR, "Need to define fix rheo to use compute rheo/property/atom"); fix_rheo = dynamic_cast(fixes[0]); if (interface_flag && !(fix_rheo->interface_flag)) - error->all(FLERR, "Cannot request interfacial property without corresponding option in fix rheo"); + error->all(FLERR, + "Cannot request interfacial property without corresponding option in fix rheo"); if (surface_flag && !(fix_rheo->surface_flag)) error->all(FLERR, "Cannot request surface property without corresponding option in fix rheo"); if (shift_flag && !(fix_rheo->shift_flag)) - error->all(FLERR, "Cannot request velocity shifting property without corresponding option in fix rheo"); + error->all( + FLERR, + "Cannot request velocity shifting property without corresponding option in fix rheo"); if (thermal_flag && !(fix_rheo->thermal_flag)) error->all(FLERR, "Cannot request thermal property without fix rheo/thermal"); @@ -237,10 +242,11 @@ void ComputeRHEOPropertyAtom::compute_peratom() buf = vector_atom; (this->*pack_choice[0])(0); } else { - if (nmax) buf = &array_atom[0][0]; - else buf = nullptr; - for (int n = 0; n < nvalues; n++) - (this->*pack_choice[n])(n); + if (nmax) + buf = &array_atom[0][0]; + else + buf = nullptr; + for (int n = 0; n < nvalues; n++) (this->*pack_choice[n])(n); } } @@ -250,7 +256,7 @@ void ComputeRHEOPropertyAtom::compute_peratom() double ComputeRHEOPropertyAtom::memory_usage() { - double bytes = (double)nmax * nvalues * sizeof(double); + double bytes = (double) nmax * nvalues * sizeof(double); return bytes; } @@ -269,8 +275,10 @@ void ComputeRHEOPropertyAtom::pack_phase(int n) int nlocal = atom->nlocal; for (int i = 0; i < nlocal; i++) { - if (mask[i] & groupbit) buf[n] = (status[i] & PHASECHECK); - else buf[n] = 0.0; + if (mask[i] & groupbit) + buf[n] = (status[i] & PHASECHECK); + else + buf[n] = 0.0; n += nvalues; } } @@ -284,8 +292,10 @@ void ComputeRHEOPropertyAtom::pack_status(int n) int nlocal = atom->nlocal; for (int i = 0; i < nlocal; i++) { - if (mask[i] & groupbit) buf[n] = status[i]; - else buf[n] = 0.0; + if (mask[i] & groupbit) + buf[n] = status[i]; + else + buf[n] = 0.0; n += nvalues; } } @@ -299,8 +309,10 @@ void ComputeRHEOPropertyAtom::pack_chi(int n) int nlocal = atom->nlocal; for (int i = 0; i < nlocal; i++) { - if (mask[i] & groupbit) buf[n] = chi[i]; - else buf[n] = 0.0; + if (mask[i] & groupbit) + buf[n] = chi[i]; + else + buf[n] = 0.0; n += nvalues; } } @@ -334,8 +346,10 @@ void ComputeRHEOPropertyAtom::pack_surface_r(int n) int nlocal = atom->nlocal; for (int i = 0; i < nlocal; i++) { - if (mask[i] & groupbit) buf[n] = rsurface[i]; - else buf[n] = 0.0; + if (mask[i] & groupbit) + buf[n] = rsurface[i]; + else + buf[n] = 0.0; n += nvalues; } } @@ -349,8 +363,10 @@ void ComputeRHEOPropertyAtom::pack_surface_divr(int n) int nlocal = atom->nlocal; for (int i = 0; i < nlocal; i++) { - if (mask[i] & groupbit) buf[n] = divr[i]; - else buf[n] = 0.0; + if (mask[i] & groupbit) + buf[n] = divr[i]; + else + buf[n] = 0.0; n += nvalues; } } @@ -365,8 +381,10 @@ void ComputeRHEOPropertyAtom::pack_surface_n(int n) int index = col_index[n]; for (int i = 0; i < nlocal; i++) { - if (mask[i] & groupbit) buf[n] = nsurface[i][index]; - else buf[n] = 0.0; + if (mask[i] & groupbit) + buf[n] = nsurface[i][index]; + else + buf[n] = 0.0; n += nvalues; } } @@ -380,8 +398,10 @@ void ComputeRHEOPropertyAtom::pack_coordination(int n) int nlocal = atom->nlocal; for (int i = 0; i < nlocal; i++) { - if (mask[i] & groupbit) buf[n] = coordination[i]; - else buf[n] = 0.0; + if (mask[i] & groupbit) + buf[n] = coordination[i]; + else + buf[n] = 0.0; n += nvalues; } } @@ -395,8 +415,10 @@ void ComputeRHEOPropertyAtom::pack_cv(int n) int nlocal = atom->nlocal; for (int i = 0; i < nlocal; i++) { - if (mask[i] & groupbit) buf[n] = fix_thermal->calc_cv(i, type[i]); - else buf[n] = 0.0; + if (mask[i] & groupbit) + buf[n] = fix_thermal->calc_cv(type[i]); + else + buf[n] = 0.0; n += nvalues; } } @@ -411,8 +433,10 @@ void ComputeRHEOPropertyAtom::pack_pressure(int n) int nlocal = atom->nlocal; for (int i = 0; i < nlocal; i++) { - if (mask[i] & groupbit) buf[n] = fix_pressure->calc_pressure(rho[i], type[i]); - else buf[n] = 0.0; + if (mask[i] & groupbit) + buf[n] = fix_pressure->calc_pressure(rho[i], type[i]); + else + buf[n] = 0.0; n += nvalues; } } @@ -432,8 +456,10 @@ void ComputeRHEOPropertyAtom::pack_viscous_stress(int n) int index_transpose = b * dim + a; for (int i = 0; i < nlocal; i++) { - if (mask[i] & groupbit) buf[n] = viscosity[i] * (gradv[i][index] + gradv[i][index_transpose]); - else buf[n] = 0.0; + if (mask[i] & groupbit) + buf[n] = viscosity[i] * (gradv[i][index] + gradv[i][index_transpose]); + else + buf[n] = 0.0; n += nvalues; } } @@ -462,7 +488,8 @@ void ComputeRHEOPropertyAtom::pack_total_stress(int n) else p = 0.0; buf[n] = viscosity[i] * (gradv[i][index] + gradv[i][index_transpose]) + p; - } else buf[n] = 0.0; + } else + buf[n] = 0.0; n += nvalues; } } @@ -476,8 +503,10 @@ void ComputeRHEOPropertyAtom::pack_nbond_shell(int n) int nlocal = atom->nlocal; for (int i = 0; i < nlocal; i++) { - if (mask[i] & groupbit) buf[n] = nbond[i]; - else buf[n] = 0.0; + if (mask[i] & groupbit) + buf[n] = nbond[i]; + else + buf[n] = 0.0; n += nvalues; } } @@ -492,8 +521,10 @@ void ComputeRHEOPropertyAtom::pack_shift_v(int n) int index = col_index[n]; for (int i = 0; i < nlocal; i++) { - if (mask[i] & groupbit) buf[n] = vshift[i][index]; - else buf[n] = 0.0; + if (mask[i] & groupbit) + buf[n] = vshift[i][index]; + else + buf[n] = 0.0; n += nvalues; } } @@ -508,8 +539,10 @@ void ComputeRHEOPropertyAtom::pack_gradv(int n) int index = col_index[n]; for (int i = 0; i < nlocal; i++) { - if (mask[i] & groupbit) buf[n] = gradv[i][index]; - else buf[n] = 0.0; + if (mask[i] & groupbit) + buf[n] = gradv[i][index]; + else + buf[n] = 0.0; n += nvalues; } } @@ -523,7 +556,7 @@ void ComputeRHEOPropertyAtom::pack_atom_style(int n) /* ---------------------------------------------------------------------- */ -int ComputeRHEOPropertyAtom::add_tensor_component(char* option, int i, FnPtrPack pack_function) +int ComputeRHEOPropertyAtom::add_tensor_component(char *option, int i, FnPtrPack pack_function) { int shift; int dim = domain->dimension; @@ -547,11 +580,15 @@ int ComputeRHEOPropertyAtom::add_tensor_component(char* option, int i, FnPtrPack index = 2; if (dim == 2) dim_error = 1; } else if (utils::strmatch(option, "yx$")) { - if (dim == 2) index = 2; - else index = 3; + if (dim == 2) + index = 2; + else + index = 3; } else if (utils::strmatch(option, "yy$")) { - if (dim == 2) index = 3; - else index = 4; + if (dim == 2) + index = 3; + else + index = 4; } else if (utils::strmatch(option, "yz$")) { index = 5; if (dim == 2) dim_error = 1; @@ -581,7 +618,7 @@ int ComputeRHEOPropertyAtom::add_tensor_component(char* option, int i, FnPtrPack /* ---------------------------------------------------------------------- */ -int ComputeRHEOPropertyAtom::add_vector_component(char* option, int i, FnPtrPack pack_function) +int ComputeRHEOPropertyAtom::add_vector_component(char *option, int i, FnPtrPack pack_function) { int shift; int dim = domain->dimension; diff --git a/src/RHEO/compute_rheo_property_atom.h b/src/RHEO/compute_rheo_property_atom.h index 4b1ebf2313..14f28075a3 100644 --- a/src/RHEO/compute_rheo_property_atom.h +++ b/src/RHEO/compute_rheo_property_atom.h @@ -61,8 +61,8 @@ class ComputeRHEOPropertyAtom : public Compute { void pack_nbond_shell(int); void pack_atom_style(int); - int add_vector_component(char*, int, FnPtrPack); - int add_tensor_component(char*, int, FnPtrPack); + int add_vector_component(char *, int, FnPtrPack); + int add_tensor_component(char *, int, FnPtrPack); class FixRHEO *fix_rheo; class FixRHEOPressure *fix_pressure; @@ -73,11 +73,9 @@ class ComputeRHEOPropertyAtom : public Compute { class ComputeRHEOSurface *compute_surface; class ComputeRHEOVShift *compute_vshift; class ComputeRHEOGrad *compute_grad; - }; } // namespace LAMMPS_NS #endif #endif - diff --git a/src/RHEO/compute_rheo_rho_sum.cpp b/src/RHEO/compute_rheo_rho_sum.cpp index 8067bae21b..db85b028fb 100644 --- a/src/RHEO/compute_rheo_rho_sum.cpp +++ b/src/RHEO/compute_rheo_rho_sum.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -25,18 +24,18 @@ #include "error.h" #include "fix_rheo.h" #include "force.h" -#include "neighbor.h" #include "neigh_list.h" #include "neigh_request.h" +#include "neighbor.h" using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ ComputeRHEORhoSum::ComputeRHEORhoSum(LAMMPS *lmp, int narg, char **arg) : - Compute(lmp, narg, arg), fix_rheo(nullptr), compute_kernel(nullptr) + Compute(lmp, narg, arg), fix_rheo(nullptr), compute_kernel(nullptr) { - if (narg != 4) error->all(FLERR,"Illegal compute RHEO/rho command"); + if (narg != 4) error->all(FLERR, "Illegal compute RHEO/rho command"); self_mass_flag = utils::bnumeric(FLERR, arg[3], false, lmp); @@ -69,7 +68,6 @@ void ComputeRHEORhoSum::init_list(int /*id*/, NeighList *ptr) /* ---------------------------------------------------------------------- */ - void ComputeRHEORhoSum::compute_peratom() { int i, j, ii, jj, inum, jnum; @@ -94,9 +92,11 @@ void ComputeRHEORhoSum::compute_peratom() // initialize arrays, local with quintic self-contribution, ghosts are zeroed for (i = 0; i < nlocal; i++) { - w = compute_kernel->calc_w_self(i, i); - if (rmass) rho[i] = w * rmass[i]; - else rho[i] = w * mass[type[i]]; + w = compute_kernel->calc_w_self(); + if (rmass) + rho[i] = w * rmass[i]; + else + rho[i] = w * mass[type[i]]; } for (i = nlocal; i < nall; i++) rho[i] = 0.0; @@ -123,22 +123,18 @@ void ComputeRHEORhoSum::compute_peratom() if (rmass) { if (self_mass_flag) { rho[i] += w * rmass[i]; - if (newton || j < nlocal) - rho[j] += w * rmass[j]; + if (newton || j < nlocal) rho[j] += w * rmass[j]; } else { rho[i] += w * rmass[j]; - if (newton || j < nlocal) - rho[j] += w * rmass[i]; + if (newton || j < nlocal) rho[j] += w * rmass[i]; } } else { if (self_mass_flag) { rho[i] += w * mass[type[i]]; - if (newton || j < nlocal) - rho[j] += w * mass[type[j]]; + if (newton || j < nlocal) rho[j] += w * mass[type[j]]; } else { rho[i] += w * mass[type[j]]; - if (newton || j < nlocal) - rho[j] += w * mass[type[i]]; + if (newton || j < nlocal) rho[j] += w * mass[type[i]]; } } } @@ -151,8 +147,8 @@ void ComputeRHEORhoSum::compute_peratom() /* ---------------------------------------------------------------------- */ -int ComputeRHEORhoSum::pack_forward_comm(int n, int *list, double *buf, - int /*pbc_flag*/, int * /*pbc*/) +int ComputeRHEORhoSum::pack_forward_comm(int n, int *list, double *buf, int /*pbc_flag*/, + int * /*pbc*/) { int i, j, m; double *rho = atom->rho; @@ -173,9 +169,7 @@ void ComputeRHEORhoSum::unpack_forward_comm(int n, int first, double *buf) m = 0; last = first + n; - for (i = first; i < last; i++) { - rho[i] = buf[m++]; - } + for (i = first; i < last; i++) { rho[i] = buf[m++]; } } /* ---------------------------------------------------------------------- */ @@ -187,9 +181,7 @@ int ComputeRHEORhoSum::pack_reverse_comm(int n, int first, double *buf) m = 0; last = first + n; - for (i = first; i < last; i++) { - buf[m++] = rho[i]; - } + for (i = first; i < last; i++) { buf[m++] = rho[i]; } return m; } diff --git a/src/RHEO/compute_rheo_surface.cpp b/src/RHEO/compute_rheo_surface.cpp index 314d2d2ef5..4ff9587f6c 100644 --- a/src/RHEO/compute_rheo_surface.cpp +++ b/src/RHEO/compute_rheo_surface.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -29,9 +28,9 @@ #include "force.h" #include "math_extra.h" #include "memory.h" -#include "neighbor.h" #include "neigh_list.h" #include "neigh_request.h" +#include "neighbor.h" using namespace LAMMPS_NS; using namespace RHEO_NS; @@ -43,11 +42,11 @@ static constexpr double EPSILON = 1e-10; /* ---------------------------------------------------------------------- */ ComputeRHEOSurface::ComputeRHEOSurface(LAMMPS *lmp, int narg, char **arg) : - Compute(lmp, narg, arg), nsurface(nullptr), rsurface(nullptr), divr(nullptr), fix_rheo(nullptr), - rho0(nullptr), B(nullptr), gradC(nullptr), list(nullptr), compute_kernel(nullptr), - compute_interface(nullptr) + Compute(lmp, narg, arg), nsurface(nullptr), rsurface(nullptr), divr(nullptr), fix_rheo(nullptr), + rho0(nullptr), B(nullptr), gradC(nullptr), list(nullptr), compute_kernel(nullptr), + compute_interface(nullptr) { - if (narg != 3) error->all(FLERR,"Illegal compute RHEO/SURFACE command"); + if (narg != 3) error->all(FLERR, "Illegal compute RHEO/SURFACE command"); int dim = domain->dimension; comm_forward = 2; @@ -123,8 +122,7 @@ void ComputeRHEOSurface::compute_peratom() firstneigh = list->firstneigh; // Grow and zero arrays - if (nmax_store < atom->nmax) - grow_arrays(atom->nmax); + if (nmax_store < atom->nmax) grow_arrays(atom->nmax); size_t nbytes = nmax_store * sizeof(double); memset(&divr[0], 0, nbytes); @@ -133,7 +131,6 @@ void ComputeRHEOSurface::compute_peratom() memset(&gradC[0][0], 0, dim * dim * nbytes); memset(&B[0][0], 0, dim * dim * nbytes); - // loop over neighbors to calculate the average orientation of neighbors for (ii = 0; ii < inum; ii++) { i = ilist[ii]; @@ -165,9 +162,9 @@ void ComputeRHEOSurface::compute_peratom() // Add corrections for walls if (interface_flag) { if (fluidi && (!fluidj)) { - rhoj = compute_interface->correct_rho(j, i); + rhoj = compute_interface->correct_rho(j); } else if ((!fluidi) && fluidj) { - rhoi = compute_interface->correct_rho(i, j); + rhoi = compute_interface->correct_rho(i); } else if ((!fluidi) && (!fluidj)) { rhoi = rho0[itype]; rhoj = rho0[jtype]; @@ -181,7 +178,7 @@ void ComputeRHEOSurface::compute_peratom() Voli = mass[itype] / rhoi; Volj = mass[jtype] / rhoj; } - compute_kernel->calc_dw_quintic(i, j, dx[0], dx[1], dx[2], sqrt(rsq), dWij, dWji); + compute_kernel->calc_dw_quintic(dx[0], dx[1], dx[2], sqrt(rsq), dWij, dWji); for (a = 0; a < dim; a++) { divr[i] -= dWij[a] * dx[a] * Volj; @@ -189,7 +186,7 @@ void ComputeRHEOSurface::compute_peratom() } if ((j < nlocal) || newton) { - for (a = 0; a < dim; a++){ + for (a = 0; a < dim; a++) { divr[j] += dWji[a] * dx[a] * Voli; gradC[j][a] += dWji[a] * Voli; } @@ -211,12 +208,10 @@ void ComputeRHEOSurface::compute_peratom() for (i = 0; i < nlocal; i++) { if (mask[i] & groupbit) { maggC = 0.0; - for (a = 0;a < dim; a++) - maggC += gradC[i][a] * gradC[i][a]; + for (a = 0; a < dim; a++) maggC += gradC[i][a] * gradC[i][a]; maggC = sqrt(maggC) + EPSILON; maggC = 1.0 / maggC; - for (a = 0; a < dim; a++) - nsurface[i][a] = -gradC[i][a] * maggC; + for (a = 0; a < dim; a++) nsurface[i][a] = -gradC[i][a] * maggC; } } @@ -233,8 +228,7 @@ void ComputeRHEOSurface::compute_peratom() test = coordination[i] < threshold_z; // Treat nonfluid particles as bulk - if (status[i] & PHASECHECK) - test = 0; + if (status[i] & PHASECHECK) test = 0; if (test) { if (coordination[i] < threshold_splash) @@ -249,7 +243,6 @@ void ComputeRHEOSurface::compute_peratom() } } - for (ii = 0; ii < inum; ii++) { i = ilist[ii]; xtmp = x[i][0]; @@ -277,18 +270,17 @@ void ComputeRHEOSurface::compute_peratom() status[i] |= STATUS_LAYER; } - if (status[j] & STATUS_SURFACE) - rsurface[i] = MIN(rsurface[i], sqrt(rsq)); + if (status[j] & STATUS_SURFACE) rsurface[i] = MIN(rsurface[i], sqrt(rsq)); } if (fluidj && (j < nlocal || newton)) { - if ((status[j] & STATUS_BULK) && (status[j] & PHASECHECK) && (status[i] & STATUS_SURFACE)) { + if ((status[j] & STATUS_BULK) && (status[j] & PHASECHECK) && + (status[i] & STATUS_SURFACE)) { status[j] &= SURFACEMASK; status[j] |= STATUS_LAYER; } - if (status[i] & STATUS_SURFACE) - rsurface[j] = MIN(rsurface[j], sqrt(rsq)); + if (status[i] & STATUS_SURFACE) rsurface[j] = MIN(rsurface[j], sqrt(rsq)); } } } @@ -299,8 +291,7 @@ void ComputeRHEOSurface::compute_peratom() for (i = 0; i < nall; i++) { if (mask[i] & groupbit) { if (!(status[i] & STATUS_SURFACE)) - for (a = 0; a < dim; a++) - nsurface[i][a] = 0.0; + for (a = 0; a < dim; a++) nsurface[i][a] = 0.0; } } @@ -323,9 +314,8 @@ int ComputeRHEOSurface::pack_reverse_comm(int n, int first, double *buf) for (int i = first; i < last; i++) { if (comm_stage == 0) { buf[m++] = divr[i]; - for (int a = 0; a < dim; a ++ ) - for (int b = 0; b < dim; b ++) - buf[m++] = gradC[i][a * dim + b]; + for (int a = 0; a < dim; a++) + for (int b = 0; b < dim; b++) buf[m++] = gradC[i][a * dim + b]; } else if (comm_stage == 1) { buf[m++] = (double) status[i]; buf[m++] = rsurface[i]; @@ -345,9 +335,8 @@ void ComputeRHEOSurface::unpack_reverse_comm(int n, int *list, double *buf) int j = list[i]; if (comm_stage == 0) { divr[j] += buf[m++]; - for (int a = 0; a < dim; a ++ ) - for (int b = 0; b < dim; b ++) - gradC[j][a * dim + b] += buf[m++]; + for (int a = 0; a < dim; a++) + for (int b = 0; b < dim; b++) gradC[j][a * dim + b] += buf[m++]; } else if (comm_stage == 1) { auto tmp1 = (int) buf[m++]; if ((status[j] & STATUS_BULK) && (tmp1 & STATUS_LAYER)) { @@ -360,11 +349,10 @@ void ComputeRHEOSurface::unpack_reverse_comm(int n, int *list, double *buf) } } - /* ---------------------------------------------------------------------- */ -int ComputeRHEOSurface::pack_forward_comm(int n, int *list, double *buf, - int /*pbc_flag*/, int * /*pbc*/) +int ComputeRHEOSurface::pack_forward_comm(int n, int *list, double *buf, int /*pbc_flag*/, + int * /*pbc*/) { int *status = atom->rheo_status; int m = 0; diff --git a/src/RHEO/compute_rheo_vshift.cpp b/src/RHEO/compute_rheo_vshift.cpp index 8d2f04d7f6..8581d9ea8f 100644 --- a/src/RHEO/compute_rheo_vshift.cpp +++ b/src/RHEO/compute_rheo_vshift.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -29,9 +28,9 @@ #include "fix_rheo.h" #include "force.h" #include "memory.h" -#include "neighbor.h" #include "neigh_list.h" #include "neigh_request.h" +#include "neighbor.h" #include "update.h" @@ -41,10 +40,10 @@ using namespace RHEO_NS; /* ---------------------------------------------------------------------- */ ComputeRHEOVShift::ComputeRHEOVShift(LAMMPS *lmp, int narg, char **arg) : - Compute(lmp, narg, arg), vshift(nullptr), fix_rheo(nullptr), rho0(nullptr), list(nullptr), - compute_interface(nullptr), compute_kernel(nullptr), compute_surface(nullptr) + Compute(lmp, narg, arg), vshift(nullptr), fix_rheo(nullptr), rho0(nullptr), list(nullptr), + compute_interface(nullptr), compute_kernel(nullptr), compute_surface(nullptr) { - if (narg != 3) error->all(FLERR,"Illegal compute RHEO/VShift command"); + if (narg != 3) error->all(FLERR, "Illegal compute RHEO/VShift command"); comm_reverse = 3; surface_flag = 0; @@ -125,8 +124,7 @@ void ComputeRHEOVShift::compute_peratom() } for (i = 0; i < nall; i++) - for (a = 0; a < dim; a++) - vshift[i][a] = 0.0; + for (a = 0; a < dim; a++) vshift[i][a] = 0.0; for (a = 0; a < 3; a++) { vi[a] = 0.0; @@ -141,8 +139,10 @@ void ComputeRHEOVShift::compute_peratom() itype = type[i]; jlist = firstneigh[i]; jnum = numneigh[i]; - if (rmass) imass = rmass[i]; - else imass = mass[itype]; + if (rmass) + imass = rmass[i]; + else + imass = mass[itype]; fluidi = !(status[i] & PHASECHECK); for (jj = 0; jj < jnum; jj++) { @@ -162,8 +162,10 @@ void ComputeRHEOVShift::compute_peratom() if (rsq < cutsq) { jtype = type[j]; - if (rmass) jmass = rmass[j]; - else jmass = mass[jtype]; + if (rmass) + jmass = rmass[j]; + else + jmass = mass[jtype]; r = sqrt(rsq); rinv = 1 / r; @@ -180,10 +182,10 @@ void ComputeRHEOVShift::compute_peratom() if (interface_flag) { if (fluidi && (!fluidj)) { compute_interface->correct_v(vj, vi, j, i); - rhoj = compute_interface->correct_rho(j, i); + rhoj = compute_interface->correct_rho(j); } else if ((!fluidi) && fluidj) { compute_interface->correct_v(vi, vj, i, j); - rhoi = compute_interface->correct_rho(i, j); + rhoi = compute_interface->correct_rho(i); } else if ((!fluidi) && (!fluidj)) { rhoi = rho0[itype]; rhoj = rho0[jtype]; @@ -195,7 +197,7 @@ void ComputeRHEOVShift::compute_peratom() wp = compute_kernel->calc_dw(i, j, dx[0], dx[1], dx[2], r); w = compute_kernel->calc_w(i, j, dx[0], dx[1], dx[2], r); - w0 = compute_kernel->calc_w(i, j, 0, 0, 0, cutthird); // dx, dy, dz irrelevant + w0 = compute_kernel->calc_w(i, j, 0, 0, 0, cutthird); // dx, dy, dz irrelevant w4 = w * w * w * w / (w0 * w0 * w0 * w0); dr = -2 * cutthird * (1 + 0.2 * w4) * wp * rinv; @@ -225,7 +227,6 @@ void ComputeRHEOVShift::compute_peratom() if (newton_pair) comm->reverse_comm(this); } - /* ---------------------------------------------------------------------- */ void ComputeRHEOVShift::correct_surfaces() @@ -300,7 +301,7 @@ int ComputeRHEOVShift::pack_reverse_comm(int n, int first, double *buf) void ComputeRHEOVShift::unpack_reverse_comm(int n, int *list, double *buf) { - int i,j,m; + int i, j, m; m = 0; for (i = 0; i < n; i++) { diff --git a/src/RHEO/fix_rheo.cpp b/src/RHEO/fix_rheo.cpp index b093eff681..4a25a46501 100644 --- a/src/RHEO/fix_rheo.cpp +++ b/src/RHEO/fix_rheo.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -23,9 +22,9 @@ #include "citeme.h" #include "compute_rheo_grad.h" #include "compute_rheo_interface.h" -#include "compute_rheo_surface.h" #include "compute_rheo_kernel.h" #include "compute_rheo_rho_sum.h" +#include "compute_rheo_surface.h" #include "compute_rheo_vshift.h" #include "domain.h" #include "error.h" @@ -39,20 +38,23 @@ using namespace LAMMPS_NS; using namespace RHEO_NS; using namespace FixConst; +#if 0 +// publication was removed from documentation static const char cite_rheo[] = - "@article{PalermoInPrep,\n" - " journal = {in prep},\n" - " title = {RHEO: A Hybrid Mesh-Free Model Framework for Dynamic Multi-Phase Flows},\n" - " year = {2024},\n" - " author = {Eric T. Palermo and Ki T. Wolf and Joel T. Clemmer and Thomas C. O'Connor},\n" - "}\n\n"; + "@article{PalermoInPrep,\n" + " journal = {in prep},\n" + " title = {RHEO: A Hybrid Mesh-Free Model Framework for Dynamic Multi-Phase Flows},\n" + " year = {2024},\n" + " author = {Eric T. Palermo and Ki T. Wolf and Joel T. Clemmer and Thomas C. O'Connor},\n" + "}\n\n"; +#endif /* ---------------------------------------------------------------------- */ FixRHEO::FixRHEO(LAMMPS *lmp, int narg, char **arg) : - Fix(lmp, narg, arg), rho0(nullptr), csq(nullptr), compute_grad(nullptr), compute_kernel(nullptr), - compute_interface(nullptr), compute_surface(nullptr), compute_rhosum(nullptr), - compute_vshift(nullptr) + Fix(lmp, narg, arg), rho0(nullptr), csq(nullptr), compute_grad(nullptr), + compute_kernel(nullptr), compute_interface(nullptr), compute_surface(nullptr), + compute_rhosum(nullptr), compute_vshift(nullptr) { time_integrate = 1; @@ -78,44 +80,42 @@ FixRHEO::FixRHEO(LAMMPS *lmp, int narg, char **arg) : csq[i] = 1.0; } - if (igroup != 0) - error->all(FLERR, "fix rheo command requires group all"); + if (igroup != 0) error->all(FLERR, "fix rheo command requires group all"); if (atom->pressure_flag != 1) error->all(FLERR, "fix rheo command requires atom_style with pressure"); - if (atom->rho_flag != 1) - error->all(FLERR, "fix rheo command requires atom_style with density"); + if (atom->rho_flag != 1) error->all(FLERR, "fix rheo command requires atom_style with density"); if (atom->viscosity_flag != 1) error->all(FLERR, "fix rheo command requires atom_style with viscosity"); if (atom->rheo_status_flag != 1) error->all(FLERR, "fix rheo command requires atom_style with status"); - if (narg < 5) - utils::missing_cmd_args(FLERR, "fix rheo", error); + if (narg < 5) utils::missing_cmd_args(FLERR, "fix rheo", error); cut = utils::numeric(FLERR, arg[3], false, lmp); if (strcmp(arg[4], "quintic") == 0) { - kernel_style = QUINTIC; + kernel_style = QUINTIC; } else if (strcmp(arg[4], "wendland/c4") == 0) { - kernel_style = WENDLANDC4; + kernel_style = WENDLANDC4; } else if (strcmp(arg[4], "RK0") == 0) { - kernel_style = RK0; + kernel_style = RK0; } else if (strcmp(arg[4], "RK1") == 0) { - kernel_style = RK1; + kernel_style = RK1; } else if (strcmp(arg[4], "RK2") == 0) { - kernel_style = RK2; - } else error->all(FLERR, "Unknown kernel style {} in fix rheo", arg[4]); + kernel_style = RK2; + } else + error->all(FLERR, "Unknown kernel style {} in fix rheo", arg[4]); zmin_kernel = utils::numeric(FLERR, arg[5], false, lmp); int iarg = 6; - while (iarg < narg){ + while (iarg < narg) { if (strcmp(arg[iarg], "shift") == 0) { shift_flag = 1; } else if (strcmp(arg[iarg], "thermal") == 0) { thermal_flag = 1; } else if (strcmp(arg[iarg], "surface/detection") == 0) { surface_flag = 1; - if(iarg + 3 >= narg) utils::missing_cmd_args(FLERR, "fix rheo surface/detection", error); + if (iarg + 3 >= narg) utils::missing_cmd_args(FLERR, "fix rheo surface/detection", error); if (strcmp(arg[iarg + 1], "coordination") == 0) { surface_style = COORDINATION; zmin_surface = utils::inumeric(FLERR, arg[iarg + 2], false, lmp); @@ -137,8 +137,7 @@ FixRHEO::FixRHEO(LAMMPS *lmp, int narg, char **arg) : self_mass_flag = 1; } else if (strcmp(arg[iarg], "density") == 0) { if (iarg + n >= narg) utils::missing_cmd_args(FLERR, "fix rheo density", error); - for (i = 1; i <= n; i++) - rho0[i] = utils::numeric(FLERR, arg[iarg + i], false, lmp); + for (i = 1; i <= n; i++) rho0[i] = utils::numeric(FLERR, arg[iarg + i], false, lmp); iarg += n; } else if (strcmp(arg[iarg], "speed/sound") == 0) { if (iarg + n >= narg) utils::missing_cmd_args(FLERR, "fix rheo speed/sound", error); @@ -156,7 +155,9 @@ FixRHEO::FixRHEO(LAMMPS *lmp, int narg, char **arg) : if (self_mass_flag && (!rhosum_flag)) error->all(FLERR, "Cannot use self/mass setting without rho/sum"); +#if 0 if (lmp->citeme) lmp->citeme->add(cite_rheo); +#endif } /* ---------------------------------------------------------------------- */ @@ -174,15 +175,14 @@ FixRHEO::~FixRHEO() memory->destroy(rho0); } - /* ---------------------------------------------------------------------- Create necessary internal computes ------------------------------------------------------------------------- */ void FixRHEO::post_constructor() { - compute_kernel = dynamic_cast(modify->add_compute( - fmt::format("rheo_kernel all RHEO/KERNEL {}", kernel_style))); + compute_kernel = dynamic_cast( + modify->add_compute(fmt::format("rheo_kernel all RHEO/KERNEL {}", kernel_style))); compute_kernel->fix_rheo = this; std::string cmd = "rheo_grad all RHEO/GRAD velocity rho viscosity"; @@ -191,26 +191,26 @@ void FixRHEO::post_constructor() compute_grad->fix_rheo = this; if (rhosum_flag) { - compute_rhosum = dynamic_cast(modify->add_compute( - fmt::format("rheo_rhosum all RHEO/RHO/SUM {}", self_mass_flag))); + compute_rhosum = dynamic_cast( + modify->add_compute(fmt::format("rheo_rhosum all RHEO/RHO/SUM {}", self_mass_flag))); compute_rhosum->fix_rheo = this; } if (shift_flag) { - compute_vshift = dynamic_cast(modify->add_compute( - "rheo_vshift all RHEO/VSHIFT")); + compute_vshift = + dynamic_cast(modify->add_compute("rheo_vshift all RHEO/VSHIFT")); compute_vshift->fix_rheo = this; } if (interface_flag) { - compute_interface = dynamic_cast(modify->add_compute( - "rheo_interface all RHEO/INTERFACE")); + compute_interface = dynamic_cast( + modify->add_compute("rheo_interface all RHEO/INTERFACE")); compute_interface->fix_rheo = this; } if (surface_flag) { - compute_surface = dynamic_cast(modify->add_compute( - "rheo_surface all RHEO/SURFACE")); + compute_surface = + dynamic_cast(modify->add_compute("rheo_surface all RHEO/SURFACE")); compute_surface->fix_rheo = this; } } @@ -237,23 +237,23 @@ void FixRHEO::init() error->all(FLERR, "Can only specify one instance of fix rheo"); if (atom->rheo_status_flag != 1) - error->all(FLERR,"fix rheo command requires atom property status"); - if (atom->rho_flag != 1) - error->all(FLERR,"fix rheo command requires atom property rho"); + error->all(FLERR, "fix rheo command requires atom property status"); + if (atom->rho_flag != 1) error->all(FLERR, "fix rheo command requires atom property rho"); if (atom->pressure_flag != 1) - error->all(FLERR,"fix rheo command requires atom property pressure"); + error->all(FLERR, "fix rheo command requires atom property pressure"); if (atom->viscosity_flag != 1) - error->all(FLERR,"fix rheo command requires atom property viscosity"); + error->all(FLERR, "fix rheo command requires atom property viscosity"); if (thermal_flag) { if (atom->esph_flag != 1) - error->all(FLERR,"fix rheo command requires atom property esph with thermal setting"); + error->all(FLERR, "fix rheo command requires atom property esph with thermal setting"); if (atom->temperature_flag != 1) - error->all(FLERR,"fix rheo command requires atom property temperature with thermal setting"); + error->all(FLERR, "fix rheo command requires atom property temperature with thermal setting"); if (atom->heatflow_flag != 1) - error->all(FLERR,"fix rheo command requires atom property heatflow with thermal setting"); + error->all(FLERR, "fix rheo command requires atom property heatflow with thermal setting"); if (atom->conductivity_flag != 1) - error->all(FLERR,"fix rheo command requires atom property conductivity with thermal setting"); + error->all(FLERR, + "fix rheo command requires atom property conductivity with thermal setting"); } } @@ -281,14 +281,11 @@ void FixRHEO::setup(int /*vflag*/) { // Confirm all accessory fixes are defined // Note: fixes set this flag in setup_pre_force() - if (!viscosity_fix_defined) - error->all(FLERR, "Missing fix rheo/viscosity"); + if (!viscosity_fix_defined) error->all(FLERR, "Missing fix rheo/viscosity"); - if (!pressure_fix_defined) - error->all(FLERR, "Missing fix rheo/pressure"); + if (!pressure_fix_defined) error->all(FLERR, "Missing fix rheo/pressure"); - if(thermal_flag && !thermal_fix_defined) - error->all(FLERR, "Missing fix rheo/thermal"); + if (thermal_flag && !thermal_fix_defined) error->all(FLERR, "Missing fix rheo/thermal"); // Reset to zero for future runs thermal_fix_defined = 0; @@ -296,8 +293,7 @@ void FixRHEO::setup(int /*vflag*/) pressure_fix_defined = 0; oxidation_fix_defined = 0; - if (rhosum_flag) - compute_rhosum->compute_peratom(); + if (rhosum_flag) compute_rhosum->compute_peratom(); } /* ---------------------------------------------------------------------- */ @@ -321,15 +317,13 @@ void FixRHEO::initial_integrate(int /*vflag*/) double **gradr = compute_grad->gradr; double **gradv = compute_grad->gradv; double **vshift; - if (shift_flag) - vshift = compute_vshift->vshift; + if (shift_flag) vshift = compute_vshift->vshift; int nlocal = atom->nlocal; int rmass_flag = atom->rmass_flag; int dim = domain->dimension; - if (igroup == atom->firstgroup) - nlocal = atom->nfirst; + if (igroup == atom->firstgroup) nlocal = atom->nfirst; //Density Half-step for (i = 0; i < nlocal; i++) { @@ -349,7 +343,7 @@ void FixRHEO::initial_integrate(int /*vflag*/) } // Update gradients and interpolate solid properties - compute_grad->forward_fields(); // also forwards v and rho for chi + compute_grad->forward_fields(); // also forwards v and rho for chi if (interface_flag) { // Need to save, wiped in exchange compute_interface->store_forces(); @@ -360,9 +354,7 @@ void FixRHEO::initial_integrate(int /*vflag*/) // Position half-step for (i = 0; i < nlocal; i++) { if (mask[i] & groupbit) { - for (a = 0; a < dim; a++) { - x[i][a] += dtv * v[i][a]; - } + for (a = 0; a < dim; a++) { x[i][a] += dtv * v[i][a]; } } } @@ -374,9 +366,7 @@ void FixRHEO::initial_integrate(int /*vflag*/) if (status[i] & PHASECHECK) continue; divu = 0; - for (a = 0; a < dim; a++) { - divu += gradv[i][a * (1 + dim)]; - } + for (a = 0; a < dim; a++) { divu += gradv[i][a * (1 + dim)]; } rho[i] += dtf * (drho[i] - rho[i] * divu); } } @@ -392,16 +382,12 @@ void FixRHEO::initial_integrate(int /*vflag*/) if (mask[i] & groupbit) { for (a = 0; a < dim; a++) { x[i][a] += dtv * vshift[i][a]; - for (b = 0; b < dim; b++) { - v[i][a] += dtv * vshift[i][b] * gradv[i][a * dim + b]; - } + for (b = 0; b < dim; b++) { v[i][a] += dtv * vshift[i][b] * gradv[i][a * dim + b]; } } if (!rhosum_flag) { if (status[i] & PHASECHECK) continue; - for (a = 0; a < dim; a++) { - rho[i] += dtv * vshift[i][a] * gradr[i][a]; - } + for (a = 0; a < dim; a++) { rho[i] += dtv * vshift[i][a] * gradr[i][a]; } } } } @@ -412,10 +398,9 @@ void FixRHEO::initial_integrate(int /*vflag*/) void FixRHEO::pre_force(int /*vflag*/) { - compute_kernel->compute_coordination(); // Needed for rho sum + compute_kernel->compute_coordination(); // Needed for rho sum - if (rhosum_flag) - compute_rhosum->compute_peratom(); + if (rhosum_flag) compute_rhosum->compute_peratom(); compute_kernel->compute_peratom(); @@ -428,22 +413,19 @@ void FixRHEO::pre_force(int /*vflag*/) compute_grad->compute_peratom(); compute_grad->forward_gradients(); - if (shift_flag) - compute_vshift->compute_peratom(); + if (shift_flag) compute_vshift->compute_peratom(); // Remove temporary options int *mask = atom->mask; int *status = atom->rheo_status; int nall = atom->nlocal + atom->nghost; for (int i = 0; i < nall; i++) - if (mask[i] & groupbit) - status[i] &= OPTIONSMASK; + if (mask[i] & groupbit) status[i] &= OPTIONSMASK; // Calculate surfaces, update status if (surface_flag) { compute_surface->compute_peratom(); - if (shift_flag) - compute_vshift->correct_surfaces(); + if (shift_flag) compute_vshift->correct_surfaces(); } } @@ -452,8 +434,7 @@ void FixRHEO::pre_force(int /*vflag*/) void FixRHEO::final_integrate() { int nlocal = atom->nlocal; - if (igroup == atom->firstgroup) - nlocal = atom->nfirst; + if (igroup == atom->firstgroup) nlocal = atom->nfirst; double dtfm, divu; int i, a; @@ -482,9 +463,7 @@ void FixRHEO::final_integrate() dtfm = dtf / mass[type[i]]; } - for (a = 0; a < dim; a++) { - v[i][a] += dtfm * f[i][a]; - } + for (a = 0; a < dim; a++) { v[i][a] += dtfm * f[i][a]; } } } @@ -496,9 +475,7 @@ void FixRHEO::final_integrate() if (status[i] & PHASECHECK) continue; divu = 0; - for (a = 0; a < dim; a++) { - divu += gradv[i][a * (1 + dim)]; - } + for (a = 0; a < dim; a++) { divu += gradv[i][a * (1 + dim)]; } rho[i] += dtf * (drho[i] - rho[i] * divu); } } diff --git a/src/RHEO/fix_rheo.h b/src/RHEO/fix_rheo.h index 8c62197fcd..24e86b21d6 100644 --- a/src/RHEO/fix_rheo.h +++ b/src/RHEO/fix_rheo.h @@ -72,11 +72,11 @@ class FixRHEO : public Fix { namespace RHEO_NS { - enum {QUINTIC, WENDLANDC4, RK0, RK1, RK2}; - enum {COORDINATION, DIVR}; + enum { QUINTIC, WENDLANDC4, RK0, RK1, RK2 }; + enum { COORDINATION, DIVR }; // Status variables - enum Status{ + enum Status { // Phase status STATUS_SOLID = 1 << 0, // Gap for future phase: STATUS_ = 1 << 1, @@ -95,12 +95,13 @@ namespace RHEO_NS { }; // Masks and their inverses - #define PHASEMASK 0xFFFFFFFC // 11111111111111111111111111111100 - #define PHASECHECK 0x00000003 // 00000000000000000000000000000011 - #define SURFACEMASK 0xFFFFFFC3 // 11111111111111111111111111000011 - #define SURFACECHECK 0x0000003C // 00000000000000000000000000111100 - #define OPTIONSMASK 0xFFFFFC3F // 11111111111111111111110000111111 - + enum { + PHASECHECK = 0x00000003, // 00000000000000000000000000000011 + SURFACECHECK = 0x0000003C, // 00000000000000000000000000111100 + OPTIONSMASK = 0xFFFFFC3F, // 11111111111111111111110000111111 + SURFACEMASK = 0xFFFFFFC3, // 11111111111111111111111111000011 + PHASEMASK = 0xFFFFFFFC // 11111111111111111111111111111100 + }; } // namespace RHEO_NS } // namespace LAMMPS_NS diff --git a/src/RHEO/fix_rheo_oxidation.cpp b/src/RHEO/fix_rheo_oxidation.cpp index 699f3428c8..604186ac1b 100644 --- a/src/RHEO/fix_rheo_oxidation.cpp +++ b/src/RHEO/fix_rheo_oxidation.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -28,34 +27,35 @@ #include "fix_rheo.h" #include "force.h" #include "modify.h" -#include "neighbor.h" #include "neigh_list.h" #include "neigh_request.h" +#include "neighbor.h" #include "update.h" using namespace LAMMPS_NS; using namespace RHEO_NS; using namespace FixConst; -enum {NONE, CONSTANT}; +enum { NONE, CONSTANT }; static const char cite_rheo_oxide[] = - "@article{ApplMathModel.130.310,\n" - " title = {A hybrid smoothed-particle hydrodynamics model of oxide skins on molten aluminum},\n" - " journal = {Applied Mathematical Modelling},\n" - " volume = {130},\n" - " pages = {310-326},\n" - " year = {2024},\n" - " issn = {0307-904X},\n" - " doi = {https://doi.org/10.1016/j.apm.2024.02.027},\n" - " author = {Joel T. Clemmer and Flint Pierce and Thomas C. O'Connor and Thomas D. Nevins and Elizabeth M.C. Jones and Jeremy B. Lechman and John Tencer},\n" - "}\n\n"; + "@article{ApplMathModel.130.310,\n" + " title = {A hybrid smoothed-particle hydrodynamics model of oxide skins on molten aluminum},\n" + " journal = {Applied Mathematical Modelling},\n" + " volume = {130},\n" + " pages = {310-326},\n" + " year = {2024},\n" + " issn = {0307-904X},\n" + " doi = {https://doi.org/10.1016/j.apm.2024.02.027},\n" + " author = {Joel T. Clemmer and Flint Pierce and Thomas C. O'Connor and Thomas D. Nevins and " + "Elizabeth M.C. Jones and Jeremy B. Lechman and John Tencer},\n" + "}\n\n"; /* ---------------------------------------------------------------------- */ FixRHEOOxidation::FixRHEOOxidation(LAMMPS *lmp, int narg, char **arg) : - Fix(lmp, narg, arg), compute_surface(nullptr), fix_rheo(nullptr) + Fix(lmp, narg, arg), compute_surface(nullptr), fix_rheo(nullptr) { - if (narg != 6) error->all(FLERR,"Illegal fix command"); + if (narg != 6) error->all(FLERR, "Illegal fix command"); force_reneighbor = 1; next_reneighbor = -1; @@ -65,7 +65,8 @@ FixRHEOOxidation::FixRHEOOxidation(LAMMPS *lmp, int narg, char **arg) : if (cut <= 0.0) error->all(FLERR, "Illegal bond cutoff {} in fix rheo/oxidation", cut); btype = utils::inumeric(FLERR, arg[4], false, lmp); - if (btype < 1 || btype > atom->nbondtypes) error->all(FLERR, "Illegal value {} for bond type in fix rheo/oxidation", btype); + if (btype < 1 || btype > atom->nbondtypes) + error->all(FLERR, "Illegal value {} for bond type in fix rheo/oxidation", btype); rsurf = utils::numeric(FLERR, arg[5], false, lmp); if (rsurf <= 0.0) error->all(FLERR, "Illegal surface distance {} in fix rheo/oxidation", cut); @@ -77,9 +78,7 @@ FixRHEOOxidation::FixRHEOOxidation(LAMMPS *lmp, int narg, char **arg) : /* ---------------------------------------------------------------------- */ -FixRHEOOxidation::~FixRHEOOxidation() -{ -} +FixRHEOOxidation::~FixRHEOOxidation() {} /* ---------------------------------------------------------------------- */ @@ -100,19 +99,16 @@ void FixRHEOOxidation::init() if (fixes.size() == 0) error->all(FLERR, "Need to define fix rheo to use fix rheo/oxidation"); fix_rheo = dynamic_cast(fixes[0]); - if (cut > fix_rheo->cut) - error->all(FLERR, "Bonding length exceeds kernel cutoff"); + if (cut > fix_rheo->cut) error->all(FLERR, "Bonding length exceeds kernel cutoff"); - if (rsurf >= fix_rheo->cut) - error->all(FLERR, "Surface distance must be less than kernel cutoff"); + if (rsurf >= fix_rheo->cut) error->all(FLERR, "Surface distance must be less than kernel cutoff"); if (!force->bond) error->all(FLERR, "Must define a bond style with fix rheo/oxidation"); if (!atom->avec->bonds_allow) error->all(FLERR, "Fix rheo/oxidation requires atom bonds"); int tmp1, tmp2; index_nb = atom->find_custom("shell_nbond", tmp1, tmp2); - if (index_nb == -1) - error->all(FLERR, "Must use bond style rheo/shell to use fix rheo/oxidation"); + if (index_nb == -1) error->all(FLERR, "Must use bond style rheo/shell to use fix rheo/oxidation"); nbond = atom->ivector[index_nb]; // need a half neighbor list @@ -135,16 +131,14 @@ void FixRHEOOxidation::setup_pre_force(int /*vflag*/) // but enforce to be consistent with other RHEO fixes fix_rheo->oxidation_fix_defined = 1; - if (!fix_rheo->surface_flag) error->all(FLERR, - "fix rheo/oxidation requires surface calculation in fix rheo"); + if (!fix_rheo->surface_flag) + error->all(FLERR, "fix rheo/oxidation requires surface calculation in fix rheo"); compute_surface = fix_rheo->compute_surface; } /* ---------------------------------------------------------------------- */ -void FixRHEOOxidation::pre_force(int /*vflag*/) -{ -} +void FixRHEOOxidation::pre_force(int /*vflag*/) {} /* ---------------------------------------------------------------------- */ @@ -235,7 +229,8 @@ void FixRHEOOxidation::post_integrate() if (!newton_bond || (tagi < tagj)) { if (num_bond[i] == atom->bond_per_atom) - error->one(FLERR,"New bond exceeded bonds per atom in fix rheo/oxidation for atom {}", tagi); + error->one(FLERR, "New bond exceeded bonds per atom in fix rheo/oxidation for atom {}", + tagi); bond_type[i][num_bond[i]] = btype; bond_atom[i][num_bond[i]] = tagj; num_bond[i]++; @@ -246,8 +241,7 @@ void FixRHEOOxidation::post_integrate() int added_bonds_all; MPI_Allreduce(&added_bonds, &added_bonds_all, 1, MPI_INT, MPI_SUM, world); - if (added_bonds_all > 0) - next_reneighbor = update->ntimestep; + if (added_bonds_all > 0) next_reneighbor = update->ntimestep; } /* ---------------------------------------------------------------------- */ @@ -257,14 +251,13 @@ void FixRHEOOxidation::post_force(int /*vflag*/) int *status = atom->rheo_status; int *num_bond = atom->num_bond; for (int i = 0; i < atom->nlocal; i++) - if (num_bond[i] != 0) - status[i] |= STATUS_NO_SHIFT; + if (num_bond[i] != 0) status[i] |= STATUS_NO_SHIFT; } /* ---------------------------------------------------------------------- */ -int FixRHEOOxidation::pack_forward_comm(int n, int *list, double *buf, - int /*pbc_flag*/, int * /*pbc*/) +int FixRHEOOxidation::pack_forward_comm(int n, int *list, double *buf, int /*pbc_flag*/, + int * /*pbc*/) { int i, j, m; double **x = atom->x; diff --git a/src/RHEO/fix_rheo_pressure.cpp b/src/RHEO/fix_rheo_pressure.cpp index 84b0825570..10bf6ff2c9 100644 --- a/src/RHEO/fix_rheo_pressure.cpp +++ b/src/RHEO/fix_rheo_pressure.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -32,24 +31,23 @@ using namespace LAMMPS_NS; using namespace FixConst; -enum {NONE, LINEAR, CUBIC, TAITWATER, TAITGENERAL}; +enum { NONE, LINEAR, CUBIC, TAITWATER, TAITGENERAL }; static constexpr double SEVENTH = 1.0 / 7.0; /* ---------------------------------------------------------------------- */ FixRHEOPressure::FixRHEOPressure(LAMMPS *lmp, int narg, char **arg) : - Fix(lmp, narg, arg), c_cubic(nullptr), csq(nullptr), csqinv(nullptr), rho0(nullptr), - rho0inv(nullptr), tpower(nullptr), pbackground(nullptr), pressure_style(nullptr), - fix_rheo(nullptr) + Fix(lmp, narg, arg), c_cubic(nullptr), csq(nullptr), csqinv(nullptr), rho0(nullptr), + rho0inv(nullptr), tpower(nullptr), pbackground(nullptr), pressure_style(nullptr), + fix_rheo(nullptr) { - if (narg < 4) error->all(FLERR,"Illegal fix command"); + if (narg < 4) error->all(FLERR, "Illegal fix command"); comm_forward = 1; // Currently can only have one instance of fix rheo/pressure - if (igroup != 0) - error->all(FLERR,"fix rheo/pressure command requires group all"); + if (igroup != 0) error->all(FLERR, "fix rheo/pressure command requires group all"); int i, nlo, nhi; int n = atom->ntypes; @@ -66,11 +64,9 @@ FixRHEOPressure::FixRHEOPressure(LAMMPS *lmp, int narg, char **arg) : if (iarg + 1 >= narg) utils::missing_cmd_args(FLERR, "fix rheo/pressure", error); if (strcmp(arg[iarg + 1], "linear") == 0) { - for (i = nlo; i <= nhi; i++) - pressure_style[i] = LINEAR; + for (i = nlo; i <= nhi; i++) pressure_style[i] = LINEAR; } else if (strcmp(arg[iarg + 1], "tait/water") == 0) { - for (i = nlo; i <= nhi; i++) - pressure_style[i] = TAITWATER; + for (i = nlo; i <= nhi; i++) pressure_style[i] = TAITWATER; } else if (strcmp(arg[iarg + 1], "tait/general") == 0) { if (iarg + 3 >= narg) utils::missing_cmd_args(FLERR, "fix rheo/pressure tait", error); @@ -94,14 +90,14 @@ FixRHEOPressure::FixRHEOPressure(LAMMPS *lmp, int narg, char **arg) : c_cubic[i] = c_cubic_one; } } else { - error->all(FLERR,"Illegal fix command, {}", arg[iarg]); + error->all(FLERR, "Illegal fix command, {}", arg[iarg]); } iarg += 2; } for (i = 1; i <= n; i++) if (pressure_style[i] == NONE) - error->all(FLERR,"Must specify pressure for atom type {} in fix/rheo/pressure", i); + error->all(FLERR, "Must specify pressure for atom type {} in fix/rheo/pressure", i); } /* ---------------------------------------------------------------------- */ @@ -170,16 +166,15 @@ void FixRHEOPressure::pre_force(int /*vflag*/) int nlocal = atom->nlocal; for (int i = 0; i < nlocal; i++) - if (mask[i] & groupbit) - pressure[i] = calc_pressure(rho[i], type[i]); + if (mask[i] & groupbit) pressure[i] = calc_pressure(rho[i], type[i]); if (comm_forward) comm->forward_comm(this); } /* ---------------------------------------------------------------------- */ -int FixRHEOPressure::pack_forward_comm(int n, int *list, double *buf, - int /*pbc_flag*/, int * /*pbc*/) +int FixRHEOPressure::pack_forward_comm(int n, int *list, double *buf, int /*pbc_flag*/, + int * /*pbc*/) { double *pressure = atom->pressure; int m = 0; @@ -197,9 +192,7 @@ void FixRHEOPressure::unpack_forward_comm(int n, int first, double *buf) double *pressure = atom->pressure; int m = 0; int last = first + n; - for (int i = first; i < last; i++) { - pressure[i] = buf[m++]; - } + for (int i = first; i < last; i++) { pressure[i] = buf[m++]; } } /* ---------------------------------------------------------------------- */ @@ -235,7 +228,8 @@ double FixRHEOPressure::calc_rho(double p, int type) if (pressure_style[type] == LINEAR) { rho = csqinv[type] * p + rho0[type]; } else if (pressure_style[type] == CUBIC) { - error->one(FLERR, "Rho calculation from pressure not yet supported for cubic pressure equation"); + error->one(FLERR, + "Rho calculation from pressure not yet supported for cubic pressure equation"); } else if (pressure_style[type] == TAITWATER) { rho = pow(7.0 * p + csq[type] * rho0[type], SEVENTH); rho *= pow(rho0[type], 6.0 * SEVENTH); diff --git a/src/RHEO/fix_rheo_thermal.cpp b/src/RHEO/fix_rheo_thermal.cpp index a7d9fc8df9..f8449ead70 100644 --- a/src/RHEO/fix_rheo_thermal.cpp +++ b/src/RHEO/fix_rheo_thermal.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -27,44 +26,45 @@ #include "compute_rheo_vshift.h" #include "domain.h" #include "error.h" -#include "fix_rheo.h" #include "fix_bond_history.h" +#include "fix_rheo.h" #include "fix_update_special_bonds.h" #include "force.h" #include "math_extra.h" #include "memory.h" #include "modify.h" -#include "neighbor.h" #include "neigh_list.h" #include "neigh_request.h" +#include "neighbor.h" #include "pair.h" #include "update.h" using namespace LAMMPS_NS; using namespace RHEO_NS; using namespace FixConst; -enum {NONE, CONSTANT}; +enum { NONE, CONSTANT }; static const char cite_rheo_oxide[] = - "@article{ApplMathModel.130.310,\n" - " title = {A hybrid smoothed-particle hydrodynamics model of oxide skins on molten aluminum},\n" - " journal = {Applied Mathematical Modelling},\n" - " volume = {130},\n" - " pages = {310-326},\n" - " year = {2024},\n" - " issn = {0307-904X},\n" - " doi = {https://doi.org/10.1016/j.apm.2024.02.027},\n" - " author = {Joel T. Clemmer and Flint Pierce and Thomas C. O'Connor and Thomas D. Nevins and Elizabeth M.C. Jones and Jeremy B. Lechman and John Tencer},\n" - "}\n\n"; + "@article{ApplMathModel.130.310,\n" + " title = {A hybrid smoothed-particle hydrodynamics model of oxide skins on molten aluminum},\n" + " journal = {Applied Mathematical Modelling},\n" + " volume = {130},\n" + " pages = {310-326},\n" + " year = {2024},\n" + " issn = {0307-904X},\n" + " doi = {https://doi.org/10.1016/j.apm.2024.02.027},\n" + " author = {Joel T. Clemmer and Flint Pierce and Thomas C. O'Connor and Thomas D. Nevins and " + "Elizabeth M.C. Jones and Jeremy B. Lechman and John Tencer},\n" + "}\n\n"; /* ---------------------------------------------------------------------- */ FixRHEOThermal::FixRHEOThermal(LAMMPS *lmp, int narg, char **arg) : - Fix(lmp, narg, arg), cv(nullptr), Tc(nullptr), kappa(nullptr), L(nullptr), cv_style(nullptr), - Tc_style(nullptr), kappa_style(nullptr), L_style(nullptr), list(nullptr), fix_rheo(nullptr), - compute_grad(nullptr), compute_vshift(nullptr), fix_update_special_bonds(nullptr) + Fix(lmp, narg, arg), cv(nullptr), Tc(nullptr), kappa(nullptr), L(nullptr), cv_style(nullptr), + Tc_style(nullptr), kappa_style(nullptr), L_style(nullptr), list(nullptr), fix_rheo(nullptr), + compute_grad(nullptr), compute_vshift(nullptr), fix_update_special_bonds(nullptr) { - if (narg < 4) error->all(FLERR,"Illegal fix command"); + if (narg < 4) error->all(FLERR, "Illegal fix command"); force_reneighbor = 1; next_reneighbor = -1; @@ -72,8 +72,7 @@ FixRHEOThermal::FixRHEOThermal(LAMMPS *lmp, int narg, char **arg) : comm_forward = 0; // Currently can only have one instance of fix rheo/thermal - if (igroup != 0) - error->all(FLERR,"fix rheo/thermal command requires group all"); + if (igroup != 0) error->all(FLERR, "fix rheo/thermal command requires group all"); int i, nlo, nhi; int n = atom->ntypes; @@ -97,13 +96,14 @@ FixRHEOThermal::FixRHEOThermal(LAMMPS *lmp, int narg, char **arg) : int iarg = 3; while (iarg < narg) { - if (strcmp(arg[iarg],"conductivity") == 0) { + if (strcmp(arg[iarg], "conductivity") == 0) { if (iarg + 2 >= narg) utils::missing_cmd_args(FLERR, "fix rheo/thermal conductivity", error); utils::bounds(FLERR, arg[iarg + 1], 1, n, nlo, nhi, error); // Conductivity arguments if (strcmp(arg[iarg + 2], "constant") == 0) { - if (iarg + 3 >= narg) utils::missing_cmd_args(FLERR, "fix rheo/thermal conductivity constant", error); + if (iarg + 3 >= narg) + utils::missing_cmd_args(FLERR, "fix rheo/thermal conductivity constant", error); double kappa_one = utils::numeric(FLERR, arg[iarg + 3], false, lmp); if (kappa_one < 0.0) error->all(FLERR, "The conductivity must be positive"); @@ -114,7 +114,7 @@ FixRHEOThermal::FixRHEOThermal(LAMMPS *lmp, int narg, char **arg) : kappa[i] = kappa_one; } } else { - error->all(FLERR,"Illegal fix command, {}", arg[iarg + 2]); + error->all(FLERR, "Illegal fix command, {}", arg[iarg + 2]); } iarg += 2; @@ -124,7 +124,8 @@ FixRHEOThermal::FixRHEOThermal(LAMMPS *lmp, int narg, char **arg) : // Cv arguments if (strcmp(arg[iarg + 2], "constant") == 0) { - if (iarg + 3 >= narg) utils::missing_cmd_args(FLERR, "fix rheo/thermal specific/heat constant", error); + if (iarg + 3 >= narg) + utils::missing_cmd_args(FLERR, "fix rheo/thermal specific/heat constant", error); double cv_one = utils::numeric(FLERR, arg[iarg + 3], false, lmp); if (cv_one < 0.0) error->all(FLERR, "The specific heat must be positive"); @@ -136,7 +137,7 @@ FixRHEOThermal::FixRHEOThermal(LAMMPS *lmp, int narg, char **arg) : } } else { - error->all(FLERR,"Illegal fix command, {}", arg[iarg + 2]); + error->all(FLERR, "Illegal fix command, {}", arg[iarg + 2]); } iarg += 2; @@ -146,7 +147,8 @@ FixRHEOThermal::FixRHEOThermal(LAMMPS *lmp, int narg, char **arg) : // T freeze arguments if (strcmp(arg[iarg + 2], "constant") == 0) { - if (iarg + 3 >= narg) utils::missing_cmd_args(FLERR, "fix rheo/thermal Tfreeze constant", error); + if (iarg + 3 >= narg) + utils::missing_cmd_args(FLERR, "fix rheo/thermal Tfreeze constant", error); double Tc_one = utils::numeric(FLERR, arg[iarg + 3], false, lmp); iarg += 2; @@ -167,7 +169,8 @@ FixRHEOThermal::FixRHEOThermal(LAMMPS *lmp, int narg, char **arg) : // Cv arguments if (strcmp(arg[iarg + 2], "constant") == 0) { - if (iarg + 3 >= narg) utils::missing_cmd_args(FLERR, "fix rheo/thermal latent/heat constant", error); + if (iarg + 3 >= narg) + utils::missing_cmd_args(FLERR, "fix rheo/thermal latent/heat constant", error); double L_one = utils::numeric(FLERR, arg[iarg + 3], false, lmp); if (L_one < 0.0) error->all(FLERR, "The latent heat must be positive"); @@ -179,7 +182,7 @@ FixRHEOThermal::FixRHEOThermal(LAMMPS *lmp, int narg, char **arg) : } } else { - error->all(FLERR,"Illegal fix command, {}", arg[iarg + 2]); + error->all(FLERR, "Illegal fix command, {}", arg[iarg + 2]); } iarg += 2; @@ -195,18 +198,20 @@ FixRHEOThermal::FixRHEOThermal(LAMMPS *lmp, int narg, char **arg) : cutsq_bond = cut_bond * cut_bond; iarg += 3; } else { - error->all(FLERR,"Unknown fix rheo/thermal keyword: {}", arg[iarg]); + error->all(FLERR, "Unknown fix rheo/thermal keyword: {}", arg[iarg]); } } - for (i = 1; i <= n; i++) { if (cv_style[i] == NONE) error->all(FLERR, "Must specify specific/heat for atom type {} in fix/rheo/thermal", i); if (kappa_style[i] == NONE) error->all(FLERR, "Must specify conductivity for atom type {} in fix/rheo/thermal", i); if (Tc_style[i] == NONE && L_style[i] != NONE) - error->all(FLERR, "Must specify critical temperature for atom type {} to use latent heat in fix rheo/thermal", i); + error->all(FLERR, + "Must specify critical temperature for atom type {} to use latent heat in fix " + "rheo/thermal", + i); } if (lmp->citeme) lmp->citeme->add(cite_rheo_oxide); @@ -253,11 +258,9 @@ void FixRHEOThermal::init() fix_rheo = dynamic_cast(fixes[0]); cut_kernel = fix_rheo->cut; - if (cut_bond > cut_kernel) - error->all(FLERR, "Bonding length exceeds kernel cutoff"); + if (cut_bond > cut_kernel) error->all(FLERR, "Bonding length exceeds kernel cutoff"); - if (!fix_rheo->thermal_flag) - error->all(FLERR, "Need to define thermal setting in fix rheo"); + if (!fix_rheo->thermal_flag) error->all(FLERR, "Need to define thermal setting in fix rheo"); compute_grad = fix_rheo->compute_grad; compute_vshift = fix_rheo->compute_vshift; @@ -274,19 +277,25 @@ void FixRHEOThermal::init() error->all(FLERR, "fix rheo/thermal command requires atom property conductivity"); if (cut_bond > 0.0) { - if (!force->bond) error->all(FLERR, "Must define a bond style to use reactive bond generation with fix rheo/thermal"); - if (!atom->avec->bonds_allow) error->all(FLERR, "Reactive bond generation in fix rheo/thermal requires atom bonds"); + if (!force->bond) + error->all(FLERR, + "Must define a bond style to use reactive bond generation with fix rheo/thermal"); + if (!atom->avec->bonds_allow) + error->all(FLERR, "Reactive bond generation in fix rheo/thermal requires atom bonds"); // all special weights must be 1.0 (no special neighbors) or there must be an instance of fix update/special/bonds - if (force->special_lj[0] != 1.0 || force->special_lj[1] != 1.0 || force->special_lj[2] != 1.0 || force->special_lj[3] != 1.0) { + if (force->special_lj[0] != 1.0 || force->special_lj[1] != 1.0 || force->special_lj[2] != 1.0 || + force->special_lj[3] != 1.0) { auto fixes = modify->get_fix_by_style("UPDATE_SPECIAL_BONDS"); - if (fixes.size() == 0) error->all(FLERR, "Without fix update/special/bonds, reactive bond generation in fix rheo/thermal requires special weights of 1.0"); + if (fixes.size() == 0) + error->all(FLERR, + "Without fix update/special/bonds, reactive bond generation in fix rheo/thermal " + "requires special weights of 1.0"); fix_update_special_bonds = dynamic_cast(fixes[0]); } // must have newton off so both processors will search nlist to build bonds - if (force->newton_pair) - error->all(FLERR, "Need Newton off for reactive bond generation"); + if (force->newton_pair) error->all(FLERR, "Need Newton off for reactive bond generation"); // need a half neighbor list, built only when particles freeze auto req = neighbor->add_request(this, NeighConst::REQ_OCCASIONAL); @@ -334,13 +343,11 @@ void FixRHEOThermal::initial_integrate(int /*vflag*/) int nlocal = atom->nlocal; int dim = domain->dimension; - if (igroup == atom->firstgroup) - nlocal = atom->nfirst; + if (igroup == atom->firstgroup) nlocal = atom->nfirst; for (i = 0; i < nlocal; i++) { if (status[i] & STATUS_NO_SHIFT) continue; - for (a = 0; a < dim; a++) - energy[i] += dt * vshift[i][a] * grade[i][a]; + for (a = 0; a < dim; a++) energy[i] += dt * vshift[i][a] * grade[i][a]; } } @@ -365,16 +372,16 @@ void FixRHEOThermal::post_integrate() if (status[i] & STATUS_NO_INTEGRATION) continue; itype = type[i]; - cvi = calc_cv(i, itype); + cvi = calc_cv(itype); energy[i] += dth * heatflow[i]; temperature[i] = energy[i] / cvi; if (Tc_style[itype] != NONE) { Ti = temperature[i]; - Tci = calc_Tc(i, itype); + Tci = calc_Tc(itype); if (L_style[itype] != NONE) { - Li = calc_L(i, itype); + Li = calc_L(itype); if (Ti > Tci) Ti = MAX(Tci, (energy[i] - Li) / cvi); temperature[i] = Ti; } @@ -448,8 +455,7 @@ void FixRHEOThermal::post_neighbor() for (i = 0; i < nall; i++) { itype = type[i]; - if (kappa_style[itype] == CONSTANT) - conductivity[i] = kappa[itype]; + if (kappa_style[itype] == CONSTANT) conductivity[i] = kappa[itype]; } } @@ -470,15 +476,15 @@ void FixRHEOThermal::pre_force(int /*vflag*/) // Calculate temperature for (int i = 0; i < nall; i++) { int itype = type[i]; - cvi = calc_cv(i, itype); + cvi = calc_cv(itype); temperature[i] = energy[i] / cvi; if (Tc_style[itype] != NONE) { Ti = temperature[i]; - Tci = calc_Tc(i, itype); + Tci = calc_Tc(itype); if (L_style[itype] != NONE) { - Li = calc_L(i, itype); + Li = calc_L(itype); if (Ti > Tci) Ti = MAX(Tci, (energy[i] - Li) / cvi); temperature[i] = Ti; } @@ -539,14 +545,14 @@ void FixRHEOThermal::break_bonds() nmax = num_bond[i] - 1; if (m == nmax) { if (n_histories > 0) - for (auto &ihistory: histories) + for (auto &ihistory : histories) dynamic_cast(ihistory)->delete_history(i, m); } else { bond_type[i][m] = bond_type[i][nmax]; bond_atom[i][m] = bond_atom[i][nmax]; if (n_histories > 0) { - for (auto &ihistory: histories) { - auto fix_bond_history = dynamic_cast (ihistory); + for (auto &ihistory : histories) { + auto fix_bond_history = dynamic_cast(ihistory); fix_bond_history->shift_history(i, m, nmax); fix_bond_history->delete_history(i, nmax); } @@ -559,9 +565,7 @@ void FixRHEOThermal::break_bonds() // only update for atom with lower tag if (fix_update_special_bonds) { if ((i < nlocal) && (j < nlocal) && melti && meltj) { - if (tag[i] < tag[j]) { - fix_update_special_bonds->add_broken_bond(i, j); - } + if (tag[i] < tag[j]) { fix_update_special_bonds->add_broken_bond(i, j); } } else { fix_update_special_bonds->add_broken_bond(i, j); } @@ -592,8 +596,8 @@ void FixRHEOThermal::break_bonds() bond_type[i][m] = bond_type[i][nmax]; bond_atom[i][m] = bond_atom[i][nmax]; if (n_histories > 0) - for (auto &ihistory: histories) { - auto fix_bond_history = dynamic_cast (ihistory); + for (auto &ihistory : histories) { + auto fix_bond_history = dynamic_cast(ihistory); fix_bond_history->shift_history(i, m, nmax); fix_bond_history->delete_history(i, nmax); } @@ -611,8 +615,8 @@ void FixRHEOThermal::break_bonds() bond_type[j][m] = bond_type[j][nmax]; bond_atom[j][m] = bond_atom[j][nmax]; if (n_histories > 0) - for (auto &ihistory: histories) { - auto fix_bond_history = dynamic_cast (ihistory); + for (auto &ihistory : histories) { + auto fix_bond_history = dynamic_cast(ihistory); fix_bond_history->shift_history(j, m, nmax); fix_bond_history->delete_history(j, nmax); } @@ -691,7 +695,7 @@ void FixRHEOThermal::create_bonds() // If newton bond off, add to both, otherwise add to whichever has a smaller tag if ((i < nlocal) && (!newton_bond || (tag[i] < tag[j]))) { if (num_bond[i] == atom->bond_per_atom) - error->one(FLERR,"New bond exceeded bonds per atom in fix rheo/thermal"); + error->one(FLERR, "New bond exceeded bonds per atom in fix rheo/thermal"); bond_type[i][num_bond[i]] = btype; bond_atom[i][num_bond[i]] = tag[j]; num_bond[i]++; @@ -699,7 +703,7 @@ void FixRHEOThermal::create_bonds() if ((j < nlocal) && (!newton_bond || (tag[j] < tag[i]))) { if (num_bond[j] == atom->bond_per_atom) - error->one(FLERR,"New bond exceeded bonds per atom in fix rheo/thermal"); + error->one(FLERR, "New bond exceeded bonds per atom in fix rheo/thermal"); bond_type[j][num_bond[j]] = btype; bond_atom[j][num_bond[j]] = tag[i]; num_bond[j]++; @@ -712,41 +716,35 @@ void FixRHEOThermal::create_bonds() /* ---------------------------------------------------------------------- */ -double FixRHEOThermal::calc_cv(int i, int itype) +double FixRHEOThermal::calc_cv(int itype) { - if (cv_style[itype] == CONSTANT) { - return cv[itype]; - } + if (cv_style[itype] == CONSTANT) { return cv[itype]; } return 0.0; } /* ---------------------------------------------------------------------- */ -double FixRHEOThermal::calc_Tc(int i, int itype) +double FixRHEOThermal::calc_Tc(int itype) { - if (Tc_style[itype] == CONSTANT) { - return Tc[itype]; - } + if (Tc_style[itype] == CONSTANT) { return Tc[itype]; } return 0.0; } /* ---------------------------------------------------------------------- */ -double FixRHEOThermal::calc_L(int i, int itype) +double FixRHEOThermal::calc_L(int itype) { - if (L_style[itype] == CONSTANT) { - return L[itype]; - } + if (L_style[itype] == CONSTANT) { return L[itype]; } return 0.0; } /* ---------------------------------------------------------------------- */ -int FixRHEOThermal::pack_forward_comm(int n, int *list, double *buf, - int /*pbc_flag*/, int * /*pbc*/) +int FixRHEOThermal::pack_forward_comm(int n, int *list, double *buf, int /*pbc_flag*/, + int * /*pbc*/) { int *status = atom->rheo_status; double **x = atom->x; diff --git a/src/RHEO/fix_rheo_thermal.h b/src/RHEO/fix_rheo_thermal.h index 264bbdbce3..a957d59fc8 100644 --- a/src/RHEO/fix_rheo_thermal.h +++ b/src/RHEO/fix_rheo_thermal.h @@ -42,9 +42,9 @@ class FixRHEOThermal : public Fix { int pack_forward_comm(int, int *, double *, int, int *) override; void unpack_forward_comm(int, int, double *) override; void reset_dt() override; - double calc_cv(int, int); - double calc_Tc(int, int); - double calc_L(int, int); + double calc_cv(int); + double calc_Tc(int); + double calc_L(int); private: double *cv, *Tc, *kappa, *L; diff --git a/src/RHEO/fix_rheo_viscosity.cpp b/src/RHEO/fix_rheo_viscosity.cpp index 5f7a1208c5..88a4929ed8 100644 --- a/src/RHEO/fix_rheo_viscosity.cpp +++ b/src/RHEO/fix_rheo_viscosity.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -33,13 +32,13 @@ using namespace LAMMPS_NS; using namespace FixConst; -enum {NONE, CONSTANT, POWER}; +enum { NONE, CONSTANT, POWER }; /* ---------------------------------------------------------------------- */ FixRHEOViscosity::FixRHEOViscosity(LAMMPS *lmp, int narg, char **arg) : - Fix(lmp, narg, arg), eta(nullptr), npow(nullptr), K(nullptr), gd0(nullptr), tau0(nullptr), - viscosity_style(nullptr), fix_rheo(nullptr), compute_grad(nullptr) + Fix(lmp, narg, arg), eta(nullptr), npow(nullptr), K(nullptr), gd0(nullptr), tau0(nullptr), + viscosity_style(nullptr), fix_rheo(nullptr), compute_grad(nullptr) { if (narg < 4) error->all(FLERR, "Illegal fix command"); @@ -48,8 +47,7 @@ FixRHEOViscosity::FixRHEOViscosity(LAMMPS *lmp, int narg, char **arg) : evolve_flag = 0; // Currently can only have one instance of fix rheo/viscosity - if (igroup != 0) - error->all(FLERR,"fix rheo/viscosity command requires group all"); + if (igroup != 0) error->all(FLERR, "fix rheo/viscosity command requires group all"); int i, nlo, nhi; int n = atom->ntypes; @@ -107,7 +105,7 @@ FixRHEOViscosity::FixRHEOViscosity(LAMMPS *lmp, int narg, char **arg) : for (i = 1; i <= n; i++) if (viscosity_style[i] == NONE) - error->all(FLERR,"Must specify viscosity for atom type {} in fix/rheo/viscosity", i); + error->all(FLERR, "Must specify viscosity for atom type {} in fix/rheo/viscosity", i); } /* ---------------------------------------------------------------------- */ @@ -172,8 +170,7 @@ void FixRHEOViscosity::post_neighbor() for (i = 0; i < nall; i++) { itype = type[i]; - if (viscosity_style[itype]) - viscosity[i] = eta[itype]; + if (viscosity_style[itype]) viscosity[i] = eta[itype]; } } @@ -195,7 +192,6 @@ void FixRHEOViscosity::pre_force(int /*vflag*/) int nlocal = atom->nlocal; int dim = domain->dimension; - for (i = 0; i < nlocal; i++) { itype = type[i]; if (viscosity_style[itype] == POWER) { @@ -222,8 +218,8 @@ void FixRHEOViscosity::pre_force(int /*vflag*/) /* ---------------------------------------------------------------------- */ -int FixRHEOViscosity::pack_forward_comm(int n, int *list, double *buf, - int /*pbc_flag*/, int * /*pbc*/) +int FixRHEOViscosity::pack_forward_comm(int n, int *list, double *buf, int /*pbc_flag*/, + int * /*pbc*/) { double *viscosity = atom->viscosity; int m = 0; @@ -241,7 +237,5 @@ void FixRHEOViscosity::unpack_forward_comm(int n, int first, double *buf) double *viscosity = atom->viscosity; int m = 0; int last = first + n; - for (int i = first; i < last; i++) { - viscosity[i] = buf[m++]; - } + for (int i = first; i < last; i++) { viscosity[i] = buf[m++]; } } diff --git a/src/RHEO/pair_rheo.cpp b/src/RHEO/pair_rheo.cpp index 8feac7ddcd..aa0c685aaa 100644 --- a/src/RHEO/pair_rheo.cpp +++ b/src/RHEO/pair_rheo.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -21,9 +20,9 @@ #include "atom.h" #include "comm.h" -#include "compute_rheo_kernel.h" #include "compute_rheo_grad.h" #include "compute_rheo_interface.h" +#include "compute_rheo_kernel.h" #include "domain.h" #include "error.h" #include "fix_rheo.h" @@ -32,8 +31,8 @@ #include "math_extra.h" #include "memory.h" #include "modify.h" -#include "neighbor.h" #include "neigh_list.h" +#include "neighbor.h" #include "utils.h" #include @@ -47,9 +46,8 @@ static constexpr double EPSILON = 1e-2; /* ---------------------------------------------------------------------- */ PairRHEO::PairRHEO(LAMMPS *lmp) : - Pair(lmp), csq(nullptr), rho0(nullptr), cs(nullptr), compute_kernel(nullptr), - compute_grad(nullptr), compute_interface(nullptr), fix_rheo(nullptr), - fix_pressure(nullptr) + Pair(lmp), csq(nullptr), rho0(nullptr), cs(nullptr), compute_kernel(nullptr), + compute_grad(nullptr), compute_interface(nullptr), fix_rheo(nullptr), fix_pressure(nullptr) { restartinfo = 0; single_enable = 0; @@ -82,7 +80,8 @@ void PairRHEO::compute(int eflag, int vflag) int pair_force_flag, pair_rho_flag, pair_avisc_flag; int fluidi, fluidj; double xtmp, ytmp, ztmp, wp, Ti, Tj, dT, csq_ave, cs_ave; - double rhoi, rhoj, rho0i, rho0j, voli, volj, Pi, Pj, etai, etaj, kappai, kappaj, eta_ave, kappa_ave, dT_prefactor; + double rhoi, rhoj, rho0i, rho0j, voli, volj, Pi, Pj, etai, etaj, kappai, kappaj, eta_ave, + kappa_ave, dT_prefactor; double mu, q, fp_prefactor, drho_damp, fmag, psi_ij, Fij; double *dWij, *dWji; double dx[3], du[3], dv[3], fv[3], dfp[3], fsolid[3], ft[3], vi[3], vj[3]; @@ -150,8 +149,10 @@ void PairRHEO::compute(int eflag, int vflag) itype = type[i]; jlist = firstneigh[i]; jnum = numneigh[i]; - if (rmass) imass = rmass[i]; - else imass = mass[itype]; + if (rmass) + imass = rmass[i]; + else + imass = mass[itype]; etai = viscosity[i]; fluidi = !(status[i] & PHASECHECK); if (thermal_flag) { @@ -173,8 +174,10 @@ void PairRHEO::compute(int eflag, int vflag) r = sqrt(rsq); rinv = 1 / r; - if (rmass) jmass = rmass[i]; - else jmass = mass[jtype]; + if (rmass) + jmass = rmass[i]; + else + jmass = mass[jtype]; etaj = viscosity[j]; fluidj = !(status[j] & PHASECHECK); if (thermal_flag) { @@ -217,7 +220,7 @@ void PairRHEO::compute(int eflag, int vflag) if (interface_flag) { if (fluidi && (!fluidj)) { compute_interface->correct_v(vj, vi, j, i); - rhoj = compute_interface->correct_rho(j, i); + rhoj = compute_interface->correct_rho(j); Pj = fix_pressure->calc_pressure(rhoj, jtype); if ((chi[j] > 0.9) && (r < (cutk * 0.5))) @@ -225,7 +228,7 @@ void PairRHEO::compute(int eflag, int vflag) } else if ((!fluidi) && fluidj) { compute_interface->correct_v(vi, vj, i, j); - rhoi = compute_interface->correct_rho(i, j); + rhoi = compute_interface->correct_rho(i); Pi = fix_pressure->calc_pressure(rhoi, itype); if (chi[i] > 0.9 && r < (cutk * 0.5)) @@ -251,7 +254,8 @@ void PairRHEO::compute(int eflag, int vflag) } else { kappa_ave = 0.5 * (kappai + kappaj); } - dT_prefactor = 2.0 * kappa_ave * (Ti - Tj) * rinv * rinv * voli * volj * 2.0 / (rhoi + rhoj); + dT_prefactor = + 2.0 * kappa_ave * (Ti - Tj) * rinv * rinv * voli * volj * 2.0 / (rhoi + rhoj); dT = dot3(dx, dWij); heatflow[i] += dT * dT_prefactor; @@ -295,8 +299,7 @@ void PairRHEO::compute(int eflag, int vflag) // Now compute viscous eta*Lap[v] terms for (a = 0; a < dim; a++) { fv[a] = 0.0; - for (b = 0; b < dim; b++) - fv[a] += dv[a] * dx[b] * dWij[b]; + for (b = 0; b < dim; b++) fv[a] += dv[a] * dx[b] * dWij[b]; fv[a] *= 2.0 * eta_ave * voli * volj * rinv * rinv; } @@ -309,13 +312,13 @@ void PairRHEO::compute(int eflag, int vflag) // Note the virial's definition is hazy, e.g. viscous contributions will depend on rotation if (evflag) - ev_tally_xyz(i, j, nlocal, newton_pair, 0.0, 0.0, ft[0], ft[1], ft[2], dx[0], dx[1], dx[2]); + ev_tally_xyz(i, j, nlocal, newton_pair, 0.0, 0.0, ft[0], ft[1], ft[2], dx[0], dx[1], + dx[2]); if (newton_pair || j < nlocal) { - for (a = 0; a < dim; a ++) { + for (a = 0; a < dim; a++) { fv[a] = 0.0; - for (b = 0; b < dim; b++) - fv[a] += (vi[a] - vj[a]) * dx[b] * dWji[b]; + for (b = 0; b < dim; b++) fv[a] += (vi[a] - vj[a]) * dx[b] * dWji[b]; fv[a] *= -2.0 * eta_ave * voli * volj * rinv * rinv; // flip sign here b/c -= at accummulator } @@ -329,7 +332,8 @@ void PairRHEO::compute(int eflag, int vflag) f[j][2] -= ft[2]; if (evflag) - ev_tally_xyz(i, j, nlocal, newton_pair, 0.0, 0.0, ft[0], ft[1], ft[2], -dx[0], -dx[1], -dx[2]); + ev_tally_xyz(i, j, nlocal, newton_pair, 0.0, 0.0, ft[0], ft[1], ft[2], -dx[0], -dx[1], + -dx[2]); } if (compute_interface) { @@ -352,8 +356,7 @@ void PairRHEO::compute(int eflag, int vflag) if (laplacian_order >= 1) { psi_ij = rhoj - rhoi; Fij = -rinv * rinv * dot3(dx, dWij); - for (a = 0; a < dim; a++) - psi_ij += 0.5 * (gradr[i][a] + gradr[j][a]) * dx[a]; + for (a = 0; a < dim; a++) psi_ij += 0.5 * (gradr[i][a] + gradr[j][a]) * dx[a]; drho[i] += 2 * rho_damp * psi_ij * Fij * volj; } else { drho_damp = 2 * rho_damp * ((rhoj - rho0[jtype]) - (rhoi - rho0[itype])) * rinv * wp; @@ -393,8 +396,7 @@ void PairRHEO::allocate() memory->create(setflag, n + 1, n + 1, "pair:setflag"); for (int i = 1; i <= n; i++) - for (int j = i; j <= n; j++) - setflag[i][j] = 0; + for (int j = i; j <= n; j++) setflag[i][j] = 0; memory->create(cutsq, n + 1, n + 1, "pair:cutsq"); } @@ -423,7 +425,8 @@ void PairRHEO::settings(int narg, char **arg) iarg++; } else if (strcmp(arg[iarg], "harmonic/means") == 0) { harmonic_means_flag = 1; - } else error->all(FLERR, "Illegal pair_style command, {}", arg[iarg]); + } else + error->all(FLERR, "Illegal pair_style command, {}", arg[iarg]); iarg++; } } @@ -434,10 +437,8 @@ void PairRHEO::settings(int narg, char **arg) void PairRHEO::coeff(int narg, char **arg) { - if (narg != 2) - error->all(FLERR, "Incorrect number of args for pair_style rheo coefficients"); - if (!allocated) - allocate(); + if (narg != 2) error->all(FLERR, "Incorrect number of args for pair_style rheo coefficients"); + if (!allocated) allocate(); int ilo, ihi, jlo, jhi; utils::bounds(FLERR, arg[0], 1, atom->ntypes, ilo, ihi, error); @@ -451,8 +452,7 @@ void PairRHEO::coeff(int narg, char **arg) } } - if (count == 0) - error->all(FLERR, "Incorrect args for pair rheo coefficients"); + if (count == 0) error->all(FLERR, "Incorrect args for pair rheo coefficients"); } /* ---------------------------------------------------------------------- @@ -481,7 +481,8 @@ void PairRHEO::setup() rho0 = fix_rheo->rho0; if (cutk != fix_rheo->cut) - error->all(FLERR, "Pair rheo cutoff {} does not agree with fix rheo cutoff {}", cutk, fix_rheo->cut); + error->all(FLERR, "Pair rheo cutoff {} does not agree with fix rheo cutoff {}", cutk, + fix_rheo->cut); cutksq = cutk * cutk; cutkinv = 1.0 / cutk; @@ -490,11 +491,9 @@ void PairRHEO::setup() int n = atom->ntypes; memory->create(cs, n + 1, "rheo:cs"); - for (int i = 1; i <= n; i++) - cs[i] = sqrt(csq[i]); + for (int i = 1; i <= n; i++) cs[i] = sqrt(csq[i]); - if (comm->ghost_velocity == 0) - error->all(FLERR, "Pair RHEO requires ghost atoms store velocity"); + if (comm->ghost_velocity == 0) error->all(FLERR, "Pair RHEO requires ghost atoms store velocity"); if (laplacian_order == -1) { if (fix_rheo->kernel_style == RK2) @@ -512,8 +511,7 @@ void PairRHEO::setup() double PairRHEO::init_one(int i, int j) { - if (setflag[i][j] == 0) - error->all(FLERR, "All pair rheo coeffs are not set"); + if (setflag[i][j] == 0) error->all(FLERR, "All pair rheo coeffs are not set"); return cutk; } diff --git a/src/RHEO/pair_rheo.h b/src/RHEO/pair_rheo.h index eba3a70eea..444fcc2cb4 100644 --- a/src/RHEO/pair_rheo.h +++ b/src/RHEO/pair_rheo.h @@ -37,7 +37,7 @@ class PairRHEO : public Pair { void unpack_reverse_comm(int, int *, double *) override; protected: - double cutk, *csq, *rho0; // From fix RHEO + double cutk, *csq, *rho0; // From fix RHEO double *cs, cutksq, cutkinv, cutkinv3, av, rho_damp; int laplacian_order; diff --git a/src/RHEO/pair_rheo_solid.cpp b/src/RHEO/pair_rheo_solid.cpp index 070cabaf86..6f6f7949ae 100644 --- a/src/RHEO/pair_rheo_solid.cpp +++ b/src/RHEO/pair_rheo_solid.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -221,15 +220,13 @@ void PairRHEOSolid::coeff(int narg, char **arg) void PairRHEOSolid::init_style() { if (comm->ghost_velocity == 0) - error->all(FLERR,"Pair rheo/solid requires ghost atoms store velocity"); + error->all(FLERR, "Pair rheo/solid requires ghost atoms store velocity"); - if (!atom->rheo_status_flag) - error->all(FLERR,"Pair rheo/solid requires atom_style rheo"); + if (!atom->rheo_status_flag) error->all(FLERR, "Pair rheo/solid requires atom_style rheo"); neighbor->add_request(this); } - /* ---------------------------------------------------------------------- init for one type pair i,j and corresponding j,i ------------------------------------------------------------------------- */ From 0e1863d9bb01c7742b700878d04e16ead115a7d2 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 18 Aug 2024 14:55:24 -0400 Subject: [PATCH 364/499] correct forward declaration --- src/COLVARS/fix_colvars.h | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/COLVARS/fix_colvars.h b/src/COLVARS/fix_colvars.h index c2f8802957..01c5b0e48c 100644 --- a/src/COLVARS/fix_colvars.h +++ b/src/COLVARS/fix_colvars.h @@ -38,7 +38,7 @@ FixStyle(colvars,FixColvars); // Forward declarations namespace IntHash_NS { -class inthash_t; +struct inthash_t; } class colvarproxy_lammps; From e5876b3b36789e2f455ac60f36804fd8746acd34 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 18 Aug 2024 14:55:46 -0400 Subject: [PATCH 365/499] convert to c++ style declarations --- src/COLVARS/inthash.h | 20 ++++++++++---------- 1 file changed, 10 insertions(+), 10 deletions(-) diff --git a/src/COLVARS/inthash.h b/src/COLVARS/inthash.h index 6427f0acd9..b0548d2b30 100644 --- a/src/COLVARS/inthash.h +++ b/src/COLVARS/inthash.h @@ -5,21 +5,21 @@ namespace IntHash_NS { /* re-usable integer hash table code. */ + /** hash table node data structure */ + struct inthash_node_t { + int data; /* data in hash node */ + int key; /* key for hash lookup */ + inthash_node_t *next; /* next node in hash chain */ + }; + /** hash table top level data structure */ - typedef struct inthash_t { - struct inthash_node_t **bucket; /* array of hash nodes */ + struct inthash_t { + inthash_node_t **bucket; /* array of hash nodes */ int size; /* size of the array */ int entries; /* number of entries in table */ int downshift; /* shift cound, used in hash function */ int mask; /* used to select bits for hashing */ - } inthash_t; - - /** hash table node data structure */ - typedef struct inthash_node_t { - int data; /* data in hash node */ - int key; /* key for hash lookup */ - struct inthash_node_t *next; /* next node in hash chain */ - } inthash_node_t; + }; #define HASH_FAIL -1 #define HASH_LIMIT 0.5 From 216be2e96f5adeca6f429036360906314c4c82ea Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Sun, 18 Aug 2024 13:20:00 -0600 Subject: [PATCH 366/499] docs: complete howto review --- doc/src/Howto_bioFF.rst | 2 +- doc/src/Howto_diffusion.rst | 8 ++++---- doc/src/Howto_kappa.rst | 16 +++++++++------- doc/src/Howto_structured_data.rst | 10 ++++++++-- doc/src/Howto_viscosity.rst | 24 +++++++++++++----------- 5 files changed, 35 insertions(+), 25 deletions(-) diff --git a/doc/src/Howto_bioFF.rst b/doc/src/Howto_bioFF.rst index 7418a43861..5aa151d5e7 100644 --- a/doc/src/Howto_bioFF.rst +++ b/doc/src/Howto_bioFF.rst @@ -73,7 +73,7 @@ with additional switching or shifting functions that ramp the energy and/or force smoothly to zero between an inner :math:`(a)` and outer :math:`(b)` cutoff. The older styles with *charmm* (not *charmmfsw* or *charmmfsh*\ ) in their name compute the LJ and Coulombic interactions -with an energy switching function (esw) S(r) which ramps the energy +with an energy switching function (esw) :math:`S(r)` which ramps the energy smoothly to zero between the inner and outer cutoff. This can cause irregularities in pairwise forces (due to the discontinuous second derivative of energy at the boundaries of the switching region), which diff --git a/doc/src/Howto_diffusion.rst b/doc/src/Howto_diffusion.rst index 5ee40d2cd3..f4af73ff4c 100644 --- a/doc/src/Howto_diffusion.rst +++ b/doc/src/Howto_diffusion.rst @@ -1,8 +1,8 @@ Calculate diffusion coefficients ================================ -The diffusion coefficient D of a material can be measured in at least -2 ways using various options in LAMMPS. See the examples/DIFFUSE +The diffusion coefficient :math:`D` of a material can be measured in at least +2 ways using various options in LAMMPS. See the ``examples/DIFFUSE`` directory for scripts that implement the 2 methods discussed here for a simple Lennard-Jones fluid model. @@ -12,7 +12,7 @@ of the MSD versus time is proportional to the diffusion coefficient. The instantaneous MSD values can be accumulated in a vector via the :doc:`fix vector ` command, and a line fit to the vector to compute its slope via the :doc:`variable slope ` function, and -thus extract D. +thus extract :math:`D`. The second method is to measure the velocity auto-correlation function (VACF) of the system, via the :doc:`compute vacf ` @@ -20,4 +20,4 @@ command. The time-integral of the VACF is proportional to the diffusion coefficient. The instantaneous VACF values can be accumulated in a vector via the :doc:`fix vector ` command, and time integrated via the :doc:`variable trap ` function, -and thus extract D. +and thus extract :math:`D`. diff --git a/doc/src/Howto_kappa.rst b/doc/src/Howto_kappa.rst index ca9a418d5e..d4dc5e92a8 100644 --- a/doc/src/Howto_kappa.rst +++ b/doc/src/Howto_kappa.rst @@ -1,20 +1,22 @@ Calculate thermal conductivity ============================== -The thermal conductivity kappa of a material can be measured in at -least 4 ways using various options in LAMMPS. See the examples/KAPPA +The thermal conductivity :math:`\kappa` of a material can be measured in at +least 4 ways using various options in LAMMPS. See the ``examples/KAPPA`` directory for scripts that implement the 4 methods discussed here for a simple Lennard-Jones fluid model. Also, see the :doc:`Howto viscosity ` page for an analogous discussion for viscosity. -The thermal conductivity tensor kappa is a measure of the propensity +The thermal conductivity tensor :math:`\mathbf{\kappa}` is a measure of the propensity of a material to transmit heat energy in a diffusive manner as given by Fourier's law -J = -kappa grad(T) +.. math:: -where J is the heat flux in units of energy per area per time and -grad(T) is the spatial gradient of temperature. The thermal + J = -\kappa \cdot \text{grad}(T) + +where :math:`J` is the heat flux in units of energy per area per time and +:math:`\text{grad}(T)` is the spatial gradient of temperature. The thermal conductivity thus has units of energy per distance per time per degree K and is often approximated as an isotropic quantity, i.e. as a scalar. @@ -49,7 +51,7 @@ details. The fourth method is based on the Green-Kubo (GK) formula which relates the ensemble average of the auto-correlation of the heat flux -to kappa. The heat flux can be calculated from the fluctuations of +to :math:`\kappa`. The heat flux can be calculated from the fluctuations of per-atom potential and kinetic energies and per-atom stress tensor in a steady-state equilibrated simulation. This is in contrast to the two preceding non-equilibrium methods, where energy flows continuously diff --git a/doc/src/Howto_structured_data.rst b/doc/src/Howto_structured_data.rst index 8b9c3dbc80..03f20e471a 100644 --- a/doc/src/Howto_structured_data.rst +++ b/doc/src/Howto_structured_data.rst @@ -341,7 +341,12 @@ data files and obtain a list of dictionaries. .. code-block:: - [{'timestep': 0, 'pe': -6.773368053259247, 'ke': 4.498875000000003}, {'timestep': 50, 'pe': -4.80824944183232, 'ke': 2.5257981827119798}, {'timestep': 100, 'pe': -4.787560887558151, 'ke': 2.5062598821985103}, {'timestep': 150, 'pe': -4.747103368600548, 'ke': 2.46609592554545}, {'timestep': 200, 'pe': -4.750905285854413, 'ke': 2.4701136792591694}, {'timestep': 250, 'pe': -4.777432735632181, 'ke': 2.4962152903997175}] + [{'timestep': 0, 'pe': -6.773368053259247, 'ke': 4.498875000000003}, + {'timestep': 50, 'pe': -4.80824944183232, 'ke': 2.5257981827119798}, + {'timestep': 100, 'pe': -4.787560887558151, 'ke': 2.5062598821985103}, + {'timestep': 150, 'pe': -4.747103368600548, 'ke': 2.46609592554545}, + {'timestep': 200, 'pe': -4.750905285854413, 'ke': 2.4701136792591694}, + {'timestep': 250, 'pe': -4.777432735632181, 'ke': 2.4962152903997175}] Line Delimited JSON (LD-JSON) ----------------------------- @@ -352,7 +357,8 @@ Each line represents one JSON object. .. code-block:: LAMMPS - fix extra all print 50 """{"timestep": $(step), "pe": $(pe), "ke": $(ke)}""" title "" file output.json screen no + fix extra all print 50 """{"timestep": $(step), "pe": $(pe), "ke": $(ke)}""" & + title "" file output.json screen no .. code-block:: json :caption: output.json diff --git a/doc/src/Howto_viscosity.rst b/doc/src/Howto_viscosity.rst index 3c97628179..2d61d782f5 100644 --- a/doc/src/Howto_viscosity.rst +++ b/doc/src/Howto_viscosity.rst @@ -1,22 +1,24 @@ Calculate viscosity =================== -The shear viscosity eta of a fluid can be measured in at least 6 ways -using various options in LAMMPS. See the examples/VISCOSITY directory +The shear viscosity :math:`\eta` of a fluid can be measured in at least 6 ways +using various options in LAMMPS. See the ``examples/VISCOSITY`` directory for scripts that implement the 5 methods discussed here for a simple Lennard-Jones fluid model and 1 method for SPC/E water model. Also, see the :doc:`page on calculating thermal conductivity ` for an analogous discussion for thermal conductivity. -Eta is a measure of the propensity of a fluid to transmit momentum in +:math:`\eta` is a measure of the propensity of a fluid to transmit momentum in a direction perpendicular to the direction of velocity or momentum flow. Alternatively it is the resistance the fluid has to being sheared. It is given by -J = -eta grad(Vstream) +.. math:: -where J is the momentum flux in units of momentum per area per time. -and grad(Vstream) is the spatial gradient of the velocity of the fluid + J = -\eta \cdot \text{grad}(V_{\text{stream}}) + +where :math:`J` is the momentum flux in units of momentum per area per time. +and :math:`\text{grad}(V_{\text{stream}})` is the spatial gradient of the velocity of the fluid moving in another direction, normal to the area through which the momentum flows. Viscosity thus has units of pressure-time. @@ -38,11 +40,11 @@ velocity to prevent the fluid from heating up. In both cases, the velocity profile setup in the fluid by this procedure can be monitored by the :doc:`fix ave/chunk ` -command, which determines grad(Vstream) in the equation above. -E.g. the derivative in the y-direction of the Vx component of fluid -motion or grad(Vstream) = dVx/dy. The Pxy off-diagonal component of +command, which determines :math:`\text{grad}(V_{\text{stream}})` in the equation above. +E.g. the derivative in the y-direction of the :math:`V_x` component of fluid +motion or :math:`\text{grad}(V_{\text{stream}}) = \frac{\text{d} V_x}{\text{d} y}`. The :math:`P_{xy}` off-diagonal component of the pressure or stress tensor, as calculated by the :doc:`compute pressure ` command, can also be monitored, which -is the J term in the equation above. See the :doc:`Howto nemd ` page for details on NEMD simulations. +is the :math:`J` term in the equation above. See the :doc:`Howto nemd ` page for details on NEMD simulations. The third method is to perform a reverse non-equilibrium MD simulation using the :doc:`fix viscosity ` command which implements @@ -55,7 +57,7 @@ See the :doc:`fix viscosity ` command for details. The fourth method is based on the Green-Kubo (GK) formula which relates the ensemble average of the auto-correlation of the -stress/pressure tensor to eta. This can be done in a fully +stress/pressure tensor to :math:`\eta`. This can be done in a fully equilibrated simulation which is in contrast to the two preceding non-equilibrium methods, where momentum flows continuously through the simulation box. From 84c102fe369eadb7284f0b9bee27035bb4dc9db5 Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Sun, 18 Aug 2024 13:20:40 -0600 Subject: [PATCH 367/499] docs: proposal for pdf title page customization --- doc/utils/sphinx-config/conf.py.in | 10 +++++++++- 1 file changed, 9 insertions(+), 1 deletion(-) diff --git a/doc/utils/sphinx-config/conf.py.in b/doc/utils/sphinx-config/conf.py.in index cc003ffa48..974f62c539 100644 --- a/doc/utils/sphinx-config/conf.py.in +++ b/doc/utils/sphinx-config/conf.py.in @@ -299,6 +299,8 @@ latex_elements = { # Additional stuff for the LaTeX preamble. 'preamble': r''' +\usepackage{afterpage} +\usepackage{xcolor} \setcounter{tocdepth}{2} \renewcommand{\sfdefault}{ptm} % Use Times New Roman font for \textrm \renewcommand{\sfdefault}{phv} % Use Helvetica font for \textsf @@ -343,7 +345,13 @@ latex_elements = { \renewcommand*\l@subsection{\@dottedtocline{2}{4.6em}{4.5em}} } \makeatother -''' +''', +'maketitle': r''' +\pagecolor{black} +\color{white} +\afterpage{\nopagecolor\color{black}} +\sphinxmaketitle +''', } # Grouping the document tree into LaTeX files. List of tuples From 2b879324f09de1a7e28a8b748986e5e81a16256c Mon Sep 17 00:00:00 2001 From: James Michael Goff Date: Sun, 18 Aug 2024 14:00:58 -0600 Subject: [PATCH 368/499] minor doc fix --- doc/src/fix_ave_chunk.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/doc/src/fix_ave_chunk.rst b/doc/src/fix_ave_chunk.rst index 449b9b8208..825c6a051f 100644 --- a/doc/src/fix_ave_chunk.rst +++ b/doc/src/fix_ave_chunk.rst @@ -201,7 +201,7 @@ simulation every :math:`N_\text{every}` time steps. :math:`N_\text{freq}` must be a multiple of :math:`N_\text{every}` and :math:`N_\text{every}` must be non-zero even if :math:`N_\text{repeat} = 1`\ . Also, the time steps contributing to the average value cannot overlap (i.e., -:math:`N_\text{repeat}N_\text{every}` cannot exceed :math:`N_\text{freq}`). +:math:`N_\text{repeat}` and :math:`N_\text{every}` cannot exceed :math:`N_\text{freq}`). For example, if :math:`N_\text{every}=2`, :math:`N_\text{repeat}=6`, and :math:`N_\text{freq}=100`, then values on From 4b01401815259642bde438b4205d3266337a4b75 Mon Sep 17 00:00:00 2001 From: James Michael Goff Date: Sun, 18 Aug 2024 15:04:58 -0600 Subject: [PATCH 369/499] more consistent fix average notation --- doc/src/fix_ave_atom.rst | 2 +- doc/src/fix_ave_chunk.rst | 2 +- doc/src/fix_ave_grid.rst | 64 ++++++++++++++++++++------------------- doc/src/fix_ave_time.rst | 6 ++-- 4 files changed, 38 insertions(+), 36 deletions(-) diff --git a/doc/src/fix_ave_atom.rst b/doc/src/fix_ave_atom.rst index e2ca9bf16e..4105259a39 100644 --- a/doc/src/fix_ave_atom.rst +++ b/doc/src/fix_ave_atom.rst @@ -101,7 +101,7 @@ simulation every :math:`N_\text{every}` timesteps. :math:`N_\text{freq}` must be a multiple of :math:`N_\text{every}` and :math:`N_\text{every}` must be non-zero even if :math:`N_\text{repeat}` is 1. Also, the timesteps contributing to the average value cannot overlap; that is, -:math:`N_\text{repeat} N_\text{every}` cannot exceed :math:`N_\text{freq}`. +:math:`N_\text{repeat} \times N_\text{every}` cannot exceed :math:`N_\text{freq}`. For example, if :math:`N_\text{every}=2`, :math:`N_\text{repeat}=6`, and :math:`N_\text{freq}=100`, then values on timesteps 90, 92, 94, 96, 98, and 100 diff --git a/doc/src/fix_ave_chunk.rst b/doc/src/fix_ave_chunk.rst index 825c6a051f..76c7ec4cfc 100644 --- a/doc/src/fix_ave_chunk.rst +++ b/doc/src/fix_ave_chunk.rst @@ -201,7 +201,7 @@ simulation every :math:`N_\text{every}` time steps. :math:`N_\text{freq}` must be a multiple of :math:`N_\text{every}` and :math:`N_\text{every}` must be non-zero even if :math:`N_\text{repeat} = 1`\ . Also, the time steps contributing to the average value cannot overlap (i.e., -:math:`N_\text{repeat}` and :math:`N_\text{every}` cannot exceed :math:`N_\text{freq}`). +:math:`N_\text{repeat} \times N_\text{every}` cannot exceed :math:`N_\text{freq}`). For example, if :math:`N_\text{every}=2`, :math:`N_\text{repeat}=6`, and :math:`N_\text{freq}=100`, then values on diff --git a/doc/src/fix_ave_grid.rst b/doc/src/fix_ave_grid.rst index a79a6cf486..c725e9d522 100644 --- a/doc/src/fix_ave_grid.rst +++ b/doc/src/fix_ave_grid.rst @@ -98,27 +98,29 @@ group is ignored. ---------- -The *Nevery*, *Nrepeat*, and *Nfreq* arguments specify on what -timesteps the input values will be accessed and contribute to the -average. The final averaged quantities are generated on timesteps -that are a multiples of *Nfreq*\ . The average is over *Nrepeat* -quantities, computed in the preceding portion of the simulation every -*Nevery* timesteps. *Nfreq* must be a multiple of *Nevery* and -*Nevery* must be non-zero even if *Nrepeat* is 1. Also, the timesteps -contributing to the average value cannot overlap, i.e. Nrepeat\*Nevery -can not exceed Nfreq. +The :math:`N_\text{every}`, :math:`N_\text{repeat}`, and :math:`N_\text{freq}` +arguments specify on what time steps the input values will be accessed and +contribute to the average. The final averaged quantities are generated on time +steps that are a multiples of :math:`N_\text{freq}`\ . The average is over +:math:`N_\text{repeat}` quantities, computed in the preceding portion of the +simulation every :math:`N_\text{every}` time steps. :math:`N_\text{freq}` +must be a multiple of :math:`N_\text{every}` and :math:`N_\text{every}` must be +non-zero even if :math:`N_\text{repeat} = 1`\ . Also, the time steps +contributing to the average value cannot overlap (i.e., +:math:`N_\text{repeat} \times N_\text{every}` cannot exceed :math:`N_\text{freq}`). -For example, if Nevery=2, Nrepeat=6, and Nfreq=100, then values on -timesteps 90,92,94,96,98,100 will be used to compute the final average +For example, if :math:`N_\text{every}=2`, :math:`N_\text{repeat}=6`, and +:math:`N_\text{freq}=100`, then values on +time steps 90,92,94,96,98,100 will be used to compute the final average on timestep 100. Similarly for timesteps 190,192,194,196,198,200 on -timestep 200, etc. If Nrepeat=1 and Nfreq = 100, then no time +timestep 200, etc. If :math:`N_\text{repeat}=1` and :math:`N_\text{freq} = 100`, then no time averaging is done; values are simply generated on timesteps 100,200,etc. In per-atom mode, each input value can also be averaged over the atoms -in each grid cell. The way the averaging is done across the *Nrepeat* -timesteps to produce output on the *Nfreq* timesteps, and across -multiple *Nfreq* outputs, is determined by the *norm* and *ave* +in each grid cell. The way the averaging is done across the :math:`N_\text{repeat}` +timesteps to produce output on the :math:`N_\text{freq}` timesteps, and across +multiple :math:`N_\text{freq}` outputs, is determined by the *norm* and *ave* keyword settings, as discussed below. ---------- @@ -270,7 +272,7 @@ appended, the per-atom vector calculated by the fix is used. If a bracketed integer is appended, the Ith column of the per-atom array calculated by the fix is used. Note that some fixes only produce their values on certain timesteps, which must be compatible with -*Nevery*, else an error results. Users can also write code for their +:math:`N_\text{every}`, else an error results. Users can also write code for their own fix styles and :doc:`add them to LAMMPS `. See the discussion above for how I can be specified with a wildcard asterisk to effectively specify multiple values. @@ -338,11 +340,11 @@ to *no* the atom will be ignored. The *norm* keyword is only applicable to per-atom mode. In per-grid mode, the *norm* keyword setting is ignored. The output grid value on -an *Nfreq* timestep is the sum of the grid values in each of the -*Nrepeat* samples, divided by *Nrepeat*. +an :math:`N_\text{freq}` timestep is the sum of the grid values in each of the +:math:`N_\text{repeat}` samples, divided by :math:`N_\text{repeat}`. -In per-atom mode, the *norm" keywod affects how averaging is done for -the per-grid values that are output on an *Nfreq* timestep. *Nrepeat* +In per-atom mode, the *norm* keywod affects how averaging is done for +the per-grid values that are output on an :math:`N_\text{freq}` timestep. :math:`N_\text{repeat}` samples contribute to the output. The *norm* keyword has 3 possible settings: *all* or *sample* or *none*. *All* is the default. @@ -352,25 +354,25 @@ varies from 1 to N, and N = Nrepeat. These formulas are used for any per-atom input value listed above, except *density/number*, *density/mass*, and *temp*. Those input values are discussed below. -In per-atom mode, for *norm all* the output grid value on the *Nfreq* -timestep is an average over atoms across the entire *Nfreq* timescale: +In per-atom mode, for *norm all* the output grid value on the :math:`N_\text{freq}` +timestep is an average over atoms across the entire :math:`N_\text{freq}` timescale: Output = (Sum1 + Sum2 + ... + SumN) / (Count1 + Count2 + ... + CountN) In per-atom mode, for *norm sample* the output grid value on the -*Nfreq* timestep is an average of an average: +:math:`N_\text{freq}` timestep is an average of an average: Output = (Sum1/Count1 + Sum2/Count2 + ... + SumN/CountN) / Nrepeat In per-atom mode, for *norm none* the output grid value on the -*Nfreq* timestep is not normalized by the atom counts: +:math:`N_\text{freq}` timestep is not normalized by the atom counts: Output = (Sum1 + Sum2 + ... SumN) / Nrepeat For *density/number* and *density/mass*, the output value is the same as in the formulas above for *norm all* and *norm sample*, except that the result is also divided by the grid cell volume. For *norm all*, -this will be the volume at the final *Nfreq* timestep. For *norm +this will be the volume at the final :math:`N_\text{freq}` timestep. For *norm sample*, the divide-by-volume is done for each sample, using the grid cell volume at the sample timestep. For *norm none*, the output is the same as for *norm all*. @@ -381,7 +383,7 @@ KE listed above, and is normalized similarly to the formulas above for freedom (DOF) are calculated. For *norm none*, the output is the same as for *norm all*. -For *norm all*, the DOF = *Nrepeat* times *cdof* plus *Count* times +For *norm all*, the DOF = :math:`N_\text{repeat} \times` *cdof* plus *Count* times *adof*, where *Count* = (Count1 + Count2 + ... + CountN). The *cdof* and *adof* keywords are discussed below. The output temperature is computed with all atoms across all samples contributing. @@ -402,17 +404,17 @@ This count is the same for all per-atom input values, including ---------- The *ave* keyword is applied to both per-atom and per-grid mode. It -determines how the per-grid values produced once every *Nfreq* steps +determines how the per-grid values produced once every :math:`N_\text{freq}` steps are averaged with values produced on previous steps that were -multiples of *Nfreq*, before they are accessed by another output +multiples of :math:`N_\text{freq}`, before they are accessed by another output command. If the *ave* setting is *one*, which is the default, then the grid -values produced on *Nfreq* timesteps are independent of each other; +values produced on :math:`N_\text{freq}` timesteps are independent of each other; they are output as-is without further averaging. If the *ave* setting is *running*, then the grid values produced on -*Nfreq* timesteps are summed and averaged in a cumulative sense before +:math:`N_\text{freq}` timesteps are summed and averaged in a cumulative sense before being output. Each output grid value is thus the average of the grid value produced on that timestep with all preceding values for the same grid value. This running average begins when the fix is defined; it @@ -420,7 +422,7 @@ can only be restarted by deleting the fix via the :doc:`unfix ` command, or re-defining the fix by re-specifying it. If the *ave* setting is *window*, then the grid values produced on -*Nfreq* timesteps are summed and averaged within a moving "window" of +:math:`N_\text{freq}` timesteps are summed and averaged within a moving "window" of time, so that the last M values for the same grid are used to produce the output. E.g. if M = 3 and Nfreq = 1000, then the grid value output on step 10000 will be the average of the grid values on steps diff --git a/doc/src/fix_ave_time.rst b/doc/src/fix_ave_time.rst index cb05b8a5ab..00771a1422 100644 --- a/doc/src/fix_ave_time.rst +++ b/doc/src/fix_ave_time.rst @@ -158,9 +158,9 @@ time steps that are a multiple of :math:`N_\text{freq}`\ . The average is over :math:`N_\text{repeat}` quantities, computed in the preceding portion of the simulation every :math:`N_\text{every}` time steps. :math:`N_\text{freq}` must be a multiple of :math:`N_\text{every}` and :math:`N_\text{every}` must be -non-zero even if :math:`N_\text{repeat} = 1`. Also, the time steps -contributing to the average value cannot overlap, -i.e. Nrepeat\*Nevery can not exceed Nfreq. +non-zero even if :math:`N_\text{repeat} = 1`. Also, the time steps +contributing to the average value cannot overlap (i.e., +:math:`N_\text{repeat} \times N_\text{every}` cannot exceed :math:`N_\text{freq}`). For example, if :math:`N_\text{every}=2`, :math:`N_\text{repeat}=6`, and :math:`N_\text{freq}=100`, then values on time steps 90, 92, 94, 96, 98, and From b3a7d4dc95c061d7752b706f3a2a0c1282d47b03 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 18 Aug 2024 17:28:03 -0400 Subject: [PATCH 370/499] revert white on black PDF title page --- doc/utils/sphinx-config/conf.py.in | 8 -------- 1 file changed, 8 deletions(-) diff --git a/doc/utils/sphinx-config/conf.py.in b/doc/utils/sphinx-config/conf.py.in index 80c6545c15..b7d6d69e60 100644 --- a/doc/utils/sphinx-config/conf.py.in +++ b/doc/utils/sphinx-config/conf.py.in @@ -299,8 +299,6 @@ latex_elements = { # Additional stuff for the LaTeX preamble. 'preamble': r''' -\usepackage{afterpage} -\usepackage{xcolor} \setcounter{tocdepth}{2} \renewcommand{\sfdefault}{ptm} % Use Times New Roman font for \textrm \renewcommand{\sfdefault}{phv} % Use Helvetica font for \textsf @@ -347,12 +345,6 @@ latex_elements = { } \makeatother ''', -'maketitle': r''' -\pagecolor{black} -\color{white} -\afterpage{\nopagecolor\color{black}} -\sphinxmaketitle -''', } # copy custom style file for tweaking index layout From 90a595f5198bdeb076b33969ff85b53a3e467922 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 18 Aug 2024 17:28:34 -0400 Subject: [PATCH 371/499] "back end" keeps the spellchecker happier and is just as well. --- doc/src/Build_settings.rst | 18 +++++++++--------- 1 file changed, 9 insertions(+), 9 deletions(-) diff --git a/doc/src/Build_settings.rst b/doc/src/Build_settings.rst index 5898c91199..4ab68f4a7d 100644 --- a/doc/src/Build_settings.rst +++ b/doc/src/Build_settings.rst @@ -58,7 +58,7 @@ LAMMPS can use them if they are available on your system. Alternatively, LAMMPS can use the `heFFTe `_ library for the MPI communication algorithms, which comes with many optimizations for -special cases, e.g. leveraging available 2D and 3D FFTs in the backend +special cases, e.g. leveraging available 2D and 3D FFTs in the back end libraries and better pipelining for packing and communication. .. tabs:: @@ -81,7 +81,7 @@ libraries and better pipelining for packing and communication. the FFT library selected by the ``FFT_KOKKOS`` variable applies. Otherwise, the FFT library selected by the FFT variable applies. The same FFT settings apply to both. ``FFT_KOKKOS`` must be compatible with the - Kokkos backend - for example, when using the CUDA backend of Kokkos, + Kokkos back end - for example, when using the CUDA back end of Kokkos, you must use either ``CUFFT`` or ``KISS``. Usually these settings are all that is needed. If FFTW3 is @@ -101,12 +101,12 @@ libraries and better pipelining for packing and communication. -D FFT_MKL_THREADS=on # enable using threaded FFTs with MKL libraries -D MKL_LIBRARY=path # path to MKL libraries -D FFT_HEFFTE_BACKEND=value # FFTW or MKL or empty/undefined for the stock - # heFFTe backend + # heFFTe back end -D Heffte_ROOT=path # path to an existing heFFTe installation .. note:: - heFFTe comes with a builtin (= stock) backend for FFTs, i.e. a + heFFTe comes with a builtin (= stock) back end for FFTs, i.e. a default internal FFT implementation; however, this stock back end is intended for testing purposes only and is not optimized for production runs. @@ -183,9 +183,9 @@ libraries and better pipelining for packing and communication. which will define the ``heffte_`` include variables needed to link to heFFTe from an external project using traditional make. The ``-DFFT_HEFFTE`` is required to switch to using heFFTe, while the optional ``-DFFT_HEFFTE_FFTW`` - selects the desired heFFTe backend, e.g., ``-DFFT_HEFFTE_FFTW`` or ``-DFFT_HEFFTE_MKL``, - omitting the variable will default to the `stock` backend. - The heFFTe `stock` backend is intended to be used for testing and debugging, + selects the desired heFFTe back end, e.g., ``-DFFT_HEFFTE_FFTW`` or ``-DFFT_HEFFTE_MKL``, + omitting the variable will default to the `stock` back end. + The heFFTe `stock` back end is intended to be used for testing and debugging, but is not performance optimized for large scale production runs. The `KISS FFT library `_ is @@ -220,7 +220,7 @@ above). The cuFFT and hipFFT FFT libraries are packaged with NVIDIA's CUDA and AMD's HIP installations, respectively. These FFT libraries require the -Kokkos acceleration package to be enabled and the Kokkos backend to be +Kokkos acceleration package to be enabled and the Kokkos back end to be GPU-resident (i.e., HIP or CUDA). Performing 3d FFTs in parallel can be time-consuming due to data access @@ -255,7 +255,7 @@ ARRAY mode. When using ``-DFFT_HEFFTE`` CMake will first look for an existing install with hints provided by ``-DHeffte_ROOT``, as recommended by the CMake standard and note that the name is case sensitive. If CMake cannot -find a heFFTe installation with the correct backend (e.g., FFTW or +find a heFFTe installation with the correct back end (e.g., FFTW or MKL), it will attempt to download and build the library automatically. In this case, LAMMPS CMake will also accept all heFFTe specific variables listed in the `heFFTe documentation From a5695829a9359c625be694aa04079967f89c2975 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 18 Aug 2024 17:28:54 -0400 Subject: [PATCH 372/499] refer to icc as Intel Classic Compiler --- doc/src/Build_basics.rst | 2 +- doc/src/Build_extras.rst | 6 +++--- 2 files changed, 4 insertions(+), 4 deletions(-) diff --git a/doc/src/Build_basics.rst b/doc/src/Build_basics.rst index 1473c182cf..e82832cf57 100644 --- a/doc/src/Build_basics.rst +++ b/doc/src/Build_basics.rst @@ -234,7 +234,7 @@ LAMMPS. # Building with GNU Compilers: cmake -DCMAKE_C_COMPILER=gcc -DCMAKE_CXX_COMPILER=g++ \ -DCMAKE_Fortran_COMPILER=gfortran ../cmake - # Building with Intel Compilers: + # Building with Intel Classic Compilers: cmake -DCMAKE_C_COMPILER=icc -DCMAKE_CXX_COMPILER=icpc \ -DCMAKE_Fortran_COMPILER=ifort ../cmake # Building with Intel oneAPI Compilers: diff --git a/doc/src/Build_extras.rst b/doc/src/Build_extras.rst index dd751869ad..aea039f0bc 100644 --- a/doc/src/Build_extras.rst +++ b/doc/src/Build_extras.rst @@ -1079,7 +1079,7 @@ POEMS package # build with default MPI C++ compiler (settings as with "make mpi") make lib-poems args="-m mpi" - # build with Intel icc compiler + # build with Intel Classic compiler make lib-poems args="-m icc" The build should produce two files: ``lib/poems/libpoems.a`` and @@ -1264,7 +1264,7 @@ The ATC package requires the MANYBODY package also be installed. # build with default MPI compiler (settings as with "make mpi") make lib-atc args="-m mpi" - # build with Intel icc compiler + # build with Intel Classic compiler make lib-atc args="-m icc" The build should produce two files: ``lib/atc/libatc.a`` and @@ -1329,7 +1329,7 @@ AWPMD package # build with default MPI compiler (settings as with "make mpi") make lib-awpmd args="-m mpi" - # build with Intel icc compiler + # build with Intel Classic compiler make lib-awpmd args="-m icc" The build should produce two files: ``lib/awpmd/libawpmd.a`` and From 3f9d24428148f1795699c47b102d71d69b9f7731 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 18 Aug 2024 17:36:11 -0400 Subject: [PATCH 373/499] spelling --- doc/src/fix_ave_grid.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/doc/src/fix_ave_grid.rst b/doc/src/fix_ave_grid.rst index c725e9d522..a992a2cf03 100644 --- a/doc/src/fix_ave_grid.rst +++ b/doc/src/fix_ave_grid.rst @@ -343,7 +343,7 @@ mode, the *norm* keyword setting is ignored. The output grid value on an :math:`N_\text{freq}` timestep is the sum of the grid values in each of the :math:`N_\text{repeat}` samples, divided by :math:`N_\text{repeat}`. -In per-atom mode, the *norm* keywod affects how averaging is done for +In per-atom mode, the *norm* keyword affects how averaging is done for the per-grid values that are output on an :math:`N_\text{freq}` timestep. :math:`N_\text{repeat}` samples contribute to the output. The *norm* keyword has 3 possible settings: *all* or *sample* or *none*. *All* is the default. From 80ff92d172cecdd32c090bb89ff8dea98df0f544 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 18 Aug 2024 18:49:16 -0400 Subject: [PATCH 374/499] modernize, improve error output --- src/ELECTRODE/fix_electrode_conp.cpp | 27 ++++++++++++--------------- 1 file changed, 12 insertions(+), 15 deletions(-) diff --git a/src/ELECTRODE/fix_electrode_conp.cpp b/src/ELECTRODE/fix_electrode_conp.cpp index 565a750af5..ad3c255861 100644 --- a/src/ELECTRODE/fix_electrode_conp.cpp +++ b/src/ELECTRODE/fix_electrode_conp.cpp @@ -154,7 +154,7 @@ FixElectrodeConp::FixElectrodeConp(LAMMPS *lmp, int narg, char **arg) : } else if ((strcmp(arg[iarg], "algo") == 0)) { if (!default_algo) error->one(FLERR, "Algorithm can be set only once"); default_algo = false; - if (iarg + 2 > narg) error->all(FLERR, "Need one argument after algo command"); + if (iarg + 2 > narg) error->all(FLERR, "Need at least one argument after algo command"); char *algo_arg = arg[++iarg]; bool cg_algo = false; if ((strcmp(algo_arg, "mat_inv") == 0)) { @@ -172,7 +172,7 @@ FixElectrodeConp::FixElectrodeConp(LAMMPS *lmp, int narg, char **arg) : error->all(FLERR, "Unknown algo keyword {}", algo_arg); } if (cg_algo) { - if (iarg + 2 > narg) error->all(FLERR, "Need one argument after algo *cg command"); + if (iarg + 2 > narg) error->all(FLERR, "Need one argument after algo cg command"); cg_threshold = utils::numeric(FLERR, arg[++iarg], false, lmp); } } else if ((strncmp(arg[iarg], "write", 5) == 0)) { @@ -413,33 +413,30 @@ void FixElectrodeConp::init() if (pair == nullptr) error->all(FLERR, "Fix electrode couldn't find a Coulombic pair style"); // error if more than one fix electrode/* - int count = 0; - for (int i = 0; i < modify->nfix; i++) - if (strncmp(modify->fix[i]->style, "electrode", 9) == 0) count++; - if (count > 1) error->all(FLERR, "More than one fix electrode"); + if (modify->get_fix_by_style("^electrode").size() > 1) + error->all(FLERR, "More than one fix electrode"); // make sure electrode atoms are not integrated if a matrix is used for electrode-electrode interaction int const nlocal = atom->nlocal; int *mask = atom->mask; - Fix **fix = modify->fix; if (matrix_algo) { - std::vector integrate_ids = std::vector(); - for (int i = 0; i < modify->nfix; i++) { - if (fix[i]->time_integrate == 0) continue; + std::vector integrate_fixes; + for (auto fix : modify->get_fix_list()) { + if (fix->time_integrate == 0) continue; int electrode_mover = 0; - int fix_groupbit = fix[i]->groupbit; + int fix_groupbit = fix->groupbit; for (int j = 0; j < nlocal; j++) if ((mask[j] & fix_groupbit) && (mask[j] & groupbit)) electrode_mover = 1; MPI_Allreduce(MPI_IN_PLACE, &electrode_mover, 1, MPI_INT, MPI_SUM, world); - if (electrode_mover && comm->me == 0) integrate_ids.push_back(fix[i]->id); + if (electrode_mover && comm->me == 0) integrate_fixes.push_back(fix); } if (comm->me == 0) - for (char *fix_id : integrate_ids) + for (const auto fix : integrate_fixes) error->warning(FLERR, - "Electrode atoms are integrated by fix {}, but fix electrode is using a " + "Electrode atoms are integrated by fix {} {}, but fix electrode is using a " "matrix method. For mobile electrodes use the conjugate gradient algorithm " "without matrix ('algo cg').", - fix_id); + fix->id, fix->style); } // check for package intel From a8a66211c0e2a853fad9f840a3c8eec123f52be5 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 18 Aug 2024 18:55:59 -0400 Subject: [PATCH 375/499] add some more advertisement for LAMMPS-GUI --- doc/src/Build_development.rst | 2 +- doc/src/Howto_elastic.rst | 2 +- doc/src/Intro_nonfeatures.rst | 39 ++++++++++++++++++++++++++++------- 3 files changed, 34 insertions(+), 9 deletions(-) diff --git a/doc/src/Build_development.rst b/doc/src/Build_development.rst index 191adea3af..832d750d13 100644 --- a/doc/src/Build_development.rst +++ b/doc/src/Build_development.rst @@ -515,7 +515,7 @@ The images below illustrate how the data is presented. .. only:: not latex .. list-table:: - + * - .. figure:: JPG/coverage-overview-top.png :scale: 25% diff --git a/doc/src/Howto_elastic.rst b/doc/src/Howto_elastic.rst index 9a10e2e7d1..4335309a31 100644 --- a/doc/src/Howto_elastic.rst +++ b/doc/src/Howto_elastic.rst @@ -4,7 +4,7 @@ Calculate elastic constants Elastic constants characterize the stiffness of a material. The formal definition is provided by the linear relation that holds between the stress and strain tensors in the limit of infinitesimal deformation. -In tensor notation, this is expressed as +In tensor notation, this is expressed as .. math:: diff --git a/doc/src/Intro_nonfeatures.rst b/doc/src/Intro_nonfeatures.rst index ea12e8c0b5..27888fe2c8 100644 --- a/doc/src/Intro_nonfeatures.rst +++ b/doc/src/Intro_nonfeatures.rst @@ -25,9 +25,13 @@ Here are suggestions on how to perform these tasks: wraps the library interface is provided. Thus, GUI interfaces can be written in Python or C/C++ that run LAMMPS and visualize or plot its output. Examples of this are provided in the python directory and - described on the :doc:`Python ` doc page. As of version - 2 August 2023 :ref:`a GUI tool ` is included in LAMMPS. - Also, there are several external wrappers or GUI front ends. + described on the :doc:`Python ` doc page. + + Since version 2 August 2023 :ref:`a LAMMPS-GUI tool ` is + included in LAMMPS. Also, there are several external wrappers or GUI + front ends that are mentioned on the `Pre-/post-processing tools page + `_ of the LAMMPS homepage. + * **Builder:** Several pre-processing tools are packaged with LAMMPS. Some of them convert input files in formats produced by other MD codes such as CHARMM, AMBER, or Insight into LAMMPS input formats. Some of @@ -35,12 +39,13 @@ Here are suggestions on how to perform these tasks: such as linear bead-spring polymer chains. The moltemplate program is a true molecular builder that will generate complex molecular models. See the :doc:`Tools ` page for details on tools packaged with - LAMMPS. The `Pre-/post-processing page + LAMMPS. The `Pre-/post-processing tools page `_ of the LAMMPS homepage describes a variety of third party tools for this task. Furthermore, some internal LAMMPS commands allow reconstructing, or selectively adding topology information, as well as provide the option to insert molecule templates instead of atoms for building bulk molecular systems. + * **Force-field assignment:** The conversion tools described in the previous bullet for CHARMM, AMBER, and Insight will also assign force field coefficients in the LAMMPS format, assuming you provide CHARMM, AMBER, @@ -49,6 +54,7 @@ Here are suggestions on how to perform these tasks: `InterMol `_ are particularly powerful and flexible in converting force field and topology data between various MD simulation programs. + * **Simulation analysis:** If you want to perform analysis on-the-fly as your simulation runs, see the :doc:`compute ` and :doc:`fix ` doc pages, which list commands that can be used in a LAMMPS @@ -66,19 +72,38 @@ Here are suggestions on how to perform these tasks: extract and massage data in dump files to make it easier to import into other programs. See the :doc:`Tools ` page for details on these various options. + + The `Pre-/post-processing page `_ + on the LAMMPS homepage lists some external packages for analysis of MD + simulation data, including data produced by LAMMPS. + * **Visualization:** LAMMPS can produce NETPBM, JPG, or PNG format snapshot images on-the-fly via its :doc:`dump image ` - command and pass them to an external program, `FFmpeg `_, - to generate movies from them. For high-quality, interactive visualization, - there are many excellent and free tools available. See the `Visualization Tools + command and pass them to an external program, `FFmpeg + `_, to generate movies from them. The + :ref:`LAMMPS-GUI tool ` has an *Snapshot Image Viewer* + which uses :doc:`dump image ` and alows to modify the + visualization settings interactively. It also has a *Slide Show* + feature where images created by :doc:`dump image ` are + collected during a simulation and can be animated interactively or + exported to a movie with FFmpeg. + + For high-quality, interactive visualization, there are many excellent + and free tools available. See the `Visualization Tools `_ page of the LAMMPS website for visualization packages that can process LAMMPS output data. + * **Plotting:** See the next bullet about Pizza.py as well as the :doc:`Python ` page for examples of plotting LAMMPS output. Scripts provided with the *python* tool in the ``tools`` directory will extract and process data in log and dump files to make it easier to analyze and plot. See the :doc:`Tools ` doc page for more discussion of the various tools. + + The :ref:`LAMMPS-GUI tool ` has an *Chart Viewer* where + :doc:`thermodynamic data ` computed by LAMMPS is + collected during the simulation and plotted immediately. + * **Pizza.py:** Our group has also written a separate toolkit called `Pizza.py `_ which can do certain kinds of setup, analysis, plotting, and visualization (via OpenGL) for LAMMPS From 67dccdc52f3459c7c4116fc634d9ab181343d851 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 18 Aug 2024 18:56:45 -0400 Subject: [PATCH 376/499] make "invisible" first page of manual show up in table of contents --- doc/src/About.rst | 71 ++++++++++++++++++++++++++++++++++++++++++++++ doc/src/Manual.rst | 68 ++------------------------------------------ 2 files changed, 74 insertions(+), 65 deletions(-) create mode 100644 doc/src/About.rst diff --git a/doc/src/About.rst b/doc/src/About.rst new file mode 100644 index 0000000000..a5ba4c52f6 --- /dev/null +++ b/doc/src/About.rst @@ -0,0 +1,71 @@ +About LAMMPS and this manual +============================ + +LAMMPS stands for **L**\ arge-scale **A**\ tomic/**M**\ olecular +**M**\ assively **P**\ arallel **S**\ imulator. + +LAMMPS is a classical molecular dynamics simulation code focusing on +materials modeling. It was designed to run efficiently on parallel +computers and to be easy to extend and modify. Originally developed at +Sandia National Laboratories, a US Department of Energy facility, LAMMPS +now includes contributions from many research groups and individuals +from many institutions. Most of the funding for LAMMPS has come from +the US Department of Energy (DOE). LAMMPS is open-source software +distributed under the terms of the GNU Public License Version 2 (GPLv2). + +The `LAMMPS website `_ has a variety of information about the +code. It includes links to an online version of this manual, an +`online forum `_ where users can post +questions and discuss LAMMPS, and a `GitHub site +`_ where all LAMMPS development is +coordinated. + +---------- + +The content for this manual is part of the LAMMPS distribution in its +doc directory. + +* The version of the manual on the LAMMPS website corresponds to the + latest LAMMPS feature release. It is available at: + `https://docs.lammps.org/ `_. +* A version of the manual corresponding to the latest LAMMPS stable + release (state of the *stable* branch on GitHub) is available online + at: `https://docs.lammps.org/stable/ + `_ +* A version of the manual with the features most recently added to + LAMMPS (state of the *develop* branch on GitHub) is available at: + `https://docs.lammps.org/latest/ `_ + +If needed, you can build a copy on your local machine of the manual +(HTML pages or PDF file) for the version of LAMMPS you have +downloaded. Follow the steps on the :doc:`Build_manual` page. + +.. only:: html + + If you have difficulties viewing the HTML pages, please :ref:`see this note + ` about compatibility with web browsers. + +----------- + +The manual is organized into three parts: + +1. The :ref:`User Guide ` with information about how + to obtain, configure, compile, install, and use LAMMPS, +2. the :ref:`Programmer Guide ` with + information about how to use the LAMMPS library interface from + different programming languages, how to modify and extend LAMMPS, + the program design, internal programming interfaces, and code + design conventions, +3. the :ref:`Command Reference ` with detailed + descriptions of all input script commands available in LAMMPS. + +---------- + +.. only:: html + + After becoming familiar with LAMMPS, consider bookmarking + :doc:`this page `, since it gives quick access to + tables with links to the documentation for all LAMMPS commands. + +.. _lws: https://www.lammps.org + diff --git a/doc/src/Manual.rst b/doc/src/Manual.rst index 37e014be18..2336f0e44f 100644 --- a/doc/src/Manual.rst +++ b/doc/src/Manual.rst @@ -2,72 +2,10 @@ LAMMPS Documentation (|version| version) ######################################## -LAMMPS stands for **L**\ arge-scale **A**\ tomic/**M**\ olecular -**M**\ assively **P**\ arallel **S**\ imulator. +.. toctree:: + :maxdepth: 2 -LAMMPS is a classical molecular dynamics simulation code focusing on -materials modeling. It was designed to run efficiently on parallel -computers and to be easy to extend and modify. Originally developed at -Sandia National Laboratories, a US Department of Energy facility, LAMMPS -now includes contributions from many research groups and individuals -from many institutions. Most of the funding for LAMMPS has come from -the US Department of Energy (DOE). LAMMPS is open-source software -distributed under the terms of the GNU Public License Version 2 (GPLv2). - -The `LAMMPS website `_ has a variety of information about the -code. It includes links to an online version of this manual, an -`online forum `_ where users can post -questions and discuss LAMMPS, and a `GitHub site -`_ where all LAMMPS development is -coordinated. - ----------- - -The content for this manual is part of the LAMMPS distribution in its -doc directory. - -* The version of the manual on the LAMMPS website corresponds to the - latest LAMMPS feature release. It is available at: - `https://docs.lammps.org/ `_. -* A version of the manual corresponding to the latest LAMMPS stable - release (state of the *stable* branch on GitHub) is available online - at: `https://docs.lammps.org/stable/ - `_ -* A version of the manual with the features most recently added to - LAMMPS (state of the *develop* branch on GitHub) is available at: - `https://docs.lammps.org/latest/ `_ - -If needed, you can build a copy on your local machine of the manual -(HTML pages or PDF file) for the version of LAMMPS you have -downloaded. Follow the steps on the :doc:`Build_manual` page. If you -have difficulties viewing the pages, please :ref:`see this note -`. - ------------ - -The manual is organized into three parts: - -1. The :ref:`User Guide ` with information about how - to obtain, configure, compile, install, and use LAMMPS, -2. the :ref:`Programmer Guide ` with - information about how to use the LAMMPS library interface from - different programming languages, how to modify and extend LAMMPS, - the program design, internal programming interfaces, and code - design conventions, -3. the :ref:`Command Reference ` with detailed - descriptions of all input script commands available in LAMMPS. - ----------- - -.. only:: html - - After becoming familiar with LAMMPS, consider bookmarking - :doc:`this page `, since it gives quick access to - tables with links to the documentation for all LAMMPS commands. - -.. _lws: https://www.lammps.org - ----------- + About .. _user_documentation: From a8447b419d5b78e56364896ddb2cf693951ca5b6 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 18 Aug 2024 21:34:15 -0400 Subject: [PATCH 377/499] fix bug causing memory corruption and clean up lmp_f2c.h header --- lib/linalg/lmp_f2c.h | 128 --------------------------------------- lib/linalg/s_lmp_cat.cpp | 2 +- 2 files changed, 1 insertion(+), 129 deletions(-) diff --git a/lib/linalg/lmp_f2c.h b/lib/linalg/lmp_f2c.h index 7483a147ea..f9a4f8a91e 100644 --- a/lib/linalg/lmp_f2c.h +++ b/lib/linalg/lmp_f2c.h @@ -19,141 +19,13 @@ typedef long int logical; typedef short int shortlogical; typedef char logical1; typedef char integer1; -#ifdef INTEGER_STAR_8 /* Adjust for integer*8. */ -typedef long long longint; /* system-dependent */ -typedef unsigned long long ulongint; /* system-dependent */ -#define qbit_clear(a,b) ((a) & ~((ulongint)1 << (b))) -#define qbit_set(a,b) ((a) | ((ulongint)1 << (b))) -#endif #define TRUE_ (1) #define FALSE_ (0) -/* Extern is for use with -E */ -#ifndef Extern -#define Extern extern -#endif - -/* I/O stuff */ - -#ifdef f2c_i2 -/* for -i2 */ -typedef short flag; -typedef short ftnlen; -typedef short ftnint; -#else -typedef long int flag; typedef long int ftnlen; -typedef long int ftnint; -#endif - -/*external read, write*/ -typedef struct -{ flag cierr; - ftnint ciunit; - flag ciend; - char *cifmt; - ftnint cirec; -} cilist; - -/*internal read, write*/ -typedef struct -{ flag icierr; - char *iciunit; - flag iciend; - char *icifmt; - ftnint icirlen; - ftnint icirnum; -} icilist; - -/*open*/ -typedef struct -{ flag oerr; - ftnint ounit; - char *ofnm; - ftnlen ofnmlen; - char *osta; - char *oacc; - char *ofm; - ftnint orl; - char *oblnk; -} olist; - -/*close*/ -typedef struct -{ flag cerr; - ftnint cunit; - char *csta; -} cllist; - -/*rewind, backspace, endfile*/ -typedef struct -{ flag aerr; - ftnint aunit; -} alist; - -/* inquire */ -typedef struct -{ flag inerr; - ftnint inunit; - char *infile; - ftnlen infilen; - ftnint *inex; /*parameters in standard's order*/ - ftnint *inopen; - ftnint *innum; - ftnint *innamed; - char *inname; - ftnlen innamlen; - char *inacc; - ftnlen inacclen; - char *inseq; - ftnlen inseqlen; - char *indir; - ftnlen indirlen; - char *infmt; - ftnlen infmtlen; - char *inform; - ftnint informlen; - char *inunf; - ftnlen inunflen; - ftnint *inrecl; - ftnint *innrec; - char *inblank; - ftnlen inblanklen; -} inlist; - #define VOID void -union Multitype { /* for multiple entry points */ - integer1 g; - shortint h; - integer i; - /* longint j; */ - real r; - doublereal d; - complex c; - doublecomplex z; - }; - -typedef union Multitype Multitype; - -/*typedef long int Long;*/ /* No longer used; formerly in Namelist */ - -struct Vardesc { /* for Namelist */ - char *name; - char *addr; - ftnlen *dims; - int type; - }; -typedef struct Vardesc Vardesc; - -struct Namelist { - char *name; - Vardesc **vars; - int nvars; - }; -typedef struct Namelist Namelist; - #define abs(x) ((x) >= 0 ? (x) : -(x)) #define dabs(x) (doublereal)abs(x) #define min(a,b) ((a) <= (b) ? (a) : (b)) diff --git a/lib/linalg/s_lmp_cat.cpp b/lib/linalg/s_lmp_cat.cpp index 323b0b671d..4d31ca6fa7 100644 --- a/lib/linalg/s_lmp_cat.cpp +++ b/lib/linalg/s_lmp_cat.cpp @@ -4,7 +4,7 @@ // concatenate two strings extern "C" { -void s_lmp_cat(char *lp, char *rpp[], ftnint rnp[], ftnint *np, ftnlen ll) +void s_lmp_cat(char *lp, char **rpp, integer *rnp, integer *np, ftnlen ll) { ftnlen i, nc; char *rp; From 827d4709ac864aa2639faaa4a70b33c389bcbdd8 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 18 Aug 2024 23:14:53 -0400 Subject: [PATCH 378/499] use memory create/destroy for allocating MPI objects which prefer 16 byte alignment --- src/irregular.cpp | 42 +++++++++++++++++++++--------------------- 1 file changed, 21 insertions(+), 21 deletions(-) diff --git a/src/irregular.cpp b/src/irregular.cpp index 0c1ecc21a9..cae1118a1d 100644 --- a/src/irregular.cpp +++ b/src/irregular.cpp @@ -339,8 +339,8 @@ int Irregular::create_atom(int n, int *sizes, int *proclist, int sortflag) proc_recv = new int[nrecv_proc]; length_recv = new int[nrecv_proc]; - request = new MPI_Request[nrecv_proc]; - status = new MPI_Status[nrecv_proc]; + memory->create(request, nrecv_proc, "irregular:request"); + memory->create(status, nrecv_proc, "irregular:status"); // nsend_proc = # of messages I send @@ -558,15 +558,15 @@ void Irregular::exchange_atom(double *sendbuf, int *sizes, double *recvbuf) void Irregular::destroy_atom() { - delete [] proc_send; - delete [] length_send; - delete [] num_send; - delete [] index_send; - delete [] offset_send; - delete [] proc_recv; - delete [] length_recv; - delete [] request; - delete [] status; + delete[] proc_send; + delete[] length_send; + delete[] num_send; + delete[] index_send; + delete[] offset_send; + delete[] proc_recv; + delete[] length_recv; + memory->destroy(request); + memory->destroy(status); } /* ---------------------------------------------------------------------- @@ -612,8 +612,8 @@ int Irregular::create_data(int n, int *proclist, int sortflag) proc_recv = new int[nrecv_proc]; num_recv = new int[nrecv_proc]; - request = new MPI_Request[nrecv_proc]; - status = new MPI_Status[nrecv_proc]; + memory->create(request, nrecv_proc, "irregular:request"); + memory->create(status, nrecv_proc, "irregular:status"); // work1 = # of datums I send to each proc, including self // nsend_proc = # of procs I send messages to, not including self @@ -981,14 +981,14 @@ void Irregular::exchange_data(char *sendbuf, int nbytes, char *recvbuf) void Irregular::destroy_data() { - delete [] proc_send; - delete [] num_send; - delete [] index_send; - delete [] proc_recv; - delete [] num_recv; - delete [] index_self; - delete [] request; - delete [] status; + delete[] proc_send; + delete[] num_send; + delete[] index_send; + delete[] proc_recv; + delete[] num_recv; + delete[] index_self; + memory->destroy(request); + memory->destroy(status); } /* ---------------------------------------------------------------------- From 88583a862ec3fcb21eb9a078eaa5e6995b99f062 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 18 Aug 2024 23:15:07 -0400 Subject: [PATCH 379/499] cosmetic --- src/irregular.cpp | 41 ++++++++++++++++++++--------------------- 1 file changed, 20 insertions(+), 21 deletions(-) diff --git a/src/irregular.cpp b/src/irregular.cpp index cae1118a1d..af4cd4478b 100644 --- a/src/irregular.cpp +++ b/src/irregular.cpp @@ -42,10 +42,14 @@ static constexpr int BUFEXTRA = 1024; /* ---------------------------------------------------------------------- */ -Irregular::Irregular(LAMMPS *lmp) : Pointers(lmp) +Irregular::Irregular(LAMMPS *lmp) : + Pointers(lmp), buf_send(nullptr), buf_recv(nullptr), dbuf(nullptr), buf(nullptr), + mproclist(nullptr), msizes(nullptr), proc_send(nullptr), num_send(nullptr), index_send(nullptr), + proc_recv(nullptr), request(nullptr), status(nullptr), length_send(nullptr), + length_recv(nullptr), offset_send(nullptr), num_recv(nullptr), index_self(nullptr) { - MPI_Comm_rank(world,&me); - MPI_Comm_size(world,&nprocs); + MPI_Comm_rank(world, &me); + MPI_Comm_size(world, &nprocs); triclinic = domain->triclinic; map_style = atom->map_style; @@ -53,29 +57,24 @@ Irregular::Irregular(LAMMPS *lmp) : Pointers(lmp) // migrate work vectors maxlocal = 0; - mproclist = nullptr; - msizes = nullptr; // send buffers maxdbuf = 0; - dbuf = nullptr; maxbuf = 0; - buf = nullptr; // universal work vectors - memory->create(work1,nprocs,"irregular:work1"); - memory->create(work2,nprocs,"irregular:work2"); + memory->create(work1, nprocs, "irregular:work1"); + memory->create(work2, nprocs, "irregular:work2"); // initialize buffers for migrate atoms, not used for datum comm // these can persist for multiple irregular operations - buf_send = buf_recv = nullptr; maxsend = maxrecv = BUFMIN; bufextra = BUFEXTRA; - grow_send(maxsend,2); - memory->create(buf_recv,maxrecv,"comm:buf_recv"); + grow_send(maxsend, 2); + memory->create(buf_recv, maxrecv, "comm:buf_recv"); } /* ---------------------------------------------------------------------- */ @@ -453,9 +452,9 @@ int Irregular::create_atom(int n, int *sizes, int *proclist, int sortflag) memcpy(proc_recv,proc_recv_ordered,nrecv_proc*sizeof(int)); memcpy(length_recv,length_recv_ordered,nrecv_proc*sizeof(int)); - delete [] order; - delete [] proc_recv_ordered; - delete [] length_recv_ordered; + delete[] order; + delete[] proc_recv_ordered; + delete[] length_recv_ordered; } // barrier to ensure all MPI_ANY_SOURCE messages are received @@ -727,9 +726,9 @@ int Irregular::create_data(int n, int *proclist, int sortflag) memcpy(proc_recv,proc_recv_ordered,nrecv_proc*sizeof(int)); memcpy(num_recv,num_recv_ordered,nrecv_proc*sizeof(int)); - delete [] order; - delete [] proc_recv_ordered; - delete [] num_recv_ordered; + delete[] order; + delete[] proc_recv_ordered; + delete[] num_recv_ordered; } // barrier to ensure all MPI_ANY_SOURCE messages are received @@ -900,9 +899,9 @@ int Irregular::create_data_grouped(int n, int *procs, int sortflag) memcpy(proc_recv,proc_recv_ordered,nrecv_proc*sizeof(int)); memcpy(num_recv,num_recv_ordered,nrecv_proc*sizeof(int)); - delete [] order; - delete [] proc_recv_ordered; - delete [] num_recv_ordered; + delete[] order; + delete[] proc_recv_ordered; + delete[] num_recv_ordered; } // barrier to ensure all MPI_ANY_SOURCE messages are received From 3edcc9ac007abfba225808d54af0fb677b07e748 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 19 Aug 2024 00:04:50 -0400 Subject: [PATCH 380/499] silence compiler warnings --- src/AMOEBA/amoeba_file.cpp | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/AMOEBA/amoeba_file.cpp b/src/AMOEBA/amoeba_file.cpp index a48af86ffe..c4a9ed81a0 100644 --- a/src/AMOEBA/amoeba_file.cpp +++ b/src/AMOEBA/amoeba_file.cpp @@ -149,8 +149,8 @@ void PairAmoeba::read_prmfile(char *filename) } // skip two lines following section head keyword - fgets(line, MAXLINE, fptr); - fgets(line, MAXLINE, fptr); + (void) fgets(line, MAXLINE, fptr); + (void) fgets(line, MAXLINE, fptr); nline += 2; break; } From 5902d81eca0d8a48aa81e269ff10a6750765209b Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 19 Aug 2024 00:16:50 -0400 Subject: [PATCH 381/499] Revert "use memory create/destroy for allocating MPI objects which prefer 16 byte alignment" This reverts commit 827d4709ac864aa2639faaa4a70b33c389bcbdd8. --- src/irregular.cpp | 42 +++++++++++++++++++++--------------------- 1 file changed, 21 insertions(+), 21 deletions(-) diff --git a/src/irregular.cpp b/src/irregular.cpp index af4cd4478b..01c5ba1bb3 100644 --- a/src/irregular.cpp +++ b/src/irregular.cpp @@ -338,8 +338,8 @@ int Irregular::create_atom(int n, int *sizes, int *proclist, int sortflag) proc_recv = new int[nrecv_proc]; length_recv = new int[nrecv_proc]; - memory->create(request, nrecv_proc, "irregular:request"); - memory->create(status, nrecv_proc, "irregular:status"); + request = new MPI_Request[nrecv_proc]; + status = new MPI_Status[nrecv_proc]; // nsend_proc = # of messages I send @@ -557,15 +557,15 @@ void Irregular::exchange_atom(double *sendbuf, int *sizes, double *recvbuf) void Irregular::destroy_atom() { - delete[] proc_send; - delete[] length_send; - delete[] num_send; - delete[] index_send; - delete[] offset_send; - delete[] proc_recv; - delete[] length_recv; - memory->destroy(request); - memory->destroy(status); + delete [] proc_send; + delete [] length_send; + delete [] num_send; + delete [] index_send; + delete [] offset_send; + delete [] proc_recv; + delete [] length_recv; + delete [] request; + delete [] status; } /* ---------------------------------------------------------------------- @@ -611,8 +611,8 @@ int Irregular::create_data(int n, int *proclist, int sortflag) proc_recv = new int[nrecv_proc]; num_recv = new int[nrecv_proc]; - memory->create(request, nrecv_proc, "irregular:request"); - memory->create(status, nrecv_proc, "irregular:status"); + request = new MPI_Request[nrecv_proc]; + status = new MPI_Status[nrecv_proc]; // work1 = # of datums I send to each proc, including self // nsend_proc = # of procs I send messages to, not including self @@ -980,14 +980,14 @@ void Irregular::exchange_data(char *sendbuf, int nbytes, char *recvbuf) void Irregular::destroy_data() { - delete[] proc_send; - delete[] num_send; - delete[] index_send; - delete[] proc_recv; - delete[] num_recv; - delete[] index_self; - memory->destroy(request); - memory->destroy(status); + delete [] proc_send; + delete [] num_send; + delete [] index_send; + delete [] proc_recv; + delete [] num_recv; + delete [] index_self; + delete [] request; + delete [] status; } /* ---------------------------------------------------------------------- From d39354d569fbd09c5b036d94e8907d5eb361548f Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Sun, 18 Aug 2024 13:20:40 -0600 Subject: [PATCH 382/499] docs: proposal for pdf title page customization --- doc/utils/sphinx-config/conf.py.in | 10 +++++++++- 1 file changed, 9 insertions(+), 1 deletion(-) diff --git a/doc/utils/sphinx-config/conf.py.in b/doc/utils/sphinx-config/conf.py.in index cc003ffa48..8eca64b9e2 100644 --- a/doc/utils/sphinx-config/conf.py.in +++ b/doc/utils/sphinx-config/conf.py.in @@ -299,6 +299,7 @@ latex_elements = { # Additional stuff for the LaTeX preamble. 'preamble': r''' +\usepackage{xcolor} \setcounter{tocdepth}{2} \renewcommand{\sfdefault}{ptm} % Use Times New Roman font for \textrm \renewcommand{\sfdefault}{phv} % Use Helvetica font for \textsf @@ -343,7 +344,14 @@ latex_elements = { \renewcommand*\l@subsection{\@dottedtocline{2}{4.6em}{4.5em}} } \makeatother -''' +''', +'maketitle': r''' +\pagecolor{black} +\color{white} +\sphinxmaketitle +\nopagecolor +\color{black} +''', } # Grouping the document tree into LaTeX files. List of tuples From 67e0af8a1b12051001e030cfd2fc4629569e3a70 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 19 Aug 2024 00:31:24 -0400 Subject: [PATCH 383/499] find LAMMPS python module for force style tests --- unittest/force-styles/CMakeLists.txt | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/unittest/force-styles/CMakeLists.txt b/unittest/force-styles/CMakeLists.txt index f47bb75305..a2a7d47ef2 100644 --- a/unittest/force-styles/CMakeLists.txt +++ b/unittest/force-styles/CMakeLists.txt @@ -64,9 +64,9 @@ endif() # prepare environment for testers if(WIN32) - set(FORCE_TEST_ENVIRONMENT PYTHONPATH=${TEST_INPUT_FOLDER}) + set(FORCE_TEST_ENVIRONMENT PYTHONPATH=${TEST_INPUT_FOLDER}:${LAMMPS_PYTHON_PATH}) else() - set(FORCE_TEST_ENVIRONMENT PYTHONPATH=${TEST_INPUT_FOLDER}:$ENV{PYTHONPATH}) + set(FORCE_TEST_ENVIRONMENT PYTHONPATH=${TEST_INPUT_FOLDER}:${LAMMPS_PYTHON_PATH}:$ENV{PYTHONPATH}) endif() list(APPEND FORCE_TEST_ENVIRONMENT "PYTHONUNBUFFERED=1") list(APPEND FORCE_TEST_ENVIRONMENT "PYTHONDONTWRITEBYTECODE=1") From ca937372f4e1f4fcbdfb650146941a23e5431190 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 19 Aug 2024 00:34:52 -0400 Subject: [PATCH 384/499] fix typo --- unittest/force-styles/CMakeLists.txt | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/unittest/force-styles/CMakeLists.txt b/unittest/force-styles/CMakeLists.txt index a2a7d47ef2..4e757b4703 100644 --- a/unittest/force-styles/CMakeLists.txt +++ b/unittest/force-styles/CMakeLists.txt @@ -64,9 +64,9 @@ endif() # prepare environment for testers if(WIN32) - set(FORCE_TEST_ENVIRONMENT PYTHONPATH=${TEST_INPUT_FOLDER}:${LAMMPS_PYTHON_PATH}) + set(FORCE_TEST_ENVIRONMENT PYTHONPATH=${TEST_INPUT_FOLDER}:${LAMMPS_PYTHON_DIR}) else() - set(FORCE_TEST_ENVIRONMENT PYTHONPATH=${TEST_INPUT_FOLDER}:${LAMMPS_PYTHON_PATH}:$ENV{PYTHONPATH}) + set(FORCE_TEST_ENVIRONMENT PYTHONPATH=${TEST_INPUT_FOLDER}:${LAMMPS_PYTHON_DIR}:$ENV{PYTHONPATH}) endif() list(APPEND FORCE_TEST_ENVIRONMENT "PYTHONUNBUFFERED=1") list(APPEND FORCE_TEST_ENVIRONMENT "PYTHONDONTWRITEBYTECODE=1") From 1afa56e0da21cc8639dc023b29a040888b06bfcc Mon Sep 17 00:00:00 2001 From: Jacob Gissinger Date: Sun, 18 Aug 2024 22:39:01 -0600 Subject: [PATCH 385/499] expand_type_int: optional flag to check types verifying type could probably be default, except for historical reasons would involve removing redundant checks after calling routine --- src/EXTRA-PAIR/pair_e3b.cpp | 2 +- src/FEP/pair_lj_cut_tip4p_long_soft.cpp | 8 +++--- src/FEP/pair_tip4p_long_soft.cpp | 8 +++--- src/KSPACE/pair_lj_cut_tip4p_long.cpp | 8 +++--- src/KSPACE/pair_lj_long_tip4p_long.cpp | 8 +++--- src/KSPACE/pair_tip4p_long.cpp | 8 +++--- src/MOLECULE/pair_lj_cut_tip4p_cut.cpp | 8 +++--- src/MOLECULE/pair_tip4p_cut.cpp | 8 +++--- src/utils.cpp | 35 +++++++++++++++++++++---- src/utils.h | 3 ++- 10 files changed, 61 insertions(+), 35 deletions(-) diff --git a/src/EXTRA-PAIR/pair_e3b.cpp b/src/EXTRA-PAIR/pair_e3b.cpp index a6c42c2198..a6f0e218bb 100644 --- a/src/EXTRA-PAIR/pair_e3b.cpp +++ b/src/EXTRA-PAIR/pair_e3b.cpp @@ -388,7 +388,7 @@ void PairE3B::coeff(int narg, char **arg) if (narg < 4) error->all(FLERR, "There must be at least one keyword given to pair_coeff"); if (typeO_str.size() > 0) - typeO = utils::expand_type_int(FLERR, typeO_str, Atom::ATOM, lmp); + typeO = utils::expand_type_int(FLERR, typeO_str, Atom::ATOM, lmp, 1); // clear setflag since coeff() called once with I,J = * * int n = atom->ntypes; diff --git a/src/FEP/pair_lj_cut_tip4p_long_soft.cpp b/src/FEP/pair_lj_cut_tip4p_long_soft.cpp index c9d3f6d72a..8309939227 100644 --- a/src/FEP/pair_lj_cut_tip4p_long_soft.cpp +++ b/src/FEP/pair_lj_cut_tip4p_long_soft.cpp @@ -441,10 +441,10 @@ void PairLJCutTIP4PLongSoft::coeff(int narg, char **arg) // and the types are already set and the strings are empty. if (typeO_str.size() > 0) { - typeO = utils::expand_type_int(FLERR, typeO_str, Atom::ATOM, lmp); - typeH = utils::expand_type_int(FLERR, typeH_str, Atom::ATOM, lmp); - typeB = utils::expand_type_int(FLERR, typeB_str, Atom::BOND, lmp); - typeA = utils::expand_type_int(FLERR, typeA_str, Atom::ANGLE, lmp); + typeO = utils::expand_type_int(FLERR, typeO_str, Atom::ATOM, lmp, 1); + typeH = utils::expand_type_int(FLERR, typeH_str, Atom::ATOM, lmp, 1); + typeB = utils::expand_type_int(FLERR, typeB_str, Atom::BOND, lmp, 1); + typeA = utils::expand_type_int(FLERR, typeA_str, Atom::ANGLE, lmp, 1); } PairLJCutCoulLongSoft::coeff(narg, arg); diff --git a/src/FEP/pair_tip4p_long_soft.cpp b/src/FEP/pair_tip4p_long_soft.cpp index 1ff4868928..35e2972898 100644 --- a/src/FEP/pair_tip4p_long_soft.cpp +++ b/src/FEP/pair_tip4p_long_soft.cpp @@ -398,10 +398,10 @@ void PairTIP4PLongSoft::coeff(int narg, char **arg) // and the types are already set and the strings are empty. if (typeO_str.size() > 0) { - typeO = utils::expand_type_int(FLERR, typeO_str, Atom::ATOM, lmp); - typeH = utils::expand_type_int(FLERR, typeH_str, Atom::ATOM, lmp); - typeB = utils::expand_type_int(FLERR, typeB_str, Atom::BOND, lmp); - typeA = utils::expand_type_int(FLERR, typeA_str, Atom::ANGLE, lmp); + typeO = utils::expand_type_int(FLERR, typeO_str, Atom::ATOM, lmp, 1); + typeH = utils::expand_type_int(FLERR, typeH_str, Atom::ATOM, lmp, 1); + typeB = utils::expand_type_int(FLERR, typeB_str, Atom::BOND, lmp, 1); + typeA = utils::expand_type_int(FLERR, typeA_str, Atom::ANGLE, lmp, 1); } PairCoulLongSoft::coeff(narg, arg); diff --git a/src/KSPACE/pair_lj_cut_tip4p_long.cpp b/src/KSPACE/pair_lj_cut_tip4p_long.cpp index 8a3d869595..f72e8c42f8 100644 --- a/src/KSPACE/pair_lj_cut_tip4p_long.cpp +++ b/src/KSPACE/pair_lj_cut_tip4p_long.cpp @@ -455,10 +455,10 @@ void PairLJCutTIP4PLong::coeff(int narg, char **arg) // and the types are already set and the strings are empty. if (typeO_str.size() > 0) { - typeO = utils::expand_type_int(FLERR, typeO_str, Atom::ATOM, lmp); - typeH = utils::expand_type_int(FLERR, typeH_str, Atom::ATOM, lmp); - typeB = utils::expand_type_int(FLERR, typeB_str, Atom::BOND, lmp); - typeA = utils::expand_type_int(FLERR, typeA_str, Atom::ANGLE, lmp); + typeO = utils::expand_type_int(FLERR, typeO_str, Atom::ATOM, lmp, 1); + typeH = utils::expand_type_int(FLERR, typeH_str, Atom::ATOM, lmp, 1); + typeB = utils::expand_type_int(FLERR, typeB_str, Atom::BOND, lmp, 1); + typeA = utils::expand_type_int(FLERR, typeA_str, Atom::ANGLE, lmp, 1); } PairLJCutCoulLong::coeff(narg, arg); diff --git a/src/KSPACE/pair_lj_long_tip4p_long.cpp b/src/KSPACE/pair_lj_long_tip4p_long.cpp index 9b460d9636..fe3671f21b 100644 --- a/src/KSPACE/pair_lj_long_tip4p_long.cpp +++ b/src/KSPACE/pair_lj_long_tip4p_long.cpp @@ -1472,10 +1472,10 @@ void PairLJLongTIP4PLong::coeff(int narg, char **arg) // and the types are already set and the strings are empty. if (typeO_str.size() > 0) { - typeO = utils::expand_type_int(FLERR, typeO_str, Atom::ATOM, lmp); - typeH = utils::expand_type_int(FLERR, typeH_str, Atom::ATOM, lmp); - typeB = utils::expand_type_int(FLERR, typeB_str, Atom::BOND, lmp); - typeA = utils::expand_type_int(FLERR, typeA_str, Atom::ANGLE, lmp); + typeO = utils::expand_type_int(FLERR, typeO_str, Atom::ATOM, lmp, 1); + typeH = utils::expand_type_int(FLERR, typeH_str, Atom::ATOM, lmp, 1); + typeB = utils::expand_type_int(FLERR, typeB_str, Atom::BOND, lmp, 1); + typeA = utils::expand_type_int(FLERR, typeA_str, Atom::ANGLE, lmp, 1); } PairLJLongCoulLong::coeff(narg, arg); diff --git a/src/KSPACE/pair_tip4p_long.cpp b/src/KSPACE/pair_tip4p_long.cpp index 7c290bbf8a..cd2b1f6af3 100644 --- a/src/KSPACE/pair_tip4p_long.cpp +++ b/src/KSPACE/pair_tip4p_long.cpp @@ -411,10 +411,10 @@ void PairTIP4PLong::coeff(int narg, char **arg) // and the types are already set and the strings are empty. if (typeO_str.size() > 0) { - typeO = utils::expand_type_int(FLERR, typeO_str, Atom::ATOM, lmp); - typeH = utils::expand_type_int(FLERR, typeH_str, Atom::ATOM, lmp); - typeB = utils::expand_type_int(FLERR, typeB_str, Atom::BOND, lmp); - typeA = utils::expand_type_int(FLERR, typeA_str, Atom::ANGLE, lmp); + typeO = utils::expand_type_int(FLERR, typeO_str, Atom::ATOM, lmp, 1); + typeH = utils::expand_type_int(FLERR, typeH_str, Atom::ATOM, lmp, 1); + typeB = utils::expand_type_int(FLERR, typeB_str, Atom::BOND, lmp, 1); + typeA = utils::expand_type_int(FLERR, typeA_str, Atom::ANGLE, lmp, 1); } PairCoulLong::coeff(narg, arg); diff --git a/src/MOLECULE/pair_lj_cut_tip4p_cut.cpp b/src/MOLECULE/pair_lj_cut_tip4p_cut.cpp index 7f968c1424..f4ddad5f70 100644 --- a/src/MOLECULE/pair_lj_cut_tip4p_cut.cpp +++ b/src/MOLECULE/pair_lj_cut_tip4p_cut.cpp @@ -465,10 +465,10 @@ void PairLJCutTIP4PCut::coeff(int narg, char **arg) // and the types are already set and the strings are empty. if (typeO_str.size() > 0) { - typeO = utils::expand_type_int(FLERR, typeO_str, Atom::ATOM, lmp); - typeH = utils::expand_type_int(FLERR, typeH_str, Atom::ATOM, lmp); - typeB = utils::expand_type_int(FLERR, typeB_str, Atom::BOND, lmp); - typeA = utils::expand_type_int(FLERR, typeA_str, Atom::ANGLE, lmp); + typeO = utils::expand_type_int(FLERR, typeO_str, Atom::ATOM, lmp, 1); + typeH = utils::expand_type_int(FLERR, typeH_str, Atom::ATOM, lmp, 1); + typeB = utils::expand_type_int(FLERR, typeB_str, Atom::BOND, lmp, 1); + typeA = utils::expand_type_int(FLERR, typeA_str, Atom::ANGLE, lmp, 1); } int ilo,ihi,jlo,jhi; diff --git a/src/MOLECULE/pair_tip4p_cut.cpp b/src/MOLECULE/pair_tip4p_cut.cpp index c7e21cd126..f8bced69af 100644 --- a/src/MOLECULE/pair_tip4p_cut.cpp +++ b/src/MOLECULE/pair_tip4p_cut.cpp @@ -400,10 +400,10 @@ void PairTIP4PCut::coeff(int narg, char **arg) // and the types are already set and the strings are empty. if (typeO_str.size() > 0) { - typeO = utils::expand_type_int(FLERR, typeO_str, Atom::ATOM, lmp); - typeH = utils::expand_type_int(FLERR, typeH_str, Atom::ATOM, lmp); - typeB = utils::expand_type_int(FLERR, typeB_str, Atom::BOND, lmp); - typeA = utils::expand_type_int(FLERR, typeA_str, Atom::ANGLE, lmp); + typeO = utils::expand_type_int(FLERR, typeO_str, Atom::ATOM, lmp, 1); + typeH = utils::expand_type_int(FLERR, typeH_str, Atom::ATOM, lmp, 1); + typeB = utils::expand_type_int(FLERR, typeB_str, Atom::BOND, lmp, 1); + typeA = utils::expand_type_int(FLERR, typeA_str, Atom::ANGLE, lmp, 1); } int ilo,ihi,jlo,jhi; diff --git a/src/utils.cpp b/src/utils.cpp index 27d89f1bf5..cbf2a23ae1 100644 --- a/src/utils.cpp +++ b/src/utils.cpp @@ -995,17 +995,42 @@ char *utils::expand_type(const char *file, int line, const std::string &str, int /* ------------------------------------------------------------------------- Expand type string to integer-valued numeric type from labelmap. - Not guaranteed to return a valid type. - For example, type <= 0 or type > Ntypes is checked in calling routine. + Not guaranteed to return a valid type if param verify = 0 (default) + In this case, type <= 0 or type > Ntypes should be checked in calling routine. ------------------------------------------------------------------------- */ int utils::expand_type_int(const char *file, int line, const std::string &str, int mode, - LAMMPS *lmp) + LAMMPS *lmp, int verify) { char *typestr = expand_type(file, line, str, mode, lmp); - int out = inumeric(file, line, typestr ? typestr : str, false, lmp); + int type = inumeric(file, line, typestr ? typestr : str, false, lmp); + if (verify) { + int errorflag = 0; + if (type <= 0) errorflag = 1; + int nmax; + switch (mode) { + case Atom::ATOM: + nmax = lmp->atom->ntypes; + break; + case Atom::BOND: + nmax = lmp->atom->nbondtypes; + break; + case Atom::ANGLE: + nmax = lmp->atom->nangletypes; + break; + case Atom::DIHEDRAL: + nmax = lmp->atom->ndihedraltypes; + break; + case Atom::IMPROPER: + nmax = lmp->atom->nimpropertypes; + break; + } + if (type > nmax) errorflag = 1; + if (errorflag) lmp->error->all(file, line, "{} type {} is out of bounds ({}-{})", + labeltypes[mode], type, 1, nmax); + } delete[] typestr; - return out; + return type; } /* ---------------------------------------------------------------------- diff --git a/src/utils.h b/src/utils.h index 3b85824a68..b7ceca4eb0 100644 --- a/src/utils.h +++ b/src/utils.h @@ -409,7 +409,7 @@ This functions adds the following case to :cpp:func:`utils::bounds() Date: Sun, 18 Aug 2024 23:05:52 -0600 Subject: [PATCH 386/499] expand_type_int verify->bool --- src/EXTRA-PAIR/pair_e3b.cpp | 2 +- src/FEP/pair_lj_cut_tip4p_long_soft.cpp | 8 ++++---- src/FEP/pair_tip4p_long_soft.cpp | 8 ++++---- src/KSPACE/pair_lj_cut_tip4p_long.cpp | 8 ++++---- src/KSPACE/pair_lj_long_tip4p_long.cpp | 8 ++++---- src/KSPACE/pair_tip4p_long.cpp | 8 ++++---- src/MOLECULE/pair_lj_cut_tip4p_cut.cpp | 8 ++++---- src/MOLECULE/pair_tip4p_cut.cpp | 8 ++++---- src/utils.cpp | 2 +- src/utils.h | 2 +- 10 files changed, 31 insertions(+), 31 deletions(-) diff --git a/src/EXTRA-PAIR/pair_e3b.cpp b/src/EXTRA-PAIR/pair_e3b.cpp index a6f0e218bb..cc81cee03f 100644 --- a/src/EXTRA-PAIR/pair_e3b.cpp +++ b/src/EXTRA-PAIR/pair_e3b.cpp @@ -388,7 +388,7 @@ void PairE3B::coeff(int narg, char **arg) if (narg < 4) error->all(FLERR, "There must be at least one keyword given to pair_coeff"); if (typeO_str.size() > 0) - typeO = utils::expand_type_int(FLERR, typeO_str, Atom::ATOM, lmp, 1); + typeO = utils::expand_type_int(FLERR, typeO_str, Atom::ATOM, lmp, true); // clear setflag since coeff() called once with I,J = * * int n = atom->ntypes; diff --git a/src/FEP/pair_lj_cut_tip4p_long_soft.cpp b/src/FEP/pair_lj_cut_tip4p_long_soft.cpp index 8309939227..3cd444d685 100644 --- a/src/FEP/pair_lj_cut_tip4p_long_soft.cpp +++ b/src/FEP/pair_lj_cut_tip4p_long_soft.cpp @@ -441,10 +441,10 @@ void PairLJCutTIP4PLongSoft::coeff(int narg, char **arg) // and the types are already set and the strings are empty. if (typeO_str.size() > 0) { - typeO = utils::expand_type_int(FLERR, typeO_str, Atom::ATOM, lmp, 1); - typeH = utils::expand_type_int(FLERR, typeH_str, Atom::ATOM, lmp, 1); - typeB = utils::expand_type_int(FLERR, typeB_str, Atom::BOND, lmp, 1); - typeA = utils::expand_type_int(FLERR, typeA_str, Atom::ANGLE, lmp, 1); + typeO = utils::expand_type_int(FLERR, typeO_str, Atom::ATOM, lmp, true); + typeH = utils::expand_type_int(FLERR, typeH_str, Atom::ATOM, lmp, true); + typeB = utils::expand_type_int(FLERR, typeB_str, Atom::BOND, lmp, true); + typeA = utils::expand_type_int(FLERR, typeA_str, Atom::ANGLE, lmp, true); } PairLJCutCoulLongSoft::coeff(narg, arg); diff --git a/src/FEP/pair_tip4p_long_soft.cpp b/src/FEP/pair_tip4p_long_soft.cpp index 35e2972898..525112fc89 100644 --- a/src/FEP/pair_tip4p_long_soft.cpp +++ b/src/FEP/pair_tip4p_long_soft.cpp @@ -398,10 +398,10 @@ void PairTIP4PLongSoft::coeff(int narg, char **arg) // and the types are already set and the strings are empty. if (typeO_str.size() > 0) { - typeO = utils::expand_type_int(FLERR, typeO_str, Atom::ATOM, lmp, 1); - typeH = utils::expand_type_int(FLERR, typeH_str, Atom::ATOM, lmp, 1); - typeB = utils::expand_type_int(FLERR, typeB_str, Atom::BOND, lmp, 1); - typeA = utils::expand_type_int(FLERR, typeA_str, Atom::ANGLE, lmp, 1); + typeO = utils::expand_type_int(FLERR, typeO_str, Atom::ATOM, lmp, true); + typeH = utils::expand_type_int(FLERR, typeH_str, Atom::ATOM, lmp, true); + typeB = utils::expand_type_int(FLERR, typeB_str, Atom::BOND, lmp, true); + typeA = utils::expand_type_int(FLERR, typeA_str, Atom::ANGLE, lmp, true); } PairCoulLongSoft::coeff(narg, arg); diff --git a/src/KSPACE/pair_lj_cut_tip4p_long.cpp b/src/KSPACE/pair_lj_cut_tip4p_long.cpp index f72e8c42f8..2420ab9c3d 100644 --- a/src/KSPACE/pair_lj_cut_tip4p_long.cpp +++ b/src/KSPACE/pair_lj_cut_tip4p_long.cpp @@ -455,10 +455,10 @@ void PairLJCutTIP4PLong::coeff(int narg, char **arg) // and the types are already set and the strings are empty. if (typeO_str.size() > 0) { - typeO = utils::expand_type_int(FLERR, typeO_str, Atom::ATOM, lmp, 1); - typeH = utils::expand_type_int(FLERR, typeH_str, Atom::ATOM, lmp, 1); - typeB = utils::expand_type_int(FLERR, typeB_str, Atom::BOND, lmp, 1); - typeA = utils::expand_type_int(FLERR, typeA_str, Atom::ANGLE, lmp, 1); + typeO = utils::expand_type_int(FLERR, typeO_str, Atom::ATOM, lmp, true); + typeH = utils::expand_type_int(FLERR, typeH_str, Atom::ATOM, lmp, true); + typeB = utils::expand_type_int(FLERR, typeB_str, Atom::BOND, lmp, true); + typeA = utils::expand_type_int(FLERR, typeA_str, Atom::ANGLE, lmp, true); } PairLJCutCoulLong::coeff(narg, arg); diff --git a/src/KSPACE/pair_lj_long_tip4p_long.cpp b/src/KSPACE/pair_lj_long_tip4p_long.cpp index fe3671f21b..de561156a3 100644 --- a/src/KSPACE/pair_lj_long_tip4p_long.cpp +++ b/src/KSPACE/pair_lj_long_tip4p_long.cpp @@ -1472,10 +1472,10 @@ void PairLJLongTIP4PLong::coeff(int narg, char **arg) // and the types are already set and the strings are empty. if (typeO_str.size() > 0) { - typeO = utils::expand_type_int(FLERR, typeO_str, Atom::ATOM, lmp, 1); - typeH = utils::expand_type_int(FLERR, typeH_str, Atom::ATOM, lmp, 1); - typeB = utils::expand_type_int(FLERR, typeB_str, Atom::BOND, lmp, 1); - typeA = utils::expand_type_int(FLERR, typeA_str, Atom::ANGLE, lmp, 1); + typeO = utils::expand_type_int(FLERR, typeO_str, Atom::ATOM, lmp, true); + typeH = utils::expand_type_int(FLERR, typeH_str, Atom::ATOM, lmp, true); + typeB = utils::expand_type_int(FLERR, typeB_str, Atom::BOND, lmp, true); + typeA = utils::expand_type_int(FLERR, typeA_str, Atom::ANGLE, lmp, true); } PairLJLongCoulLong::coeff(narg, arg); diff --git a/src/KSPACE/pair_tip4p_long.cpp b/src/KSPACE/pair_tip4p_long.cpp index cd2b1f6af3..0608968fdf 100644 --- a/src/KSPACE/pair_tip4p_long.cpp +++ b/src/KSPACE/pair_tip4p_long.cpp @@ -411,10 +411,10 @@ void PairTIP4PLong::coeff(int narg, char **arg) // and the types are already set and the strings are empty. if (typeO_str.size() > 0) { - typeO = utils::expand_type_int(FLERR, typeO_str, Atom::ATOM, lmp, 1); - typeH = utils::expand_type_int(FLERR, typeH_str, Atom::ATOM, lmp, 1); - typeB = utils::expand_type_int(FLERR, typeB_str, Atom::BOND, lmp, 1); - typeA = utils::expand_type_int(FLERR, typeA_str, Atom::ANGLE, lmp, 1); + typeO = utils::expand_type_int(FLERR, typeO_str, Atom::ATOM, lmp, true); + typeH = utils::expand_type_int(FLERR, typeH_str, Atom::ATOM, lmp, true); + typeB = utils::expand_type_int(FLERR, typeB_str, Atom::BOND, lmp, true); + typeA = utils::expand_type_int(FLERR, typeA_str, Atom::ANGLE, lmp, true); } PairCoulLong::coeff(narg, arg); diff --git a/src/MOLECULE/pair_lj_cut_tip4p_cut.cpp b/src/MOLECULE/pair_lj_cut_tip4p_cut.cpp index f4ddad5f70..b8946b67f4 100644 --- a/src/MOLECULE/pair_lj_cut_tip4p_cut.cpp +++ b/src/MOLECULE/pair_lj_cut_tip4p_cut.cpp @@ -465,10 +465,10 @@ void PairLJCutTIP4PCut::coeff(int narg, char **arg) // and the types are already set and the strings are empty. if (typeO_str.size() > 0) { - typeO = utils::expand_type_int(FLERR, typeO_str, Atom::ATOM, lmp, 1); - typeH = utils::expand_type_int(FLERR, typeH_str, Atom::ATOM, lmp, 1); - typeB = utils::expand_type_int(FLERR, typeB_str, Atom::BOND, lmp, 1); - typeA = utils::expand_type_int(FLERR, typeA_str, Atom::ANGLE, lmp, 1); + typeO = utils::expand_type_int(FLERR, typeO_str, Atom::ATOM, lmp, true); + typeH = utils::expand_type_int(FLERR, typeH_str, Atom::ATOM, lmp, true); + typeB = utils::expand_type_int(FLERR, typeB_str, Atom::BOND, lmp, true); + typeA = utils::expand_type_int(FLERR, typeA_str, Atom::ANGLE, lmp, true); } int ilo,ihi,jlo,jhi; diff --git a/src/MOLECULE/pair_tip4p_cut.cpp b/src/MOLECULE/pair_tip4p_cut.cpp index f8bced69af..c914cb0ec0 100644 --- a/src/MOLECULE/pair_tip4p_cut.cpp +++ b/src/MOLECULE/pair_tip4p_cut.cpp @@ -400,10 +400,10 @@ void PairTIP4PCut::coeff(int narg, char **arg) // and the types are already set and the strings are empty. if (typeO_str.size() > 0) { - typeO = utils::expand_type_int(FLERR, typeO_str, Atom::ATOM, lmp, 1); - typeH = utils::expand_type_int(FLERR, typeH_str, Atom::ATOM, lmp, 1); - typeB = utils::expand_type_int(FLERR, typeB_str, Atom::BOND, lmp, 1); - typeA = utils::expand_type_int(FLERR, typeA_str, Atom::ANGLE, lmp, 1); + typeO = utils::expand_type_int(FLERR, typeO_str, Atom::ATOM, lmp, true); + typeH = utils::expand_type_int(FLERR, typeH_str, Atom::ATOM, lmp, true); + typeB = utils::expand_type_int(FLERR, typeB_str, Atom::BOND, lmp, true); + typeA = utils::expand_type_int(FLERR, typeA_str, Atom::ANGLE, lmp, true); } int ilo,ihi,jlo,jhi; diff --git a/src/utils.cpp b/src/utils.cpp index cbf2a23ae1..dc6ee459a7 100644 --- a/src/utils.cpp +++ b/src/utils.cpp @@ -1000,7 +1000,7 @@ char *utils::expand_type(const char *file, int line, const std::string &str, int ------------------------------------------------------------------------- */ int utils::expand_type_int(const char *file, int line, const std::string &str, int mode, - LAMMPS *lmp, int verify) + LAMMPS *lmp, bool verify) { char *typestr = expand_type(file, line, str, mode, lmp); int type = inumeric(file, line, typestr ? typestr : str, false, lmp); diff --git a/src/utils.h b/src/utils.h index b7ceca4eb0..329479da97 100644 --- a/src/utils.h +++ b/src/utils.h @@ -409,7 +409,7 @@ This functions adds the following case to :cpp:func:`utils::bounds() Date: Mon, 19 Aug 2024 01:10:01 -0400 Subject: [PATCH 387/499] revert back to old layout. looks better with HTML. --- doc/src/About.rst | 71 -------------------------------------------- doc/src/Manual.rst | 73 ++++++++++++++++++++++++++++++++++++++++++++-- 2 files changed, 70 insertions(+), 74 deletions(-) delete mode 100644 doc/src/About.rst diff --git a/doc/src/About.rst b/doc/src/About.rst deleted file mode 100644 index a5ba4c52f6..0000000000 --- a/doc/src/About.rst +++ /dev/null @@ -1,71 +0,0 @@ -About LAMMPS and this manual -============================ - -LAMMPS stands for **L**\ arge-scale **A**\ tomic/**M**\ olecular -**M**\ assively **P**\ arallel **S**\ imulator. - -LAMMPS is a classical molecular dynamics simulation code focusing on -materials modeling. It was designed to run efficiently on parallel -computers and to be easy to extend and modify. Originally developed at -Sandia National Laboratories, a US Department of Energy facility, LAMMPS -now includes contributions from many research groups and individuals -from many institutions. Most of the funding for LAMMPS has come from -the US Department of Energy (DOE). LAMMPS is open-source software -distributed under the terms of the GNU Public License Version 2 (GPLv2). - -The `LAMMPS website `_ has a variety of information about the -code. It includes links to an online version of this manual, an -`online forum `_ where users can post -questions and discuss LAMMPS, and a `GitHub site -`_ where all LAMMPS development is -coordinated. - ----------- - -The content for this manual is part of the LAMMPS distribution in its -doc directory. - -* The version of the manual on the LAMMPS website corresponds to the - latest LAMMPS feature release. It is available at: - `https://docs.lammps.org/ `_. -* A version of the manual corresponding to the latest LAMMPS stable - release (state of the *stable* branch on GitHub) is available online - at: `https://docs.lammps.org/stable/ - `_ -* A version of the manual with the features most recently added to - LAMMPS (state of the *develop* branch on GitHub) is available at: - `https://docs.lammps.org/latest/ `_ - -If needed, you can build a copy on your local machine of the manual -(HTML pages or PDF file) for the version of LAMMPS you have -downloaded. Follow the steps on the :doc:`Build_manual` page. - -.. only:: html - - If you have difficulties viewing the HTML pages, please :ref:`see this note - ` about compatibility with web browsers. - ------------ - -The manual is organized into three parts: - -1. The :ref:`User Guide ` with information about how - to obtain, configure, compile, install, and use LAMMPS, -2. the :ref:`Programmer Guide ` with - information about how to use the LAMMPS library interface from - different programming languages, how to modify and extend LAMMPS, - the program design, internal programming interfaces, and code - design conventions, -3. the :ref:`Command Reference ` with detailed - descriptions of all input script commands available in LAMMPS. - ----------- - -.. only:: html - - After becoming familiar with LAMMPS, consider bookmarking - :doc:`this page `, since it gives quick access to - tables with links to the documentation for all LAMMPS commands. - -.. _lws: https://www.lammps.org - diff --git a/doc/src/Manual.rst b/doc/src/Manual.rst index 2336f0e44f..33a54cf7aa 100644 --- a/doc/src/Manual.rst +++ b/doc/src/Manual.rst @@ -2,10 +2,77 @@ LAMMPS Documentation (|version| version) ######################################## -.. toctree:: - :maxdepth: 2 +**About LAMMPS and this manual** - About +LAMMPS stands for **L**\ arge-scale **A**\ tomic/**M**\ olecular +**M**\ assively **P**\ arallel **S**\ imulator. + +LAMMPS is a classical molecular dynamics simulation code focusing on +materials modeling. It was designed to run efficiently on parallel +computers and to be easy to extend and modify. Originally developed at +Sandia National Laboratories, a US Department of Energy facility, LAMMPS +now includes contributions from many research groups and individuals +from many institutions. Most of the funding for LAMMPS has come from +the US Department of Energy (DOE). LAMMPS is open-source software +distributed under the terms of the GNU Public License Version 2 (GPLv2). + +The `LAMMPS website `_ has a variety of information about the +code. It includes links to an online version of this manual, an +`online forum `_ where users can post +questions and discuss LAMMPS, and a `GitHub site +`_ where all LAMMPS development is +coordinated. + +---------- + +The content for this manual is part of the LAMMPS distribution in its +doc directory. + +* The version of the manual on the LAMMPS website corresponds to the + latest LAMMPS feature release. It is available at: + `https://docs.lammps.org/ `_. +* A version of the manual corresponding to the latest LAMMPS stable + release (state of the *stable* branch on GitHub) is available online + at: `https://docs.lammps.org/stable/ + `_ +* A version of the manual with the features most recently added to + LAMMPS (state of the *develop* branch on GitHub) is available at: + `https://docs.lammps.org/latest/ `_ + +If needed, you can build a copy on your local machine of the manual +(HTML pages or PDF file) for the version of LAMMPS you have +downloaded. Follow the steps on the :doc:`Build_manual` page. + +.. only:: html + + If you have difficulties viewing the HTML pages, please :ref:`see this note + ` about compatibility with web browsers. + +----------- + +The manual is organized into three parts: + +1. The :ref:`User Guide ` with information about how + to obtain, configure, compile, install, and use LAMMPS, +2. the :ref:`Programmer Guide ` with + information about how to use the LAMMPS library interface from + different programming languages, how to modify and extend LAMMPS, + the program design, internal programming interfaces, and code + design conventions, +3. the :ref:`Command Reference ` with detailed + descriptions of all input script commands available in LAMMPS. + +---------- + +.. only:: html + + After becoming familiar with LAMMPS, consider bookmarking + :doc:`this page `, since it gives quick access to + tables with links to the documentation for all LAMMPS commands. + +.. _lws: https://www.lammps.org + +---------- .. _user_documentation: From 75663ab14bfa6cefbe62cf9750d237d3b31abb15 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 19 Aug 2024 01:21:00 -0400 Subject: [PATCH 388/499] windows hack --- unittest/force-styles/CMakeLists.txt | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/unittest/force-styles/CMakeLists.txt b/unittest/force-styles/CMakeLists.txt index 4e757b4703..89cfef45cb 100644 --- a/unittest/force-styles/CMakeLists.txt +++ b/unittest/force-styles/CMakeLists.txt @@ -64,7 +64,7 @@ endif() # prepare environment for testers if(WIN32) - set(FORCE_TEST_ENVIRONMENT PYTHONPATH=${TEST_INPUT_FOLDER}:${LAMMPS_PYTHON_DIR}) + set(FORCE_TEST_ENVIRONMENT PYTHONPATH="${TEST_INPUT_FOLDER}") else() set(FORCE_TEST_ENVIRONMENT PYTHONPATH=${TEST_INPUT_FOLDER}:${LAMMPS_PYTHON_DIR}:$ENV{PYTHONPATH}) endif() From 03df6b276f9a89fdede7e255c2057712f45f1516 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 19 Aug 2024 01:36:08 -0400 Subject: [PATCH 389/499] restore table column tweaks for @rbberger --- doc/src/Commands_compute.rst | 2 +- doc/src/Commands_fix.rst | 2 +- doc/src/Commands_pair.rst | 2 +- 3 files changed, 3 insertions(+), 3 deletions(-) diff --git a/doc/src/Commands_compute.rst b/doc/src/Commands_compute.rst index c97c192944..0cfc5fedab 100644 --- a/doc/src/Commands_compute.rst +++ b/doc/src/Commands_compute.rst @@ -23,7 +23,7 @@ additional letters in parenthesis: g = GPU, i = INTEL, k = KOKKOS, o = OPENMP, t = OPT. .. table_from_list:: - :columns: 5 + :columns: 4 * :doc:`ackland/atom ` * :doc:`adf ` diff --git a/doc/src/Commands_fix.rst b/doc/src/Commands_fix.rst index d5d15d4ebc..c1ca362f4f 100644 --- a/doc/src/Commands_fix.rst +++ b/doc/src/Commands_fix.rst @@ -23,7 +23,7 @@ parenthesis: g = GPU, i = INTEL, k = KOKKOS, o = OPENMP, t = OPT. .. table_from_list:: - :columns: 5 + :columns: 4 * :doc:`accelerate/cos ` * :doc:`acks2/reaxff (k) ` diff --git a/doc/src/Commands_pair.rst b/doc/src/Commands_pair.rst index dcf277b07d..b63e304eee 100644 --- a/doc/src/Commands_pair.rst +++ b/doc/src/Commands_pair.rst @@ -23,7 +23,7 @@ parenthesis: g = GPU, i = INTEL, k = KOKKOS, o = OPENMP, t = OPT. .. table_from_list:: - :columns: 4 + :columns: 3 * :doc:`none ` * :doc:`zero ` From 26096d3399d8bddc36011dfe6a50fba55853e660 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 19 Aug 2024 04:43:57 -0400 Subject: [PATCH 390/499] tweak table widths for smoother display as PDF --- doc/src/Build_development.rst | 2 ++ doc/src/Build_settings.rst | 2 +- doc/src/Developer_plugins.rst | 2 +- doc/src/Developer_unittest.rst | 2 +- doc/src/Developer_updating.rst | 22 ++++++++++++---------- doc/src/Fortran.rst | 4 ++-- doc/src/Howto_tip3p.rst | 4 ++-- doc/src/Howto_tip4p.rst | 4 ++-- doc/src/Howto_tip5p.rst | 4 ++-- doc/src/Modify_gran_sub_mod.rst | 4 +++- doc/src/atom_style.rst | 2 +- doc/src/fitpod_command.rst | 4 ++-- doc/src/mdi.rst | 2 +- doc/src/molecule.rst | 4 ++-- 14 files changed, 34 insertions(+), 28 deletions(-) diff --git a/doc/src/Build_development.rst b/doc/src/Build_development.rst index 832d750d13..9cd938280b 100644 --- a/doc/src/Build_development.rst +++ b/doc/src/Build_development.rst @@ -213,6 +213,7 @@ The output of this command will be looking something like this: The ``ctest`` command has many options, the most important ones are: .. list-table:: + :widths: 20 80 * - Option - Function @@ -336,6 +337,7 @@ paths in the individual source files. The force style test programs have a common set of options: .. list-table:: + :widths: 25 75 * - Option - Function diff --git a/doc/src/Build_settings.rst b/doc/src/Build_settings.rst index 4ab68f4a7d..dc79cc3ed9 100644 --- a/doc/src/Build_settings.rst +++ b/doc/src/Build_settings.rst @@ -308,7 +308,7 @@ LAMMPS system size restrictions .. list-table:: :header-rows: 1 - :widths: auto + :widths: 18 27 28 27 :align: center * - diff --git a/doc/src/Developer_plugins.rst b/doc/src/Developer_plugins.rst index d00982dc63..4cfdc92504 100644 --- a/doc/src/Developer_plugins.rst +++ b/doc/src/Developer_plugins.rst @@ -53,7 +53,7 @@ Members of ``lammpsplugin_t`` .. list-table:: :header-rows: 1 - :widths: auto + :widths: 15 85 * - Member - Description diff --git a/doc/src/Developer_unittest.rst b/doc/src/Developer_unittest.rst index 96144b087d..07ffb0e2d8 100644 --- a/doc/src/Developer_unittest.rst +++ b/doc/src/Developer_unittest.rst @@ -44,7 +44,7 @@ available: .. list-table:: :header-rows: 1 - :widths: auto + :widths: 32 18 50 :align: left * - File name: diff --git a/doc/src/Developer_updating.rst b/doc/src/Developer_updating.rst index f2aa60d6ae..21980be3d8 100644 --- a/doc/src/Developer_updating.rst +++ b/doc/src/Developer_updating.rst @@ -245,36 +245,38 @@ to use scoped enumerators instead. .. list-table:: :header-rows: 1 - :widths: auto + :widths: 23 10 23 10 23 10 * - Symbolic Constant - Value - Symbolic Constant - Value + - Symbolic Constant + - Value * - Atom::GROW + - 0 + - Atom::ATOMIC - 0 - Atom::MAP_NONE - 0 * - Atom::RESTART + - 1 + - Atom::MOLECULAR - 1 - Atom::MAP_ARRAY - 1 * - Atom::BORDER + - 2 + - Atom::TEMPLATE - 2 - Atom::MAP_HASH - 2 - * - Atom::ATOMIC + * - AtomVec::PER_ATOM - 0 - - Atom::MAP_YES - - 3 - * - Atom::MOLECULAR - - 1 - - AtomVec::PER_ATOM - - 0 - * - Atom::TEMPLATE - - 2 - AtomVec::PER_TYPE - 1 + - Atom::MAP_YES + - 3 Old: diff --git a/doc/src/Fortran.rst b/doc/src/Fortran.rst index 3b12ff2117..a1ea9a72df 100644 --- a/doc/src/Fortran.rst +++ b/doc/src/Fortran.rst @@ -1077,7 +1077,7 @@ Procedures Bound to the :f:type:`lammps` Derived Type .. list-table:: :header-rows: 1 - :widths: auto + :widths: 21 20 40 19 * - Style - Type @@ -1167,7 +1167,7 @@ Procedures Bound to the :f:type:`lammps` Derived Type .. list-table:: :header-rows: 1 - :widths: auto + :widths: 20 19 11 11 21 18 * - Style - Type diff --git a/doc/src/Howto_tip3p.rst b/doc/src/Howto_tip3p.rst index 00449d51d3..4b0346ea1a 100644 --- a/doc/src/Howto_tip3p.rst +++ b/doc/src/Howto_tip3p.rst @@ -32,9 +32,9 @@ optimized for a long-range Coulomb solver (e.g. Ewald or PPPM in LAMMPS) model (without fix shake) is desired, for rigid bonds/angles they are ignored. - .. list-table:: +.. list-table:: :header-rows: 1 - :widths: auto + :widths: 38 22 20 20 * - Parameter - TIP3P-CHARMM diff --git a/doc/src/Howto_tip4p.rst b/doc/src/Howto_tip4p.rst index bc6e91b6b0..d1400ec479 100644 --- a/doc/src/Howto_tip4p.rst +++ b/doc/src/Howto_tip4p.rst @@ -70,9 +70,9 @@ parameters adjusted for use with a long-range Coulombic solver OM distance is specified in the :doc:`pair_style ` command, not as part of the pair coefficients. - .. list-table:: +.. list-table:: :header-rows: 1 - :widths: auto + :widths: 36 19 13 15 17 * - Parameter - TIP4P (original) diff --git a/doc/src/Howto_tip5p.rst b/doc/src/Howto_tip5p.rst index 4bb9754875..438e8b4088 100644 --- a/doc/src/Howto_tip5p.rst +++ b/doc/src/Howto_tip5p.rst @@ -32,9 +32,9 @@ The table below lists the force field parameters (in real :doc:`units ` and the TIP5P-E model :ref:`(Rick) ` for use with a long-range Coulombic solver (e.g. Ewald or PPPM in LAMMPS). - .. list-table:: +.. list-table:: :header-rows: 1 - :widths: auto + :widths: 50 25 25 * - Parameter - TIP5P diff --git a/doc/src/Modify_gran_sub_mod.rst b/doc/src/Modify_gran_sub_mod.rst index c70f3e0759..b61046e3c1 100644 --- a/doc/src/Modify_gran_sub_mod.rst +++ b/doc/src/Modify_gran_sub_mod.rst @@ -37,6 +37,7 @@ includes several public variables that describe the geometry/dynamics of the contact such as .. list-table:: + :widths: 25 75 * - ``xi`` and ``xj`` - Positions of the two contacting bodies @@ -64,6 +65,7 @@ GranSubMod classes. All GranSubMod classes share several general methods which m need to be defined .. list-table:: + :widths: 25 75 * - ``mix_coeff()`` - Optional method to define how coefficients are mixed for different atom types. By default, coefficients are mixed using a geometric mean. @@ -78,6 +80,7 @@ Correspondingly, the Heat sub-model has a ``calculate_heat()`` method. Lastly, the Normal sub-model has a few extra optional methods: .. list-table:: + :widths: 25 75 * - ``touch()`` - Tests whether particles are in contact. By default, when particles overlap. @@ -116,7 +119,6 @@ set of files ``gran_sub_mod_custom.h``: protected: double k1, k2, delta_switch; }; - } // namespace Granular_NS } // namespace LAMMPS_NS diff --git a/doc/src/atom_style.rst b/doc/src/atom_style.rst index 7a48234d5f..8e9d1073aa 100644 --- a/doc/src/atom_style.rst +++ b/doc/src/atom_style.rst @@ -103,7 +103,7 @@ the Additional Information section below. .. list-table:: :header-rows: 1 - :widths: auto + :widths: 12 28 18 32 * - Atom style - Attributes diff --git a/doc/src/fitpod_command.rst b/doc/src/fitpod_command.rst index 3b348fa339..de52e0545b 100644 --- a/doc/src/fitpod_command.rst +++ b/doc/src/fitpod_command.rst @@ -44,7 +44,7 @@ file (i.e. ``Ta_param.pod``) .. list-table:: :header-rows: 1 - :widths: auto + :widths: 40 9 10 41 * - Keyword - Default @@ -139,7 +139,7 @@ in the example above): .. list-table:: :header-rows: 1 - :widths: auto + :widths: 38 9 10 43 * - Keyword - Default diff --git a/doc/src/mdi.rst b/doc/src/mdi.rst index cdb5e432cc..a55a3b8838 100644 --- a/doc/src/mdi.rst +++ b/doc/src/mdi.rst @@ -101,7 +101,7 @@ letter perform actions. Commands that start with "@" are MDI "node" commands, which are described further below. .. list-table:: - :widths: 20 80 + :widths: 33 67 :header-rows: 1 * - Command name diff --git a/doc/src/molecule.rst b/doc/src/molecule.rst index 55972d79bb..903084379b 100644 --- a/doc/src/molecule.rst +++ b/doc/src/molecule.rst @@ -194,9 +194,9 @@ appear if the value(s) are different than the default, except when defining a *body* particle, which requires setting the number of *atoms* to 1, and setting the *inertia* in a specific section (see below). - .. list-table:: +.. list-table:: :header-rows: 1 - :widths: auto + :widths: 20 13 42 15 * - Number(s) - Keyword From 2cda355a9244ab3d3a000cf6bcfe01c7027cf0f5 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 19 Aug 2024 04:45:32 -0400 Subject: [PATCH 391/499] restore to original for windows --- unittest/force-styles/CMakeLists.txt | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/unittest/force-styles/CMakeLists.txt b/unittest/force-styles/CMakeLists.txt index 89cfef45cb..043b628fd3 100644 --- a/unittest/force-styles/CMakeLists.txt +++ b/unittest/force-styles/CMakeLists.txt @@ -64,7 +64,7 @@ endif() # prepare environment for testers if(WIN32) - set(FORCE_TEST_ENVIRONMENT PYTHONPATH="${TEST_INPUT_FOLDER}") + set(FORCE_TEST_ENVIRONMENT PYTHONPATH=${TEST_INPUT_FOLDER}) else() set(FORCE_TEST_ENVIRONMENT PYTHONPATH=${TEST_INPUT_FOLDER}:${LAMMPS_PYTHON_DIR}:$ENV{PYTHONPATH}) endif() From a46c427de7575cab21bcaf2e1c495401ddb5376d Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 19 Aug 2024 08:45:56 -0400 Subject: [PATCH 392/499] spelling --- doc/src/Intro_nonfeatures.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/doc/src/Intro_nonfeatures.rst b/doc/src/Intro_nonfeatures.rst index 27888fe2c8..d1e206fb33 100644 --- a/doc/src/Intro_nonfeatures.rst +++ b/doc/src/Intro_nonfeatures.rst @@ -82,7 +82,7 @@ Here are suggestions on how to perform these tasks: command and pass them to an external program, `FFmpeg `_, to generate movies from them. The :ref:`LAMMPS-GUI tool ` has an *Snapshot Image Viewer* - which uses :doc:`dump image ` and alows to modify the + which uses :doc:`dump image ` and allows to modify the visualization settings interactively. It also has a *Slide Show* feature where images created by :doc:`dump image ` are collected during a simulation and can be animated interactively or From 1bd6ba2b19b01093a039480efc0f7ae29f0f42f6 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 19 Aug 2024 13:28:01 -0400 Subject: [PATCH 393/499] remove redundant navigation --- doc/src/Commands_all.rst | 2 +- doc/src/Commands_bond.rst | 16 ---------------- doc/src/Commands_compute.rst | 16 ---------------- doc/src/Commands_dump.rst | 16 ---------------- doc/src/Commands_fix.rst | 16 ---------------- doc/src/Commands_kspace.rst | 16 ---------------- doc/src/Commands_pair.rst | 16 ---------------- 7 files changed, 1 insertion(+), 97 deletions(-) diff --git a/doc/src/Commands_all.rst b/doc/src/Commands_all.rst index 5a8e4b2035..58623401f3 100644 --- a/doc/src/Commands_all.rst +++ b/doc/src/Commands_all.rst @@ -1,7 +1,7 @@ .. only:: html .. table_from_list:: - :columns: 3 + :columns: 5 * :doc:`General commands ` * :doc:`Fix styles ` diff --git a/doc/src/Commands_bond.rst b/doc/src/Commands_bond.rst index 12d62963a8..3be40a6158 100644 --- a/doc/src/Commands_bond.rst +++ b/doc/src/Commands_bond.rst @@ -1,19 +1,3 @@ -.. only:: html - - .. table_from_list:: - :columns: 3 - - * :doc:`General commands ` - * :doc:`Fix styles ` - * :doc:`Compute styles ` - * :doc:`Pair styles ` - * :ref:`Bond styles ` - * :ref:`Angle styles ` - * :ref:`Dihedral styles ` - * :ref:`Improper styles ` - * :doc:`KSpace styles ` - * :doc:`Dump styles ` - .. _bond: Bond styles diff --git a/doc/src/Commands_compute.rst b/doc/src/Commands_compute.rst index 0cfc5fedab..fd68ce3e39 100644 --- a/doc/src/Commands_compute.rst +++ b/doc/src/Commands_compute.rst @@ -1,19 +1,3 @@ -.. only:: html - - .. table_from_list:: - :columns: 3 - - * :doc:`General commands ` - * :doc:`Fix styles ` - * :doc:`Compute styles ` - * :doc:`Pair styles ` - * :ref:`Bond styles ` - * :ref:`Angle styles ` - * :ref:`Dihedral styles ` - * :ref:`Improper styles ` - * :doc:`KSpace styles ` - * :doc:`Dump styles ` - Compute styles ============== diff --git a/doc/src/Commands_dump.rst b/doc/src/Commands_dump.rst index 0b3b27a92c..86dab8b731 100644 --- a/doc/src/Commands_dump.rst +++ b/doc/src/Commands_dump.rst @@ -1,19 +1,3 @@ -.. only:: html - - .. table_from_list:: - :columns: 3 - - * :doc:`General commands ` - * :doc:`Fix styles ` - * :doc:`Compute styles ` - * :doc:`Pair styles ` - * :ref:`Bond styles ` - * :ref:`Angle styles ` - * :ref:`Dihedral styles ` - * :ref:`Improper styles ` - * :doc:`KSpace styles ` - * :doc:`Dump styles ` - Dump styles =========== diff --git a/doc/src/Commands_fix.rst b/doc/src/Commands_fix.rst index c1ca362f4f..d9febcc289 100644 --- a/doc/src/Commands_fix.rst +++ b/doc/src/Commands_fix.rst @@ -1,19 +1,3 @@ -.. only:: html - - .. table_from_list:: - :columns: 3 - - * :doc:`General commands ` - * :doc:`Fix styles ` - * :doc:`Compute styles ` - * :doc:`Pair styles ` - * :ref:`Bond styles ` - * :ref:`Angle styles ` - * :ref:`Dihedral styles ` - * :ref:`Improper styles ` - * :doc:`KSpace styles ` - * :doc:`Dump styles ` - Fix styles ========== diff --git a/doc/src/Commands_kspace.rst b/doc/src/Commands_kspace.rst index e2fa49eccd..0d9b34a2cc 100644 --- a/doc/src/Commands_kspace.rst +++ b/doc/src/Commands_kspace.rst @@ -1,19 +1,3 @@ -.. only:: html - - .. table_from_list:: - :columns: 3 - - * :doc:`General commands ` - * :doc:`Fix styles ` - * :doc:`Compute styles ` - * :doc:`Pair styles ` - * :ref:`Bond styles ` - * :ref:`Angle styles ` - * :ref:`Dihedral styles ` - * :ref:`Improper styles ` - * :doc:`KSpace styles ` - * :doc:`Dump styles ` - KSpace styles ============= diff --git a/doc/src/Commands_pair.rst b/doc/src/Commands_pair.rst index b63e304eee..dfed8f7485 100644 --- a/doc/src/Commands_pair.rst +++ b/doc/src/Commands_pair.rst @@ -1,19 +1,3 @@ -.. only:: html - - .. table_from_list:: - :columns: 3 - - * :doc:`General commands ` - * :doc:`Fix styles ` - * :doc:`Compute styles ` - * :doc:`Pair styles ` - * :ref:`Bond styles ` - * :ref:`Angle styles ` - * :ref:`Dihedral styles ` - * :ref:`Improper styles ` - * :doc:`KSpace styles ` - * :doc:`Dump styles ` - Pair styles =========== From 4c6beb548e4799c9f7a4ba2e212c44b66be4428c Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 19 Aug 2024 16:26:38 -0400 Subject: [PATCH 394/499] white on black title. Make page 1 show up in PDF sidebar --- doc/src/Manual.rst | 7 ++++++- doc/utils/sphinx-config/conf.py.in | 2 ++ 2 files changed, 8 insertions(+), 1 deletion(-) diff --git a/doc/src/Manual.rst b/doc/src/Manual.rst index 33a54cf7aa..17e61c97be 100644 --- a/doc/src/Manual.rst +++ b/doc/src/Manual.rst @@ -2,7 +2,12 @@ LAMMPS Documentation (|version| version) ######################################## -**About LAMMPS and this manual** +.. toctree:: + :caption: About LAMMPS + +**************************** +About LAMMPS and this manual +**************************** LAMMPS stands for **L**\ arge-scale **A**\ tomic/**M**\ olecular **M**\ assively **P**\ arallel **S**\ imulator. diff --git a/doc/utils/sphinx-config/conf.py.in b/doc/utils/sphinx-config/conf.py.in index a29ba618ae..f6db25bea8 100644 --- a/doc/utils/sphinx-config/conf.py.in +++ b/doc/utils/sphinx-config/conf.py.in @@ -301,6 +301,7 @@ latex_elements = { 'preamble': r''' \usepackage{xcolor} \setcounter{tocdepth}{2} +\setcounter{part}{-1} \renewcommand{\sfdefault}{ptm} % Use Times New Roman font for \textrm \renewcommand{\sfdefault}{phv} % Use Helvetica font for \textsf \usepackage[columns=1]{idxlayout} % create index with only one column @@ -339,6 +340,7 @@ latex_elements = { % Make ToC number fields wider to accommodate sections with >= 100 subsections % or >= 10 subsections with >= 10 subsubsections \makeatletter +% reset chapter counter for each part \@addtoreset{chapter}{part} \renewcommand*{\sphinxtableofcontentshook}{% \renewcommand*\l@section{\@dottedtocline{1}{1.5em}{3.1em}} From 71d102402f10b0988ddd4ad401bc915794cf03c2 Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Mon, 19 Aug 2024 15:44:23 -0500 Subject: [PATCH 395/499] Added a paragraph to describe the regression-tests tool in Tools.rst --- doc/src/Tools.rst | 24 ++++++++++++++++++++++++ 1 file changed, 24 insertions(+) diff --git a/doc/src/Tools.rst b/doc/src/Tools.rst index 9bc9c935a7..86657fec1f 100644 --- a/doc/src/Tools.rst +++ b/doc/src/Tools.rst @@ -96,6 +96,7 @@ Miscellaneous tools * :ref:`LAMMPS GUI ` * :ref:`LAMMPS magic patterns for file(1) ` * :ref:`Offline build tool ` + * :ref:`Regression tests ` * :ref:`singularity/apptainer ` * :ref:`SWIG interface ` * :ref:`vim ` @@ -1180,6 +1181,29 @@ README for more info on Pizza.py and how to use these scripts. ---------- +.. _regression: + +Regression tests tool +-------------------------- + +The regression-tests subdirectory contains a tool for performing regression +tests with a given LAMMPS binary. The tool launches the LAMMPS binary with +any given input script under one of the `examples` subfolders, and compares +the thermo output in the generated log file with those in the provided log file +with the same number of processors ub the same subfolder. If the differences +between the actual and reference values are within specified tolerances, +the test is considered passed. For each test batch, that is, a set of example +input scripts, the mpirun command, the LAMMPS command line arguments, +and the tolerances for individual thermo quantites can be specified +in a configuration file in YAML format. + +The tool also reports if and how the run fails, and if a reference log file +is missing. See the README file for more information. + +This tool was written by Trung Nguyen at U of Chicago (ndactrung at gmail.com). + +---------- + .. _replica: replica tool From 7fadaf08b2cf5ecd77c5e3208763979218ea2e89 Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Mon, 19 Aug 2024 15:53:13 -0500 Subject: [PATCH 396/499] Made the tool name and the subfolder consistent --- doc/src/Tools.rst | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/doc/src/Tools.rst b/doc/src/Tools.rst index 86657fec1f..fea4503fb7 100644 --- a/doc/src/Tools.rst +++ b/doc/src/Tools.rst @@ -96,7 +96,7 @@ Miscellaneous tools * :ref:`LAMMPS GUI ` * :ref:`LAMMPS magic patterns for file(1) ` * :ref:`Offline build tool ` - * :ref:`Regression tests ` + * :ref:`regression tests ` * :ref:`singularity/apptainer ` * :ref:`SWIG interface ` * :ref:`vim ` @@ -1183,7 +1183,7 @@ README for more info on Pizza.py and how to use these scripts. .. _regression: -Regression tests tool +regression tests tool -------------------------- The regression-tests subdirectory contains a tool for performing regression From 2f6ac590b007318ced5a87b509a30a00454c6fe4 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 19 Aug 2024 17:59:13 -0400 Subject: [PATCH 397/499] spelling and cosmetic stuff --- doc/src/Tools.rst | 27 +++++++++++---------- doc/utils/sphinx-config/false_positives.txt | 1 + tools/README | 1 + 3 files changed, 16 insertions(+), 13 deletions(-) diff --git a/doc/src/Tools.rst b/doc/src/Tools.rst index cba45dc9e3..6c12baf967 100644 --- a/doc/src/Tools.rst +++ b/doc/src/Tools.rst @@ -96,7 +96,7 @@ Miscellaneous tools * :ref:`LAMMPS-GUI ` * :ref:`LAMMPS magic patterns for file(1) ` * :ref:`Offline build tool ` - * :ref:`regression tests ` + * :ref:`Regression tester ` * :ref:`singularity/apptainer ` * :ref:`SWIG interface ` * :ref:`valgrind ` @@ -994,19 +994,20 @@ README for more info on Pizza.py and how to use these scripts. .. _regression: -regression tests tool --------------------------- +Regression tester tool +---------------------- -The regression-tests subdirectory contains a tool for performing regression -tests with a given LAMMPS binary. The tool launches the LAMMPS binary with -any given input script under one of the `examples` subfolders, and compares -the thermo output in the generated log file with those in the provided log file -with the same number of processors ub the same subfolder. If the differences -between the actual and reference values are within specified tolerances, -the test is considered passed. For each test batch, that is, a set of example -input scripts, the mpirun command, the LAMMPS command line arguments, -and the tolerances for individual thermo quantites can be specified -in a configuration file in YAML format. +The regression-tests subdirectory contains a tool for performing +regression tests with a given LAMMPS binary. The tool launches the +LAMMPS binary with any given input script under one of the `examples` +subdirectories, and compares the thermo output in the generated log file +with those in the provided log file with the same number of processors +ub the same subdirectory. If the differences between the actual and +reference values are within specified tolerances, the test is considered +passed. For each test batch, that is, a set of example input scripts, +the mpirun command, the LAMMPS command line arguments, and the +tolerances for individual thermo quantities can be specified in a +configuration file in YAML format. The tool also reports if and how the run fails, and if a reference log file is missing. See the README file for more information. diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index 200770fa5e..f1d9c0b748 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -2472,6 +2472,7 @@ ncol ncorr ncount nd +ndactrung ndescriptors ndihedrals Ndihedraltype diff --git a/tools/README b/tools/README index d7bf605726..c1f49c48c6 100644 --- a/tools/README +++ b/tools/README @@ -40,6 +40,7 @@ phonon post-process output of the fix phonon command polybond Python tool for programmable polymer bonding pymol_asphere convert LAMMPS output of ellipsoids to PyMol format python Python scripts for post-processing LAMMPS output +regression-tests Python script to run regression tests using the example input replica tool to reorder LAMMPS replica trajectories according to temperature singularity Singularity container descriptions suitable for LAMMPS development smd convert Smooth Mach Dynamics triangles to VTK From 085dec4d3c0d75f73b92a6041a5b0a14d7879e24 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 20 Aug 2024 00:02:17 -0400 Subject: [PATCH 398/499] Use drop down list to select raw or smooth plot or both. Fix plot color. --- tools/lammps-gui/chartviewer.cpp | 85 +++++++++++++++++++++++--------- tools/lammps-gui/chartviewer.h | 9 ++-- 2 files changed, 68 insertions(+), 26 deletions(-) diff --git a/tools/lammps-gui/chartviewer.cpp b/tools/lammps-gui/chartviewer.cpp index 750777af2d..8d5c3f3d56 100644 --- a/tools/lammps-gui/chartviewer.cpp +++ b/tools/lammps-gui/chartviewer.cpp @@ -18,7 +18,6 @@ #include #include #include -#include #include #include #include @@ -57,17 +56,23 @@ ChartWindow::ChartWindow(const QString &_filename, QWidget *parent) : auto *dummy = new QPushButton(QIcon(), ""); dummy->hide(); - smooth = new QCheckBox("Show smooth graph"); - smooth->setCheckState(Qt::Unchecked); + do_raw = true; + do_smooth = true; + smooth = new QComboBox; + smooth->addItem("Raw"); + smooth->addItem("Smooth"); + smooth->addItem("Both"); + smooth->setCurrentIndex(2); + smooth->show(); window = new QSpinBox; - window->setRange(5, 100); + window->setRange(5, 999); window->setValue(10); - window->setEnabled(false); + window->setEnabled(true); window->setToolTip("Smoothing Window Size"); order = new QSpinBox; - order->setRange(1, 10); + order->setRange(1, 20); order->setValue(4); - order->setEnabled(false); + order->setEnabled(true); order->setToolTip("Smoothing Order"); auto *normal = new QPushButton(QIcon(":/icons/gtk-zoom-fit.png"), ""); @@ -78,12 +83,12 @@ ChartWindow::ChartWindow(const QString &_filename, QWidget *parent) : top->addSpacerItem(new QSpacerItem(1, 1, QSizePolicy::Expanding, QSizePolicy::Minimum)); top->addWidget(dummy); top->addWidget(smooth); + top->addWidget(new QLabel(" Smooth:")); top->addWidget(window); top->addWidget(order); - top->addWidget(new QLabel(" ")); + top->addWidget(new QLabel(" ")); top->addWidget(normal); - top->addWidget(new QLabel(" ")); - top->addWidget(new QLabel("Select data:")); + top->addWidget(new QLabel(" Data:")); top->addWidget(columns); saveAsAct = file->addAction("&Save Graph As...", this, &ChartWindow::saveAs); saveAsAct->setIcon(QIcon(":/icons/document-save-as.png")); @@ -107,7 +112,7 @@ ChartWindow::ChartWindow(const QString &_filename, QWidget *parent) : layout->addLayout(top); setLayout(layout); - connect(smooth, &QPushButton::released, this, &ChartWindow::update_smooth); + connect(smooth, SIGNAL(currentIndexChanged(int)), this, SLOT(select_smooth(int))); connect(window, &QAbstractSpinBox::editingFinished, this, &ChartWindow::update_smooth); connect(order, &QAbstractSpinBox::editingFinished, this, &ChartWindow::update_smooth); connect(window, QOverload::of(&QSpinBox::valueChanged), this, &ChartWindow::update_smooth); @@ -174,8 +179,11 @@ void ChartWindow::quit() void ChartWindow::reset_zoom() { - int choice = columns->currentData().toInt() - 1; - if ((choice >= 0) && (choice < charts.size())) charts[choice]->reset_zoom(); + int choice = columns->currentData().toInt(); + if ((choice >= 0) && (choice < charts.size())) { + charts[choice]->update_smooth(); + charts[choice]->reset_zoom(); + } } void ChartWindow::stop_run() @@ -186,17 +194,35 @@ void ChartWindow::stop_run() if (main) main->stop_run(); } -void ChartWindow::update_smooth() +void ChartWindow::select_smooth(int) { - bool do_smooth = smooth->isChecked(); + switch (smooth->currentIndex()) { + case 0: + do_raw = true; + do_smooth = false; + break; + case 1: + do_raw = false; + do_smooth = true; + break; + case 2: // fallthrough + default: + do_raw = true; + do_smooth = true; + break; + } window->setEnabled(do_smooth); order->setEnabled(do_smooth); + update_smooth(); +} +void ChartWindow::update_smooth() +{ int wval = window->value(); int oval = order->value(); for (auto &c : charts) - c->smooth_param(do_smooth, wval, oval); + c->smooth_param(do_raw, do_smooth, wval, oval); } void ChartWindow::saveAs() @@ -358,14 +384,11 @@ bool ChartWindow::eventFilter(QObject *watched, QEvent *event) ChartViewer::ChartViewer(const QString &title, int _index, QWidget *parent) : QChartView(parent), last_step(-1), index(_index), window(10), order(4), chart(new QChart), series(new QLineSeries), smooth(nullptr), xaxis(new QValueAxis), yaxis(new QValueAxis), - do_smooth(false) + do_raw(true), do_smooth(true) { chart->legend()->hide(); chart->addAxis(xaxis, Qt::AlignBottom); chart->addAxis(yaxis, Qt::AlignLeft); - chart->addSeries(series); - series->attachAxis(xaxis); - series->attachAxis(yaxis); xaxis->setTitleText("Time step"); xaxis->setTickCount(5); xaxis->setLabelFormat("%d"); @@ -379,6 +402,7 @@ ChartViewer::ChartViewer(const QString &title, int _index, QWidget *parent) : setChart(chart); setRubberBand(QChartView::RectangleRubberBand); last_update = QTime::currentTime(); + update_smooth(); } /* -------------------------------------------------------------------- */ @@ -425,8 +449,8 @@ void ChartViewer::add_data(int step, double data) // update the chart display only after at least updchart milliseconds have passed if (last_update.msecsTo(QTime::currentTime()) > settings.value("updchart", "500").toInt()) { last_update = QTime::currentTime(); - reset_zoom(); update_smooth(); + reset_zoom(); } } } @@ -489,8 +513,12 @@ void ChartViewer::reset_zoom() /* -------------------------------------------------------------------- */ -void ChartViewer::smooth_param(bool _do_smooth, int _window, int _order) +void ChartViewer::smooth_param(bool _do_raw, bool _do_smooth, int _window, int _order) { + // turn off raw plot + if (!_do_raw) { + if (do_raw) chart->removeSeries(series); + } // turn off smooth plot if (!_do_smooth) { if (smooth) { @@ -499,6 +527,7 @@ void ChartViewer::smooth_param(bool _do_smooth, int _window, int _order) smooth = nullptr; } } + do_raw = _do_raw; do_smooth = _do_smooth; window = _window; order = _order; @@ -513,10 +542,22 @@ static QList calc_sgsmooth(const QList &input, const int windo void ChartViewer::update_smooth() { + auto allseries = chart->series(); + if (do_raw) { + // add raw data if not in chart + if (!allseries.contains(series)) { + series->setPen(QPen(QBrush(QColor(100, 150, 255)), 3, Qt::SolidLine, Qt::RoundCap)); + chart->addSeries(series); + series->attachAxis(xaxis); + series->attachAxis(yaxis); + } + } + if (do_smooth) { if (series->count() > (2 * window)) { if (!smooth) { smooth = new QLineSeries; + smooth->setPen(QPen(QBrush(QColor(255, 125, 125)), 3, Qt::SolidLine, Qt::RoundCap)); chart->addSeries(smooth); smooth->attachAxis(xaxis); smooth->attachAxis(yaxis); diff --git a/tools/lammps-gui/chartviewer.h b/tools/lammps-gui/chartviewer.h index 58f65ba215..28915d24e3 100644 --- a/tools/lammps-gui/chartviewer.h +++ b/tools/lammps-gui/chartviewer.h @@ -25,7 +25,6 @@ class QCloseEvent; class QEvent; class QMenuBar; class QMenu; -class QCheckBox; class QSpinBox; namespace QtCharts { class ChartViewer; @@ -51,6 +50,7 @@ private slots: void quit(); void reset_zoom(); void stop_run(); + void select_smooth(int selection); void update_smooth(); void saveAs(); @@ -65,12 +65,13 @@ protected: bool eventFilter(QObject *watched, QEvent *event) override; private: + bool do_raw, do_smooth; QMenuBar *menu; QMenu *file; QComboBox *columns; QAction *saveAsAct, *exportCsvAct, *exportDatAct, *exportYamlAct; QAction *closeAct, *stopAct, *quitAct; - QCheckBox *smooth; + QComboBox *smooth; QSpinBox *window, *order; QString filename; @@ -94,7 +95,7 @@ public: void add_data(int step, double data); void reset_zoom(); - void smooth_param(bool _do_smooth, int _window, int _order); + void smooth_param(bool _do_raw, bool _do_smooth, int _window, int _order); void update_smooth(); int get_index() const { return index; }; @@ -111,7 +112,7 @@ private: QValueAxis *xaxis; QValueAxis *yaxis; QTime last_update; - bool do_smooth; + bool do_raw, do_smooth; }; } // namespace QtCharts #endif From 1809115c6474c85ad422c55168a4e08c07784eef Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 20 Aug 2024 00:12:29 -0400 Subject: [PATCH 399/499] avoid uninitialized access to next_thermo and next_restart from reset_dt() --- src/output.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/output.cpp b/src/output.cpp index f6da696293..60d84e715d 100644 --- a/src/output.cpp +++ b/src/output.cpp @@ -77,7 +77,7 @@ Output::Output(LAMMPS *lmp) : Pointers(lmp) ndump = 0; max_dump = 0; any_time_dumps = 0; - next_dump_any = next_time_dump_any = MAXBIGINT; + next_thermo = next_restart = next_dump_any = next_time_dump_any = MAXBIGINT; mode_dump = nullptr; every_dump = nullptr; every_time_dump = nullptr; From 8cfd856296eaaae50ee44a6a4152a29e6894864e Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 20 Aug 2024 00:50:24 -0400 Subject: [PATCH 400/499] plug small memory leak --- src/pair_hybrid_scaled.cpp | 1 + 1 file changed, 1 insertion(+) diff --git a/src/pair_hybrid_scaled.cpp b/src/pair_hybrid_scaled.cpp index e897c784c7..2cacacfd8e 100644 --- a/src/pair_hybrid_scaled.cpp +++ b/src/pair_hybrid_scaled.cpp @@ -276,6 +276,7 @@ void PairHybridScaled::settings(int narg, char **arg) // allocate list of sub-styles as big as possibly needed if no extra args styles = new Pair *[narg]; + delete[] cutmax_style; cutmax_style = new double[narg]; memset(cutmax_style, 0.0, narg * sizeof(double)); keywords = new char *[narg]; From 02752ddf6a7ea316013f67c4a14d3625ee250cca Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 20 Aug 2024 01:15:53 -0400 Subject: [PATCH 401/499] don't leak memory when throwing an exception --- src/text_file_reader.cpp | 11 ++++++++++- unittest/commands/test_groups.cpp | 1 + unittest/formats/test_file_operations.cpp | 1 + unittest/formats/test_text_file_reader.cpp | 10 ++++++++++ 4 files changed, 22 insertions(+), 1 deletion(-) diff --git a/src/text_file_reader.cpp b/src/text_file_reader.cpp index 3cff7880a9..bc274e42fa 100644 --- a/src/text_file_reader.cpp +++ b/src/text_file_reader.cpp @@ -48,6 +48,7 @@ TextFileReader::TextFileReader(const std::string &filename, const std::string &f fp = fopen(filename.c_str(), "r"); if (fp == nullptr) { + delete[] line; throw FileReaderException( fmt::format("cannot open {} file {}: {}", filetype, filename, utils::getsyserror())); } @@ -74,7 +75,11 @@ TextFileReader::TextFileReader(FILE *fp, std::string filetype) : filetype(std::move(filetype)), closefp(false), line(nullptr), fp(fp), ignore_comments(true) { set_bufsize(1024); - if (fp == nullptr) throw FileReaderException("Invalid file descriptor"); + if (fp == nullptr) { + delete[] line; + line = nullptr; + throw FileReaderException("Invalid file descriptor"); + } } /** Closes the file */ @@ -90,6 +95,8 @@ TextFileReader::~TextFileReader() void TextFileReader::set_bufsize(int newsize) { if (newsize < 100) { + delete[] line; + line = nullptr; throw FileReaderException( fmt::format("line buffer size {} for {} file too small, must be > 100", newsize, filetype)); } @@ -112,6 +119,8 @@ void TextFileReader::skip_line() char *ptr = fgets(line, bufsize, fp); if (ptr == nullptr) { // EOF + delete[] line; + line = nullptr; throw EOFException(fmt::format("Missing line in {} file!", filetype)); } } diff --git a/unittest/commands/test_groups.cpp b/unittest/commands/test_groups.cpp index 4035a4a4d4..6900c527e0 100644 --- a/unittest/commands/test_groups.cpp +++ b/unittest/commands/test_groups.cpp @@ -229,6 +229,7 @@ TEST_F(GroupTest, SelectRestart) command("group five subtract all half xxx");); TEST_FAILURE(".*ERROR: Group ID xxx does not exist.*", command("group five intersect half top xxx");); + delete[] flags; } TEST_F(GroupTest, Molecular) diff --git a/unittest/formats/test_file_operations.cpp b/unittest/formats/test_file_operations.cpp index cd08650bf8..cd3b7dce68 100644 --- a/unittest/formats/test_file_operations.cpp +++ b/unittest/formats/test_file_operations.cpp @@ -232,6 +232,7 @@ TEST_F(FileOperationsTest, read_lines_from_file) rv = utils::read_lines_from_file(fp, 2, MAX_BUF_SIZE / 2, buf, me, world); ASSERT_EQ(rv, 1); delete[] buf; + if (me == 0) fclose(fp); } TEST_F(FileOperationsTest, logmesg) diff --git a/unittest/formats/test_text_file_reader.cpp b/unittest/formats/test_text_file_reader.cpp index 687f6539f0..3fae7ef231 100644 --- a/unittest/formats/test_text_file_reader.cpp +++ b/unittest/formats/test_text_file_reader.cpp @@ -87,6 +87,16 @@ TEST_F(TextFileReaderTest, nofp) ASSERT_THROW({ TextFileReader reader(nullptr, "test"); }, FileReaderException); } +TEST_F(TextFileReaderTest, buffer) +{ + test_files(); + auto *reader = new TextFileReader("text_reader_two.file", "test"); + reader->set_bufsize(4096); + auto *line = reader->next_line(); + ASSERT_THROW({ reader->set_bufsize(20); }, FileReaderException); + delete reader; +} + TEST_F(TextFileReaderTest, usefp) { test_files(); From 80ea7ac12080edda6c147a537a5e5a115cbb07b1 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 20 Aug 2024 01:26:48 -0400 Subject: [PATCH 402/499] plug another memory leak --- src/molecule.cpp | 1 + 1 file changed, 1 insertion(+) diff --git a/src/molecule.cpp b/src/molecule.cpp index 617402d605..e7656acbbc 100644 --- a/src/molecule.cpp +++ b/src/molecule.cpp @@ -2059,6 +2059,7 @@ void Molecule::deallocate() memory->destroy(type); memory->destroy(molecule); memory->destroy(q); + memory->destroy(mu); memory->destroy(radius); memory->destroy(rmass); From 2b485a3f62e77c5b4038630c750fd91af28bfa33 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 20 Aug 2024 04:10:15 -0400 Subject: [PATCH 403/499] be more paranoid about cleaning up --- src/text_file_reader.cpp | 15 ++++++++++++++- 1 file changed, 14 insertions(+), 1 deletion(-) diff --git a/src/text_file_reader.cpp b/src/text_file_reader.cpp index bc274e42fa..715e82ab32 100644 --- a/src/text_file_reader.cpp +++ b/src/text_file_reader.cpp @@ -86,7 +86,10 @@ TextFileReader::TextFileReader(FILE *fp, std::string filetype) : TextFileReader::~TextFileReader() { - if (closefp) fclose(fp); + if (closefp) { + if (fp) fclose(fp); + fp = nullptr; + } delete[] line; } @@ -97,6 +100,10 @@ void TextFileReader::set_bufsize(int newsize) if (newsize < 100) { delete[] line; line = nullptr; + if (closefp) { + fclose(fp); + fp = nullptr; + } throw FileReaderException( fmt::format("line buffer size {} for {} file too small, must be > 100", newsize, filetype)); } @@ -116,11 +123,16 @@ void TextFileReader::rewind() void TextFileReader::skip_line() { + if (!line) return; char *ptr = fgets(line, bufsize, fp); if (ptr == nullptr) { // EOF delete[] line; line = nullptr; + if (closefp) { + fclose(fp); + fp = nullptr; + } throw EOFException(fmt::format("Missing line in {} file!", filetype)); } } @@ -145,6 +157,7 @@ char *TextFileReader::next_line(int nparams) int n = 0; int nwords = 0; + if (!line) return nullptr; char *ptr = fgets(line, bufsize, fp); if (ptr == nullptr) { From 19d6227220a4af9c8be28dd04f91e5d249eb43c6 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 20 Aug 2024 09:19:58 -0400 Subject: [PATCH 404/499] plug memory leaks in testers --- src/FEP/pair_morse_soft.cpp | 2 +- src/FEP/pair_morse_soft.h | 2 +- unittest/c-library/test_library_open.cpp | 1 + unittest/fortran/wrap_get_thermo.cpp | 17 +++++++++++++---- 4 files changed, 16 insertions(+), 6 deletions(-) diff --git a/src/FEP/pair_morse_soft.cpp b/src/FEP/pair_morse_soft.cpp index d9be7e136d..e2cb92e303 100644 --- a/src/FEP/pair_morse_soft.cpp +++ b/src/FEP/pair_morse_soft.cpp @@ -35,7 +35,7 @@ using namespace MathSpecial; PairMorseSoft::~PairMorseSoft() { - if (allocated) { memory->destroy(lambda); } + if (allocated) memory->destroy(lambda); } /* ---------------------------------------------------------------------- */ diff --git a/src/FEP/pair_morse_soft.h b/src/FEP/pair_morse_soft.h index 0c12fbafde..9f4dcbd024 100644 --- a/src/FEP/pair_morse_soft.h +++ b/src/FEP/pair_morse_soft.h @@ -30,7 +30,7 @@ namespace LAMMPS_NS { class PairMorseSoft : public PairMorse { public: PairMorseSoft(class LAMMPS *lmp) : - PairMorse(lmp), lambda(nullptr), nlambda(0), shift_range(1.0){}; + PairMorse(lmp), lambda(nullptr), nlambda(0), shift_range(1.0) {}; ~PairMorseSoft() override; void compute(int, int) override; diff --git a/unittest/c-library/test_library_open.cpp b/unittest/c-library/test_library_open.cpp index 6f2ea9ac33..61ef080b9a 100644 --- a/unittest/c-library/test_library_open.cpp +++ b/unittest/c-library/test_library_open.cpp @@ -256,4 +256,5 @@ TEST(lammps_open_no_mpi, lammps_error) lammps_error(handle, 0, "test_warning"); output = ::testing::internal::GetCapturedStdout(); EXPECT_THAT(output, HasSubstr("WARNING: test_warning")); + lammps_close(handle); } diff --git a/unittest/fortran/wrap_get_thermo.cpp b/unittest/fortran/wrap_get_thermo.cpp index e18697ba9b..3a2b810858 100644 --- a/unittest/fortran/wrap_get_thermo.cpp +++ b/unittest/fortran/wrap_get_thermo.cpp @@ -85,10 +85,19 @@ TEST_F(LAMMPS_thermo, last_thermo) f_lammps_last_thermo_setup(); EXPECT_EQ(f_lammps_last_thermo_step(), 15); EXPECT_EQ(f_lammps_last_thermo_num(), 6); - EXPECT_STREQ(f_lammps_last_thermo_string(1), "Step"); - EXPECT_STREQ(f_lammps_last_thermo_string(2), "Temp"); - EXPECT_STREQ(f_lammps_last_thermo_string(3), "E_pair"); - EXPECT_STREQ(f_lammps_last_thermo_string(6), "Press"); + char *thermostr; + thermostr = (char *)f_lammps_last_thermo_string(1); + EXPECT_STREQ(thermostr, "Step"); + free(thermostr); + thermostr = (char *)f_lammps_last_thermo_string(2); + EXPECT_STREQ(thermostr, "Temp"); + free(thermostr); + thermostr = (char *)f_lammps_last_thermo_string(3); + EXPECT_STREQ(thermostr, "E_pair"); + free(thermostr); + thermostr = (char *)f_lammps_last_thermo_string(6); + EXPECT_STREQ(thermostr, "Press"); + free(thermostr); #if defined(LAMMPS_SMALLSMALL) EXPECT_EQ(f_lammps_last_thermo_type(1), multitype::LAMMPS_INT); #else From 5665f29e033c095dbf1b20fe1dcf54be01948dd7 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 20 Aug 2024 09:31:57 -0400 Subject: [PATCH 405/499] move to proper place --- src/pair_hybrid_scaled.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/pair_hybrid_scaled.cpp b/src/pair_hybrid_scaled.cpp index 2cacacfd8e..e4ccc0a3ca 100644 --- a/src/pair_hybrid_scaled.cpp +++ b/src/pair_hybrid_scaled.cpp @@ -254,6 +254,7 @@ void PairHybridScaled::settings(int narg, char **arg) delete[] special_coul[m]; } delete[] styles; + delete[] cutmax_style; delete[] keywords; delete[] multiple; delete[] special_lj; @@ -276,7 +277,6 @@ void PairHybridScaled::settings(int narg, char **arg) // allocate list of sub-styles as big as possibly needed if no extra args styles = new Pair *[narg]; - delete[] cutmax_style; cutmax_style = new double[narg]; memset(cutmax_style, 0.0, narg * sizeof(double)); keywords = new char *[narg]; From 72a7634dec102a35890db2aa8ae7d04f5627c374 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 20 Aug 2024 16:31:32 -0400 Subject: [PATCH 406/499] use custom title page --- doc/utils/sphinx-config/conf.py.in | 41 ++++++++++++++++++++++++++---- 1 file changed, 36 insertions(+), 5 deletions(-) diff --git a/doc/utils/sphinx-config/conf.py.in b/doc/utils/sphinx-config/conf.py.in index f6db25bea8..27194d4454 100644 --- a/doc/utils/sphinx-config/conf.py.in +++ b/doc/utils/sphinx-config/conf.py.in @@ -336,6 +336,41 @@ latex_elements = { \DeclareMathSymbol{\Psi}{\mathalpha}{extraops}{"09} \DeclareMathSymbol{\Omega}{\mathalpha}{extraops}{"0A} +% customized titlepage +\newcommand{\custommaketitle}{% + \hypersetup{pageanchor=false}% avoid duplicate destination warnings + \begin{titlepage}% + \let\footnotesize\small + \let\footnoterule\relax + \noindent\rule{\textwidth}{1pt}\par + \begingroup % for PDF information dictionary + \def\endgraf{ }\def\and{\& }% + \pdfstringdefDisableCommands{\def\\{, }}% overwrite hyperref setup + \hypersetup{pdfauthor={\@author}, pdftitle={\@title}}% + \endgroup + \begin{center}% + \sphinxlogo + \vfill + {\Huge LAMMPS Documentation \par} + {\LARGE Release 27Jun2024 \par} + \vfill\vfill + {\LARGE + \begin{tabular}[t]{c} + The LAMMPS Developers\\ +\\ + \Large{developers@lammps.org}$^*$\\ + \end{tabular}\kern-\tabcolsep + \par} + \end{center}%\par + \begin{center} +\normalsize{${}^*$ see \hyperref[https://www.lammps.org/authors.html]{https://www.lammps.org/authors.html} for details} +\end{center} + \end{titlepage}% + \setcounter{footnote}{0}% + \clearpage +} + + \renewcommand{\AA}{\mbox{\textrm{\r{A}}}} % Make ToC number fields wider to accommodate sections with >= 100 subsections % or >= 10 subsections with >= 10 subsubsections @@ -349,11 +384,7 @@ latex_elements = { \makeatother ''', 'maketitle': r''' -\pagecolor{black} -\color{white} -\sphinxmaketitle -\nopagecolor -\color{black} +\custommaketitle ''', } From 4e947a9003898f1bafd927a7c219f12ab9a9d630 Mon Sep 17 00:00:00 2001 From: Steve Plimpton Date: Tue, 20 Aug 2024 17:28:36 -0600 Subject: [PATCH 407/499] debugging --- src/fix_ave_grid.cpp | 34 ++++++++++++++++++++++++---------- src/grid2d.cpp | 12 ++++++++++-- 2 files changed, 34 insertions(+), 12 deletions(-) diff --git a/src/fix_ave_grid.cpp b/src/fix_ave_grid.cpp index 763fc897ef..16beed1123 100644 --- a/src/fix_ave_grid.cpp +++ b/src/fix_ave_grid.cpp @@ -732,22 +732,36 @@ void FixAveGrid::atom2grid() iy = static_cast ((x[i][1]-boxlo[1])*dyinv + OFFSET) - OFFSET; if (ix < nxlo_out || ix > nxhi_out) { - if (periodicity[0]) flag = 1; - else if (discardflag == KEEP) { + if (periodicity[0]) { + flag = 1; + continue; + } else if (discardflag == KEEP) { if (ix < nxlo_out && nxlo_out == 0) ix = 0; else if (ix > nxhi_out && nxhi_out == nxgrid-1) ix = nxgrid-1; - else flag = 1; - } else skip[i] = 1; - continue; + else { + flag = 1; + continue; + } + } else { + skip[i] = 1; + continue; + } } if (iy < nylo_out || iy > nyhi_out) { - if (periodicity[1]) flag = 1; - else if (discardflag == KEEP) { + if (periodicity[1]) { + flag = 1; + continue; + } else if (discardflag == KEEP) { if (iy < nylo_out && nylo_out == 0) iy = 0; else if (iy > nyhi_out && nyhi_out == nygrid-1) iy = nygrid-1; - else flag = 1; - } else skip[i] = 1; - continue; + else { + flag = 1; + continue; + } + } else { + skip[i] = 1; + continue; + } } skip[i] = 0; diff --git a/src/grid2d.cpp b/src/grid2d.cpp index 87d3b68d6c..4bac76d162 100644 --- a/src/grid2d.cpp +++ b/src/grid2d.cpp @@ -593,6 +593,9 @@ void Grid2d::extract_comm_info() else if (rcbone.dim == 1) rcbone.cut = inylo; MPI_Allgather(&rcbone,sizeof(RCBinfo),MPI_CHAR, rcbinfo,sizeof(RCBinfo),MPI_CHAR,gridcomm); + printf("G2D ExtractCommInfo: 0 dim/cut: %d %d, 1 dim/cut: %d %d\n", + rcbinfo[0].dim,rcbinfo[0].cut, + rcbinfo[1].dim,rcbinfo[1].cut); } } @@ -1713,7 +1716,7 @@ void Grid2d::clean_overlap() /* ---------------------------------------------------------------------- recursively split a box until it doesn't overlap any periodic boundaries box = 4 integers = (xlo,xhi,ylo,yhi) - each lo/hi value may extend beyonw 0 to N-1 into another periodic image + each lo/hi value may extend beyond 0 to N-1 into another periodic image pbc = flags in each dim of which periodic image the caller box was in when a box straddles a periodic bounadry, split it in two when a box does not straddle, drop it down RCB tree @@ -1800,6 +1803,7 @@ void Grid2d::box_drop_grid(int *box, int proclower, int procupper, if (proclower == procupper) { plist[np++] = proclower; + printf(" proc %d plist np %d plist %d\n",comm->me,np,plist[np-1]); return; } @@ -1811,9 +1815,13 @@ void Grid2d::box_drop_grid(int *box, int proclower, int procupper, // dim = 0,1,2 dimension of cut int procmid = proclower + (procupper - proclower) / 2 + 1; + + printf("G2D BoxDropGrid: proc %d proc lum: %d %d %d np %d\n",comm->me,proclower,procupper,procmid,np); + //printf(" dim %d cut %d\n",rcbinfo[procmid].dim,rcbinfo[procmid].cut); + int dim = rcbinfo[procmid].dim; int cut = rcbinfo[procmid].cut; - + if (box[2*dim] < cut) box_drop_grid(box,proclower,procmid-1,np,plist); if (box[2*dim+1] >= cut) box_drop_grid(box,procmid,procupper,np,plist); } From 28cd3bdb73f626101d706e7a343a72b9d1e56b2f Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 20 Aug 2024 21:11:37 -0400 Subject: [PATCH 408/499] reorder and group author list and improve formatting in PDF file --- doc/src/Intro_authors.rst | 73 +++++++++++++++++++++++---------------- 1 file changed, 43 insertions(+), 30 deletions(-) diff --git a/doc/src/Intro_authors.rst b/doc/src/Intro_authors.rst index c67fb89573..cc8bbb7ca7 100644 --- a/doc/src/Intro_authors.rst +++ b/doc/src/Intro_authors.rst @@ -1,62 +1,73 @@ Authors of LAMMPS ----------------- -The current core LAMMPS developers are listed here (sorted alphabetically by -last name). You can email an individual developer with a question, or send an -email to all of them at this address: "developers at lammps.org". +The current core LAMMPS developers are listed here (grouped by seniority +and sorted alphabetically by last name). You can email an individual +developer with code related questions for their area of expertise, or +send an email to all of them at this address: "developers at +lammps.org". General questions about LAMMPS should be posted in the +`LAMMPS forum on MatSci `_. + +.. raw:: latex + + \small .. list-table:: - :widths: 20 20 20 40 + :widths: 17 15 25 43 :header-rows: 1 * - Name - Affiliation - Email - Areas of expertise + * - `Axel Kohlmeyer `_ + - Temple U + - akohlmey at gmail.com + - OpenMP, library interfaces, LAMMPS-GUI, GitHub, MatSci forum, code maintenance, testing, releases + * - `Steve Plimpton `_ + - SNL (retired) + - sjplimp at gmail.com + - MD kernels, parallel algorithms & scalability, code structure and design + * - `Aidan Thompson `_ + - SNL + - athomps at sandia.gov + - manybody potentials, machine learned potentials, materials science, statistical mechanics + * - + - + - + - * - `Richard Berger `_ - - Los Alamos National Lab + - LANL - richard.berger at outlook.com - Python, HPC, DevOps * - `Germain Clavier `_ - - Laboratoire CIMAP + - U Caen - germain.clavier at unicaen.fr - - organic molecules and polymers, mechanical properties, surfaces, integrators, coarse-graining + - organic molecules, polymers, mechanical properties, surfaces, integrators, coarse-graining * - Joel Clemmer - - Sandia National Labs - - jtclemm at sandia.gov granular systems - - fluid/solid mechanics - * - `Jake Gissinger `_ + - SNL + - jtclemm at sandia.gov + - granular systems fluid/solid mechanics + * - `Jacob R. Gissinger `_ - Stevens Institute of Technology - jgissing at stevens.edu - reactive molecular dynamics, macromolecular systems, type labels * - James Goff - - Sandia National Labs + - SNL - jmgoff at sandia.gov - machine learned potentials, QEq solvers, Python - * - `Axel Kohlmeyer `_ - - Temple University - - akohlmey at gmail.com - - OpenMP, library interface, LAMMPS-GUI, GitHub, MatSci forum, code maintenance, testing, and releases * - Megan McCarthy - - Sandia National Labs + - SNL - megmcca at sandia.gov - - metal alloys, microstucture, machine learned potentials + - alloys, microstucture, machine learned potentials * - Stan Moore - - Sandia National Labs + - SNL - stamoor at sandia.gov - Kokkos, KSpace solvers, ReaxFF * - `Trung Nguyen `_ - - University of Chicago + - U Chicago - ndactrung at gmail.com - soft matter, GPU package - * - `Steve Plimpton `_ - - Sandia National Labs (retired) - - sjplimp at gmail.com - - MD kernels, parallel algorithms & scalability, code structure and design - * - `Aidan Thompson `_ - - Sandia National Labs - - athomps at sandia.gov - - manybody potentials, machine learned potentials, materials science, statistical mechanics .. _rb: https://rbberger.github.io/ .. _gc: https://enthalpiste.fr/ @@ -67,9 +78,11 @@ email to all of them at this address: "developers at lammps.org". .. _sjp: https://sjplimp.github.io .. _lws: https://www.lammps.org ----------- +.. raw:: latex -Past developers include Paul Crozier and Mark Stevens, both at Sandia, + \normalsize + +Past developers include Paul Crozier and Mark Stevens, both at SNL, and Ray Shan, now at Materials Design. ---------- From 77f19f1dc9f5d5a11282f84e0513e398e00bfd81 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 20 Aug 2024 21:12:14 -0400 Subject: [PATCH 409/499] small tweak to license text --- doc/src/Intro_opensource.rst | 18 ++++++++++-------- 1 file changed, 10 insertions(+), 8 deletions(-) diff --git a/doc/src/Intro_opensource.rst b/doc/src/Intro_opensource.rst index fba0a78189..8de0e412f3 100644 --- a/doc/src/Intro_opensource.rst +++ b/doc/src/Intro_opensource.rst @@ -34,18 +34,20 @@ choose, including for commercial purposes. (2) If you **distribute** a modified version of LAMMPS, it must remain open-source, meaning you are required to distribute **all** of it under -the terms of the GPL. You should clearly annotate such a modified code -as a derivative version of LAMMPS. +the terms of the GPLv2. You should **clearly** annotate such a modified +code as a derivative version of LAMMPS. This is best done by changing +the name (example: LIGGGHTS is such a modified and extended version of +LAMMPS). (3) If you release any code that includes or uses LAMMPS source code, -then it must also be open-sourced, meaning you distribute it under -the terms of the GPL. You may write code that interfaces LAMMPS to -a differently licensed library. In that case the code that provides -the interface must be licensed GPL, but not necessarily that library +then it must also be open-sourced, meaning you distribute it under the +terms of the GPLv2. You may write code that interfaces LAMMPS to a +differently licensed library. In that case the code that provides the +interface must be licensed GPLv2, but not necessarily that library unless you are distributing binaries that require the library to run. -(4) If you give LAMMPS files to someone else, the GPL LICENSE file and -source file headers (including the copyright and GPL notices) should +(4) If you give LAMMPS files to someone else, the GPLv2 LICENSE file and +source file headers (including the copyright and GPLv2 notices) should remain part of the code. From 6db454a5e2b404a20204f5ebb59569b2ae850bfc Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 20 Aug 2024 22:37:25 -0400 Subject: [PATCH 410/499] tweak title page some more --- doc/utils/sphinx-config/conf.py.in | 94 ++++++++++++++++-------------- 1 file changed, 49 insertions(+), 45 deletions(-) diff --git a/doc/utils/sphinx-config/conf.py.in b/doc/utils/sphinx-config/conf.py.in index 27194d4454..2256676734 100644 --- a/doc/utils/sphinx-config/conf.py.in +++ b/doc/utils/sphinx-config/conf.py.in @@ -90,6 +90,16 @@ def get_lammps_version(): end_pos = line.find('"', start_pos) return line[start_pos:end_pos] +def get_lammps_update(): + import os + script_dir = os.path.dirname(os.path.realpath(__file__)) + with open(os.path.join(LAMMPS_SOURCE_DIR, 'version.h'), 'r') as f: + line = f.readline() + line = f.readline() + start_pos = line.find('"')+1 + end_pos = line.find('"', start_pos) + return line[start_pos:end_pos] + def get_git_info(): import subprocess,time @@ -290,6 +300,13 @@ rst_prolog = r""" # -- Options for LaTeX output --------------------------------------------- +latex_engine = 'pdflatex' +if (get_lammps_update() == 'Development') or (get_lammps_update() == 'Maintenance'): + lammpsversion = format("\\newcommand{\\lammpsversion}{Git: %s}\n" \ + % (get_git_info())) +else: + lammpsversion = format("\\newcommand{\\lammpsversion}{Release %s %s}\n" \ + % (get_lammps_version(), get_lammps_update())) latex_elements = { # The paper size ('letterpaper' or 'a4paper'). #'papersize': 'letterpaper', @@ -299,7 +316,6 @@ latex_elements = { # Additional stuff for the LaTeX preamble. 'preamble': r''' -\usepackage{xcolor} \setcounter{tocdepth}{2} \setcounter{part}{-1} \renewcommand{\sfdefault}{ptm} % Use Times New Roman font for \textrm @@ -336,41 +352,6 @@ latex_elements = { \DeclareMathSymbol{\Psi}{\mathalpha}{extraops}{"09} \DeclareMathSymbol{\Omega}{\mathalpha}{extraops}{"0A} -% customized titlepage -\newcommand{\custommaketitle}{% - \hypersetup{pageanchor=false}% avoid duplicate destination warnings - \begin{titlepage}% - \let\footnotesize\small - \let\footnoterule\relax - \noindent\rule{\textwidth}{1pt}\par - \begingroup % for PDF information dictionary - \def\endgraf{ }\def\and{\& }% - \pdfstringdefDisableCommands{\def\\{, }}% overwrite hyperref setup - \hypersetup{pdfauthor={\@author}, pdftitle={\@title}}% - \endgroup - \begin{center}% - \sphinxlogo - \vfill - {\Huge LAMMPS Documentation \par} - {\LARGE Release 27Jun2024 \par} - \vfill\vfill - {\LARGE - \begin{tabular}[t]{c} - The LAMMPS Developers\\ -\\ - \Large{developers@lammps.org}$^*$\\ - \end{tabular}\kern-\tabcolsep - \par} - \end{center}%\par - \begin{center} -\normalsize{${}^*$ see \hyperref[https://www.lammps.org/authors.html]{https://www.lammps.org/authors.html} for details} -\end{center} - \end{titlepage}% - \setcounter{footnote}{0}% - \clearpage -} - - \renewcommand{\AA}{\mbox{\textrm{\r{A}}}} % Make ToC number fields wider to accommodate sections with >= 100 subsections % or >= 10 subsections with >= 10 subsubsections @@ -383,8 +364,37 @@ latex_elements = { } \makeatother ''', -'maketitle': r''' -\custommaketitle +'maketitle': lammpsversion + r''' +% customized titlepage +{% + \hypersetup{pageanchor=false}% avoid duplicate destination warnings + \begin{titlepage}% + \sffamily\bfseries + \begingroup % for PDF information dictionary + \def\endgraf{ }\def\and{\& }% + \pdfstringdefDisableCommands{\def\\{, }}% overwrite hyperref setup + \hypersetup{pdfauthor={The LAMMPS Developers}, pdftitle={LAMMPS Documentation}}% + \endgroup + \noindent\rule{\textwidth}{4pt}\par + \begin{center}% + \sphinxlogo + \vfill + {\Huge LAMMPS Documentation \par} + \vfill + {\LARGE \lammpsversion \par} + \vfill + {\LARGE The LAMMPS Developers \par} + {\Large developers@lammps.org $^*$ \par} + \vfill\vfill\vfill + {\normalsize ${}^*$ see + \sphinxhref{https://www.lammps.org/authors.html}{https://www.lammps.org/authors.html} + for details \par} + \end{center} + \noindent\rule{\textwidth}{4pt}\par + \end{titlepage}% + \setcounter{footnote}{0}% + \clearpage +} ''', } @@ -405,19 +415,13 @@ latex_documents = [ # the title page. latex_logo = "_static/lammps-logo-large.jpg" -# For "manual" documents, if this is true, then toplevel headings are parts, -# not chapters. -#latex_use_parts = False latex_toplevel_sectioning = 'part' + # If true, show page references after internal links. #latex_show_pagerefs = False # If true, show URL addresses after external links. latex_show_urls = 'no' -# latex_show_urls = 'footnote' - -# Documents to append as an appendix to all manuals. -#latex_appendices = [] # If false, no module index is generated. latex_domain_indices = False From 64e7e7234ea874f6667a2a5a84a244bd85e7eead Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 20 Aug 2024 22:55:03 -0400 Subject: [PATCH 411/499] work around unavailable git info for PDF title --- doc/utils/sphinx-config/conf.py.in | 11 +++++++---- 1 file changed, 7 insertions(+), 4 deletions(-) diff --git a/doc/utils/sphinx-config/conf.py.in b/doc/utils/sphinx-config/conf.py.in index 2256676734..e39cacf0c2 100644 --- a/doc/utils/sphinx-config/conf.py.in +++ b/doc/utils/sphinx-config/conf.py.in @@ -107,10 +107,10 @@ def get_git_info(): try: gitinfo = subprocess.run(['git','describe'],stdout=subprocess.PIPE,stderr=subprocess.PIPE) if gitinfo.returncode == 0: - git_n_date = gitinfo.stdout.decode().replace('_',' ').replace('patch ','') + git_n_date = gitinfo.stdout.decode().replace('_',' ').replace('patch ','').replace('stable ','') except: pass - return git_n_date + return git_n_date.strip() def get_git_commit(): import subprocess,time @@ -302,8 +302,11 @@ rst_prolog = r""" latex_engine = 'pdflatex' if (get_lammps_update() == 'Development') or (get_lammps_update() == 'Maintenance'): - lammpsversion = format("\\newcommand{\\lammpsversion}{Git: %s}\n" \ - % (get_git_info())) + if get_git_info() == '': + lammpsversion = format("\\newcommand{\\lammpsversion}{Development %s %s}\n" \ + % (get_lammps_version(), get_lammps_update())) + else: + lammpsversion = format("\\newcommand{\\lammpsversion}{Git: %s}\n" % (get_git_info())) else: lammpsversion = format("\\newcommand{\\lammpsversion}{Release %s %s}\n" \ % (get_lammps_version(), get_lammps_update())) From b65c92e2bbf7a69eb4cce0dc320a919b30ad0b28 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 20 Aug 2024 23:40:02 -0400 Subject: [PATCH 412/499] fix syntax error --- doc/utils/sphinx-config/conf.py.in | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/doc/utils/sphinx-config/conf.py.in b/doc/utils/sphinx-config/conf.py.in index e39cacf0c2..ca8c7c3523 100644 --- a/doc/utils/sphinx-config/conf.py.in +++ b/doc/utils/sphinx-config/conf.py.in @@ -305,7 +305,7 @@ if (get_lammps_update() == 'Development') or (get_lammps_update() == 'Maintenanc if get_git_info() == '': lammpsversion = format("\\newcommand{\\lammpsversion}{Development %s %s}\n" \ % (get_lammps_version(), get_lammps_update())) - else: + else: lammpsversion = format("\\newcommand{\\lammpsversion}{Git: %s}\n" % (get_git_info())) else: lammpsversion = format("\\newcommand{\\lammpsversion}{Release %s %s}\n" \ From 2746ec609fda5e99b30213d1864d68f9cdbc7811 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 20 Aug 2024 23:55:35 -0400 Subject: [PATCH 413/499] remove unused argument --- tools/lammps-gui/imageviewer.cpp | 2 +- tools/lammps-gui/imageviewer.h | 3 +-- tools/lammps-gui/lammpsgui.cpp | 3 +-- 3 files changed, 3 insertions(+), 5 deletions(-) diff --git a/tools/lammps-gui/imageviewer.cpp b/tools/lammps-gui/imageviewer.cpp index 67f6dd0e48..ff96967498 100644 --- a/tools/lammps-gui/imageviewer.cpp +++ b/tools/lammps-gui/imageviewer.cpp @@ -133,7 +133,7 @@ static int get_pte_from_mass(double mass) static const QString blank(" "); -ImageViewer::ImageViewer(const QString &fileName, LammpsWrapper *_lammps, QString title, QWidget *parent) : +ImageViewer::ImageViewer(const QString &fileName, LammpsWrapper *_lammps, QWidget *parent) : QDialog(parent), menuBar(new QMenuBar), imageLabel(new QLabel), scrollArea(new QScrollArea), saveAsAct(nullptr), copyAct(nullptr), cmdAct(nullptr), zoomInAct(nullptr), zoomOutAct(nullptr), normalSizeAct(nullptr), lammps(_lammps), group("all"), filename(fileName), useelements(false), diff --git a/tools/lammps-gui/imageviewer.h b/tools/lammps-gui/imageviewer.h index aa2ade2bd9..8e72cea7bf 100644 --- a/tools/lammps-gui/imageviewer.h +++ b/tools/lammps-gui/imageviewer.h @@ -34,8 +34,7 @@ class ImageViewer : public QDialog { Q_OBJECT public: - explicit ImageViewer(const QString &fileName, LammpsWrapper *_lammps, QString title = "", - QWidget *parent = nullptr); + explicit ImageViewer(const QString &fileName, LammpsWrapper *_lammps, QWidget *parent = nullptr); private slots: void saveAs(); diff --git a/tools/lammps-gui/lammpsgui.cpp b/tools/lammps-gui/lammpsgui.cpp index d39e569e3a..32b23c9d12 100644 --- a/tools/lammps-gui/lammpsgui.cpp +++ b/tools/lammps-gui/lammpsgui.cpp @@ -823,8 +823,7 @@ void LammpsGui::inspect_file(const QString &fileName) dataviewer->show(); ilist->data = dataviewer; QFile(infodata).remove(); - auto *inspect_image = new ImageViewer( - fileName, &lammps, QString("LAMMPS-GUI: Image for %1").arg(shortName)); + auto *inspect_image = new ImageViewer(fileName, &lammps); inspect_image->setFont(font()); inspect_image->show(); ilist->image = inspect_image; From e3333bc19dea33ce9ddf66be337140321a3a4531 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 21 Aug 2024 00:01:04 -0400 Subject: [PATCH 414/499] tweak no-git version output --- doc/utils/sphinx-config/conf.py.in | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/doc/utils/sphinx-config/conf.py.in b/doc/utils/sphinx-config/conf.py.in index ca8c7c3523..31e073c755 100644 --- a/doc/utils/sphinx-config/conf.py.in +++ b/doc/utils/sphinx-config/conf.py.in @@ -303,8 +303,8 @@ rst_prolog = r""" latex_engine = 'pdflatex' if (get_lammps_update() == 'Development') or (get_lammps_update() == 'Maintenance'): if get_git_info() == '': - lammpsversion = format("\\newcommand{\\lammpsversion}{Development %s %s}\n" \ - % (get_lammps_version(), get_lammps_update())) + lammpsversion = format("\\newcommand{\\lammpsversion}{%s %s}\n" \ + % (get_lammps_update(), get_lammps_version())) else: lammpsversion = format("\\newcommand{\\lammpsversion}{Git: %s}\n" % (get_git_info())) else: From cdbec96e0703dab98f16e61d0c6d115baea91844 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 21 Aug 2024 09:00:11 -0400 Subject: [PATCH 415/499] enable and apply clang-format --- src/group.cpp | 727 +++++++++++++++++++++++++------------------------- 1 file changed, 368 insertions(+), 359 deletions(-) diff --git a/src/group.cpp b/src/group.cpp index baf9f377ff..909e741c6b 100644 --- a/src/group.cpp +++ b/src/group.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -20,18 +19,18 @@ #include "domain.h" #include "dump.h" #include "error.h" +#include "exceptions.h" #include "fix.h" #include "force.h" #include "input.h" -#include "math_extra.h" #include "math_eigen.h" +#include "math_extra.h" #include "memory.h" #include "modify.h" #include "output.h" #include "region.h" #include "tokenizer.h" #include "variable.h" -#include "exceptions.h" #include #include @@ -43,8 +42,8 @@ using namespace LAMMPS_NS; static constexpr int MAX_GROUP = 32; static constexpr double EPSILON = 1.0e-6; -enum{NONE,TYPE,MOLECULE,ID}; -enum{LT,LE,GT,GE,EQ,NEQ,BETWEEN}; +enum { NONE, TYPE, MOLECULE, ID }; +enum { LT, LE, GT, GE, EQ, NEQ, BETWEEN }; static constexpr double BIG = 1.0e20; @@ -54,9 +53,9 @@ static constexpr double BIG = 1.0e20; Group::Group(LAMMPS *lmp) : Pointers(lmp) { - MPI_Comm_rank(world,&me); + MPI_Comm_rank(world, &me); - names = new char*[MAX_GROUP]; + names = new char *[MAX_GROUP]; bitmask = new int[MAX_GROUP]; inversemask = new int[MAX_GROUP]; dynamic = new int[MAX_GROUP]; @@ -78,11 +77,11 @@ Group::Group(LAMMPS *lmp) : Pointers(lmp) Group::~Group() { - for (int i = 0; i < MAX_GROUP; i++) delete [] names[i]; - delete [] names; - delete [] bitmask; - delete [] inversemask; - delete [] dynamic; + for (int i = 0; i < MAX_GROUP; i++) delete[] names[i]; + delete[] names; + delete[] bitmask; + delete[] inversemask; + delete[] dynamic; } /* ---------------------------------------------------------------------- @@ -93,39 +92,37 @@ void Group::assign(int narg, char **arg) { int i; - if (domain->box_exist == 0) - error->all(FLERR,"Group command before simulation box is defined"); + if (domain->box_exist == 0) error->all(FLERR, "Group command before simulation box is defined"); if (narg < 2) utils::missing_cmd_args(FLERR, "group", error); // delete the group if not being used elsewhere // clear mask of each atom assigned to this group - if (strcmp(arg[1],"delete") == 0) { - if (narg != 2) error->all(FLERR,"Illegal group delete command: too many arguments"); + if (strcmp(arg[1], "delete") == 0) { + if (narg != 2) error->all(FLERR, "Illegal group delete command: too many arguments"); int igroup = find(arg[0]); - if (igroup == -1) error->all(FLERR,"Could not find group delete group ID {}",arg[0]); - if (igroup == 0) error->all(FLERR,"Cannot delete group all"); + if (igroup == -1) error->all(FLERR, "Could not find group delete group ID {}", arg[0]); + if (igroup == 0) error->all(FLERR, "Cannot delete group all"); for (const auto &i : modify->get_fix_list()) if (i->igroup == igroup) - error->all(FLERR,"Cannot delete group {} currently used by fix ID {}",arg[0],i->id); + error->all(FLERR, "Cannot delete group {} currently used by fix ID {}", arg[0], i->id); for (const auto &i : modify->get_compute_list()) if (i->igroup == igroup) - error->all(FLERR,"Cannot delete group {} currently used by compute ID {}",arg[0],i->id); + error->all(FLERR, "Cannot delete group {} currently used by compute ID {}", arg[0], i->id); for (const auto &i : output->get_dump_list()) if (i->igroup == igroup) - error->all(FLERR,"Cannot delete group {} currently used by dump ID {}",arg[0],i->id); - if (atom->firstgroupname && strcmp(arg[0],atom->firstgroupname) == 0) - error->all(FLERR,"Cannot delete group {} currently used by atom_modify first",arg[0]); + error->all(FLERR, "Cannot delete group {} currently used by dump ID {}", arg[0], i->id); + if (atom->firstgroupname && strcmp(arg[0], atom->firstgroupname) == 0) + error->all(FLERR, "Cannot delete group {} currently used by atom_modify first", arg[0]); int *mask = atom->mask; int nlocal = atom->nlocal; int bits = inversemask[igroup]; for (i = 0; i < nlocal; i++) mask[i] &= bits; - if (dynamic[igroup]) - modify->delete_fix(std::string("GROUP_") + names[igroup]); + if (dynamic[igroup]) modify->delete_fix(std::string("GROUP_") + names[igroup]); - delete [] names[igroup]; + delete[] names[igroup]; names[igroup] = nullptr; dynamic[igroup] = 0; ngroup--; @@ -135,10 +132,10 @@ void Group::assign(int narg, char **arg) // clear the group - if (strcmp(arg[1],"clear") == 0) { + if (strcmp(arg[1], "clear") == 0) { int igroup = find(arg[0]); - if (igroup == -1) error->all (FLERR,"Could not find group clear group ID {}",arg[0]); - if (igroup == 0) error->all (FLERR,"Cannot clear group all"); + if (igroup == -1) error->all(FLERR, "Could not find group clear group ID {}", arg[0]); + if (igroup == 0) error->all(FLERR, "Cannot clear group all"); int *mask = atom->mask; int nlocal = atom->nlocal; @@ -155,7 +152,7 @@ void Group::assign(int narg, char **arg) bool created = false; if (igroup == -1) { - if (ngroup == MAX_GROUP) error->all(FLERR,"Too many groups (max {})", MAX_GROUP); + if (ngroup == MAX_GROUP) error->all(FLERR, "Too many groups (max {})", MAX_GROUP); igroup = find_unused(); names[igroup] = utils::strdup(arg[0]); ngroup++; @@ -171,81 +168,96 @@ void Group::assign(int narg, char **arg) // style = region // add to group if atom is in region - if (strcmp(arg[1],"region") == 0) { + if (strcmp(arg[1], "region") == 0) { - if (narg != 3) error->all(FLERR,"Illegal group region command"); + if (narg != 3) error->all(FLERR, "Illegal group region command"); auto region = domain->get_region_by_id(arg[2]); - if (!region) error->all(FLERR,"Region {} for group region does not exist", arg[2]); + if (!region) error->all(FLERR, "Region {} for group region does not exist", arg[2]); region->init(); region->prematch(); for (i = 0; i < nlocal; i++) - if (region->match(x[i][0],x[i][1],x[i][2])) - mask[i] |= bit; + if (region->match(x[i][0], x[i][1], x[i][2])) mask[i] |= bit; - // create an empty group + // create an empty group - } else if (strcmp(arg[1],"empty") == 0) { + } else if (strcmp(arg[1], "empty") == 0) { - if (narg != 2) error->all(FLERR,"Illegal group empty command"); + if (narg != 2) error->all(FLERR, "Illegal group empty command"); // nothing else to do here - // style = type, molecule, id - // add to group if atom matches type/molecule/id or condition + // style = type, molecule, id + // add to group if atom matches type/molecule/id or condition - } else if (strcmp(arg[1],"type") == 0 || strcmp(arg[1],"molecule") == 0 || - strcmp(arg[1],"id") == 0) { + } else if (strcmp(arg[1], "type") == 0 || strcmp(arg[1], "molecule") == 0 || + strcmp(arg[1], "id") == 0) { - if (narg < 3) utils::missing_cmd_args(FLERR, std::string("group ")+arg[1], error); + if (narg < 3) utils::missing_cmd_args(FLERR, std::string("group ") + arg[1], error); - int category=NONE; - if (strcmp(arg[1],"type") == 0) category = TYPE; - else if (strcmp(arg[1],"molecule") == 0) category = MOLECULE; - else if (strcmp(arg[1],"id") == 0) category = ID; + int category = NONE; + if (strcmp(arg[1], "type") == 0) + category = TYPE; + else if (strcmp(arg[1], "molecule") == 0) + category = MOLECULE; + else if (strcmp(arg[1], "id") == 0) + category = ID; if ((category == MOLECULE) && (!atom->molecule_flag)) - error->all(FLERR,"Group molecule command requires atom attribute molecule"); + error->all(FLERR, "Group molecule command requires atom attribute molecule"); if ((category == ID) && (!atom->tag_enable)) - error->all(FLERR,"Group id command requires atom IDs"); + error->all(FLERR, "Group id command requires atom IDs"); // args = logical condition if (narg > 3 && - (strcmp(arg[2],"<") == 0 || strcmp(arg[2],">") == 0 || - strcmp(arg[2],"<=") == 0 || strcmp(arg[2],">=") == 0 || - strcmp(arg[2],"==") == 0 || strcmp(arg[2],"!=") == 0 || - strcmp(arg[2],"<>") == 0)) { + (strcmp(arg[2], "<") == 0 || strcmp(arg[2], ">") == 0 || strcmp(arg[2], "<=") == 0 || + strcmp(arg[2], ">=") == 0 || strcmp(arg[2], "==") == 0 || strcmp(arg[2], "!=") == 0 || + strcmp(arg[2], "<>") == 0)) { int condition = -1; - if (strcmp(arg[2],"<") == 0) condition = LT; - else if (strcmp(arg[2],"<=") == 0) condition = LE; - else if (strcmp(arg[2],">") == 0) condition = GT; - else if (strcmp(arg[2],">=") == 0) condition = GE; - else if (strcmp(arg[2],"==") == 0) condition = EQ; - else if (strcmp(arg[2],"!=") == 0) condition = NEQ; - else if (strcmp(arg[2],"<>") == 0) condition = BETWEEN; - else error->all(FLERR,"Illegal group command"); + if (strcmp(arg[2], "<") == 0) + condition = LT; + else if (strcmp(arg[2], "<=") == 0) + condition = LE; + else if (strcmp(arg[2], ">") == 0) + condition = GT; + else if (strcmp(arg[2], ">=") == 0) + condition = GE; + else if (strcmp(arg[2], "==") == 0) + condition = EQ; + else if (strcmp(arg[2], "!=") == 0) + condition = NEQ; + else if (strcmp(arg[2], "<>") == 0) + condition = BETWEEN; + else + error->all(FLERR, "Illegal group command"); - tagint bound1,bound2; + tagint bound1, bound2; if (category == TYPE) bound1 = (tagint) utils::expand_type_int(FLERR, arg[3], Atom::ATOM, lmp); - else bound1 = utils::tnumeric(FLERR, arg[3], false, lmp); + else + bound1 = utils::tnumeric(FLERR, arg[3], false, lmp); bound2 = -1; if (condition == BETWEEN) { - if (narg != 5) error->all(FLERR,"Illegal group command"); + if (narg != 5) error->all(FLERR, "Illegal group command"); if (category == TYPE) bound2 = (tagint) utils::expand_type_int(FLERR, arg[4], Atom::ATOM, lmp); - else bound2 = utils::tnumeric(FLERR, arg[4], false, lmp); - } else if (narg != 4) error->all(FLERR,"Illegal group command"); + else + bound2 = utils::tnumeric(FLERR, arg[4], false, lmp); + } else if (narg != 4) + error->all(FLERR, "Illegal group command"); int *attribute = nullptr; tagint *tattribute = nullptr; - if (category == TYPE) attribute = atom->type; - else if (category == MOLECULE) tattribute = atom->molecule; - else if (category == ID) tattribute = atom->tag; + if (category == TYPE) + attribute = atom->type; + else if (category == MOLECULE) + tattribute = atom->molecule; + else if (category == ID) + tattribute = atom->tag; // add to group if meets condition @@ -270,8 +282,7 @@ void Group::assign(int narg, char **arg) if (attribute[i] != bound1) mask[i] |= bit; } else if (condition == BETWEEN) { for (i = 0; i < nlocal; i++) - if (attribute[i] >= bound1 && attribute[i] <= bound2) - mask[i] |= bit; + if (attribute[i] >= bound1 && attribute[i] <= bound2) mask[i] |= bit; } } else { if (condition == LT) { @@ -294,22 +305,24 @@ void Group::assign(int narg, char **arg) if (tattribute[i] != bound1) mask[i] |= bit; } else if (condition == BETWEEN) { for (i = 0; i < nlocal; i++) - if (tattribute[i] >= bound1 && tattribute[i] <= bound2) - mask[i] |= bit; + if (tattribute[i] >= bound1 && tattribute[i] <= bound2) mask[i] |= bit; } } - // args = list of values + // args = list of values } else { int *attribute = nullptr; tagint *tattribute = nullptr; - if (category == TYPE) attribute = atom->type; - else if (category == MOLECULE) tattribute = atom->molecule; - else if (category == ID) tattribute = atom->tag; + if (category == TYPE) + attribute = atom->type; + else if (category == MOLECULE) + tattribute = atom->molecule; + else if (category == ID) + tattribute = atom->tag; char *typestr = nullptr; - tagint start,stop,delta; + tagint start, stop, delta; for (int iarg = 2; iarg < narg; iarg++) { delta = 1; @@ -320,21 +333,21 @@ void Group::assign(int narg, char **arg) } if (typestr == nullptr) { try { - ValueTokenizer values(arg[iarg],":"); + ValueTokenizer values(arg[iarg], ":"); start = values.next_tagint(); - if (utils::strmatch(arg[iarg],"^-?\\d+$")) { + if (utils::strmatch(arg[iarg], "^-?\\d+$")) { stop = start; - } else if (utils::strmatch(arg[iarg],"^-?\\d+:-?\\d+$")) { + } else if (utils::strmatch(arg[iarg], "^-?\\d+:-?\\d+$")) { stop = values.next_tagint(); - } else if (utils::strmatch(arg[iarg],"^-?\\d+:-?\\d+:\\d+$")) { + } else if (utils::strmatch(arg[iarg], "^-?\\d+:-?\\d+:\\d+$")) { stop = values.next_tagint(); delta = values.next_tagint(); - } else throw TokenizerException("Syntax error",""); + } else + throw TokenizerException("Syntax error", ""); } catch (TokenizerException &e) { - error->all(FLERR,"Incorrect range string '{}': {}",arg[iarg],e.what()); + error->all(FLERR, "Incorrect range string '{}': {}", arg[iarg], e.what()); } - if (delta < 1) - error->all(FLERR,"Illegal range increment value"); + if (delta < 1) error->all(FLERR, "Illegal range increment value"); } // add to group if attribute matches value or sequence @@ -342,33 +355,35 @@ void Group::assign(int narg, char **arg) if (attribute) { for (i = 0; i < nlocal; i++) if (attribute[i] >= start && attribute[i] <= stop && - (attribute[i]-start) % delta == 0) mask[i] |= bit; + (attribute[i] - start) % delta == 0) + mask[i] |= bit; } else { for (i = 0; i < nlocal; i++) if (tattribute[i] >= start && tattribute[i] <= stop && - (tattribute[i]-start) % delta == 0) mask[i] |= bit; + (tattribute[i] - start) % delta == 0) + mask[i] |= bit; } } delete[] typestr; } - // style = variable - // add to group if atom-atyle variable is non-zero + // style = variable + // add to group if atom-atyle variable is non-zero - } else if (strcmp(arg[1],"variable") == 0) { + } else if (strcmp(arg[1], "variable") == 0) { int ivar = input->variable->find(arg[2]); - if (ivar < 0) error->all(FLERR,"Variable name {} for group does not exist",arg[2]); + if (ivar < 0) error->all(FLERR, "Variable name {} for group does not exist", arg[2]); if (!input->variable->atomstyle(ivar)) - error->all(FLERR,"Variable {} for group is invalid style",arg[2]); + error->all(FLERR, "Variable {} for group is invalid style", arg[2]); double *aflag; // aflag = evaluation of per-atom variable - memory->create(aflag,nlocal,"group:aflag"); - input->variable->compute_atom(ivar,0,aflag,1,0); + memory->create(aflag, nlocal, "group:aflag"); + input->variable->compute_atom(ivar, 0, aflag, 1, 0); // add to group if per-atom variable evaluated to non-zero @@ -377,34 +392,35 @@ void Group::assign(int narg, char **arg) memory->destroy(aflag); - // style = include + // style = include - } else if (strcmp(arg[1],"include") == 0) { + } else if (strcmp(arg[1], "include") == 0) { - if (narg != 3) error->all(FLERR,"Illegal group include command"); - if (strcmp(arg[2],"molecule") == 0) { + if (narg != 3) error->all(FLERR, "Illegal group include command"); + if (strcmp(arg[2], "molecule") == 0) { if (!atom->molecule_flag) - error->all(FLERR,"Group include molecule command requires atom attribute molecule"); + error->all(FLERR, "Group include molecule command requires atom attribute molecule"); - add_molecules(igroup,bit); + add_molecules(igroup, bit); - } else error->all(FLERR,"Unknown group include keyword {}",arg[2]); + } else + error->all(FLERR, "Unknown group include keyword {}", arg[2]); - // style = subtract + // style = subtract - } else if (strcmp(arg[1],"subtract") == 0) { + } else if (strcmp(arg[1], "subtract") == 0) { if (narg < 4) utils::missing_cmd_args(FLERR, "group subtract", error); - int length = narg-2; + int length = narg - 2; std::vector list(length); int jgroup; for (int iarg = 2; iarg < narg; iarg++) { jgroup = find(arg[iarg]); - if (jgroup == -1) error->all(FLERR,"Group ID {} does not exist", arg[iarg]); - if (dynamic[jgroup]) error->all(FLERR,"Cannot subtract dynamic groups"); - list[iarg-2] = jgroup; + if (jgroup == -1) error->all(FLERR, "Group ID {} does not exist", arg[iarg]); + if (dynamic[jgroup]) error->all(FLERR, "Cannot subtract dynamic groups"); + list[iarg - 2] = jgroup; } // add to group if in 1st group in list @@ -425,21 +441,21 @@ void Group::assign(int narg, char **arg) if (mask[i] & otherbit) mask[i] &= inverse; } - // style = union + // style = union - } else if (strcmp(arg[1],"union") == 0) { + } else if (strcmp(arg[1], "union") == 0) { if (narg < 3) utils::missing_cmd_args(FLERR, "group union", error); - int length = narg-2; + int length = narg - 2; std::vector list(length); int jgroup; for (int iarg = 2; iarg < narg; iarg++) { jgroup = find(arg[iarg]); - if (jgroup == -1) error->all(FLERR,"Group ID {} does not exist",arg[iarg]); - if (dynamic[jgroup]) error->all(FLERR,"Cannot union groups from a dynamic group"); - list[iarg-2] = jgroup; + if (jgroup == -1) error->all(FLERR, "Group ID {} does not exist", arg[iarg]); + if (dynamic[jgroup]) error->all(FLERR, "Cannot union groups from a dynamic group"); + list[iarg - 2] = jgroup; } // add to group if in any other group in list @@ -452,27 +468,26 @@ void Group::assign(int narg, char **arg) if (mask[i] & otherbit) mask[i] |= bit; } - // style = intersect + // style = intersect - } else if (strcmp(arg[1],"intersect") == 0) { + } else if (strcmp(arg[1], "intersect") == 0) { if (narg < 4) utils::missing_cmd_args(FLERR, "group intersect", error); - int length = narg-2; + int length = narg - 2; std::vector list(length); int jgroup; for (int iarg = 2; iarg < narg; iarg++) { jgroup = find(arg[iarg]); - if (jgroup == -1) error->all(FLERR,"Group ID {} does not exist",arg[iarg]); - if (dynamic[jgroup]) - error->all(FLERR,"Cannot intersect groups using a dynamic group"); - list[iarg-2] = jgroup; + if (jgroup == -1) error->all(FLERR, "Group ID {} does not exist", arg[iarg]); + if (dynamic[jgroup]) error->all(FLERR, "Cannot intersect groups using a dynamic group"); + list[iarg - 2] = jgroup; } // add to group if in all groups in list - int otherbit,ok,ilist; + int otherbit, ok, ilist; for (i = 0; i < nlocal; i++) { ok = 1; @@ -483,50 +498,48 @@ void Group::assign(int narg, char **arg) if (ok) mask[i] |= bit; } - // style = dynamic - // create a new FixGroup to dynamically determine atoms in group + // style = dynamic + // create a new FixGroup to dynamically determine atoms in group - } else if (strcmp(arg[1],"dynamic") == 0) { + } else if (strcmp(arg[1], "dynamic") == 0) { - if (narg < 4) error->all(FLERR,"Illegal group command"); - if (strcmp(arg[0],arg[2]) == 0) - error->all(FLERR,"Group dynamic cannot reference itself"); + if (narg < 4) error->all(FLERR, "Illegal group command"); + if (strcmp(arg[0], arg[2]) == 0) error->all(FLERR, "Group dynamic cannot reference itself"); if (find(arg[2]) < 0) - error->all(FLERR,"Group dynamic parent group {} does not exist", arg[2]); - if (igroup == 0) error->all(FLERR,"Group all cannot be made dynamic"); + error->all(FLERR, "Group dynamic parent group {} does not exist", arg[2]); + if (igroup == 0) error->all(FLERR, "Group all cannot be made dynamic"); // if group is already dynamic, delete existing FixGroup - if (dynamic[igroup]) - modify->delete_fix(std::string("GROUP_") + names[igroup]); + if (dynamic[igroup]) modify->delete_fix(std::string("GROUP_") + names[igroup]); dynamic[igroup] = 1; std::string fixcmd = "GROUP_"; - fixcmd += fmt::format("{} {} GROUP",names[igroup],arg[2]); + fixcmd += fmt::format("{} {} GROUP", names[igroup], arg[2]); for (i = 3; i < narg; i++) fixcmd += std::string(" ") + arg[i]; modify->add_fix(fixcmd); - // style = static - // remove dynamic FixGroup if necessary + // style = static + // remove dynamic FixGroup if necessary - } else if (strcmp(arg[1],"static") == 0) { + } else if (strcmp(arg[1], "static") == 0) { - if (narg != 2) error->all(FLERR,"Illegal group static command"); + if (narg != 2) error->all(FLERR, "Illegal group static command"); - if (dynamic[igroup]) - modify->delete_fix(std::string("GROUP_") + names[igroup]); + if (dynamic[igroup]) modify->delete_fix(std::string("GROUP_") + names[igroup]); dynamic[igroup] = 0; - // not a valid group style + // not a valid group style - } else error->all(FLERR,"Unknown group command keyword: {}",arg[1]); + } else + error->all(FLERR, "Unknown group command keyword: {}", arg[1]); - } catch (LAMMPSException & e) { + } catch (LAMMPSException &e) { // undo created group in case of an error if (created) { - delete [] names[igroup]; + delete[] names[igroup]; names[igroup] = nullptr; ngroup--; } @@ -537,17 +550,18 @@ void Group::assign(int narg, char **arg) int n; n = 0; - for (i = 0; i < nlocal; i++) if (mask[i] & bit) n++; + for (i = 0; i < nlocal; i++) + if (mask[i] & bit) n++; double rlocal = n; double all; - MPI_Allreduce(&rlocal,&all,1,MPI_DOUBLE,MPI_SUM,world); + MPI_Allreduce(&rlocal, &all, 1, MPI_DOUBLE, MPI_SUM, world); if (me == 0) { if (dynamic[igroup]) - utils::logmesg(lmp,"dynamic group {} defined\n",names[igroup]); + utils::logmesg(lmp, "dynamic group {} defined\n", names[igroup]); else - utils::logmesg(lmp,"{:.15g} atoms in group {}\n",all,names[igroup]); + utils::logmesg(lmp, "{:.15g} atoms in group {}\n", all, names[igroup]); } } @@ -558,12 +572,10 @@ void Group::assign(int narg, char **arg) void Group::assign(const std::string &groupcmd) { auto args = utils::split_words(groupcmd); - std::vector newarg(args.size()); - int i=0; - for (const auto &arg : args) { - newarg[i++] = (char *)arg.c_str(); - } - assign(args.size(),newarg.data()); + std::vector newarg(args.size()); + int i = 0; + for (const auto &arg : args) { newarg[i++] = (char *) arg.c_str(); } + assign(args.size(), newarg.data()); } /* ---------------------------------------------------------------------- @@ -580,7 +592,7 @@ void Group::create(const std::string &name, int *flag) int igroup = find(name); if (igroup == -1) { - if (ngroup == MAX_GROUP) error->all(FLERR,"Too many groups (max {})", MAX_GROUP); + if (ngroup == MAX_GROUP) error->all(FLERR, "Too many groups (max {})", MAX_GROUP); igroup = find_unused(); names[igroup] = utils::strdup(name); ngroup++; @@ -617,7 +629,7 @@ int Group::find_or_create(const char *name) int igroup = find(name); if (igroup >= 0) return igroup; - if (ngroup == MAX_GROUP) error->all(FLERR,"Too many groups (max {})", MAX_GROUP); + if (ngroup == MAX_GROUP) error->all(FLERR, "Too many groups (max {})", MAX_GROUP); igroup = find_unused(); names[igroup] = utils::strdup(name); ngroup++; @@ -646,7 +658,7 @@ void Group::add_molecules(int /*igroup*/, int bit) { // hash = unique molecule IDs of atoms already in group - hash = new std::map(); + hash = new std::map(); tagint *molecule = atom->molecule; int *mask = atom->mask; @@ -663,14 +675,14 @@ void Group::add_molecules(int /*igroup*/, int bit) int n = hash->size(); tagint *list; - memory->create(list,n,"group:list"); + memory->create(list, n, "group:list"); n = 0; - std::map::iterator pos; + std::map::iterator pos; for (pos = hash->begin(); pos != hash->end(); ++pos) list[n++] = pos->first; molbit = bit; - comm->ring(n,sizeof(tagint),list,1,molring,nullptr,(void *)this); + comm->ring(n, sizeof(tagint), list, 1, molring, nullptr, (void *) this); delete hash; memory->destroy(list); @@ -687,7 +699,7 @@ void Group::molring(int n, char *cbuf, void *ptr) { auto gptr = (Group *) ptr; auto list = (tagint *) cbuf; - std::map *hash = gptr->hash; + std::map *hash = gptr->hash; int nlocal = gptr->atom->nlocal; tagint *molecule = gptr->atom->molecule; int *mask = gptr->atom->mask; @@ -707,7 +719,7 @@ void Group::molring(int n, char *cbuf, void *ptr) void Group::write_restart(FILE *fp) { - fwrite(&ngroup,sizeof(int),1,fp); + fwrite(&ngroup, sizeof(int), 1, fp); // use count to not change restart format with deleted groups // remove this on next major release @@ -715,11 +727,13 @@ void Group::write_restart(FILE *fp) int n; int count = 0; for (int i = 0; i < MAX_GROUP; i++) { - if (names[i]) n = strlen(names[i]) + 1; - else n = 0; - fwrite(&n,sizeof(int),1,fp); + if (names[i]) + n = strlen(names[i]) + 1; + else + n = 0; + fwrite(&n, sizeof(int), 1, fp); if (n) { - fwrite(names[i],sizeof(char),n,fp); + fwrite(names[i], sizeof(char), n, fp); count++; } if (count == ngroup) break; @@ -733,15 +747,15 @@ void Group::write_restart(FILE *fp) void Group::read_restart(FILE *fp) { - int i,n; + int i, n; // delete existing group names // atom masks will be overwritten by reading of restart file - for (i = 0; i < MAX_GROUP; i++) delete [] names[i]; + for (i = 0; i < MAX_GROUP; i++) delete[] names[i]; - if (me == 0) utils::sfread(FLERR,&ngroup,sizeof(int),1,fp,nullptr,error); - MPI_Bcast(&ngroup,1,MPI_INT,0,world); + if (me == 0) utils::sfread(FLERR, &ngroup, sizeof(int), 1, fp, nullptr, error); + MPI_Bcast(&ngroup, 1, MPI_INT, 0, world); // use count to not change restart format with deleted groups // remove this on next major release @@ -752,14 +766,15 @@ void Group::read_restart(FILE *fp) names[i] = nullptr; continue; } - if (me == 0) utils::sfread(FLERR,&n,sizeof(int),1,fp,nullptr,error); - MPI_Bcast(&n,1,MPI_INT,0,world); + if (me == 0) utils::sfread(FLERR, &n, sizeof(int), 1, fp, nullptr, error); + MPI_Bcast(&n, 1, MPI_INT, 0, world); if (n) { names[i] = new char[n]; - if (me == 0) utils::sfread(FLERR,names[i],sizeof(char),n,fp,nullptr,error); - MPI_Bcast(names[i],n,MPI_CHAR,0,world); + if (me == 0) utils::sfread(FLERR, names[i], sizeof(char), n, fp, nullptr, error); + MPI_Bcast(names[i], n, MPI_CHAR, 0, world); count++; - } else names[i] = nullptr; + } else + names[i] = nullptr; } } @@ -775,7 +790,7 @@ bigint Group::count_all() { bigint nme = atom->nlocal; bigint nall; - MPI_Allreduce(&nme,&nall,1,MPI_LMP_BIGINT,MPI_SUM,world); + MPI_Allreduce(&nme, &nall, 1, MPI_LMP_BIGINT, MPI_SUM, world); return nall; } @@ -796,7 +811,7 @@ bigint Group::count(int igroup) bigint nsingle = n; bigint nall; - MPI_Allreduce(&nsingle,&nall,1,MPI_LMP_BIGINT,MPI_SUM,world); + MPI_Allreduce(&nsingle, &nall, 1, MPI_LMP_BIGINT, MPI_SUM, world); return nall; } @@ -815,11 +830,11 @@ bigint Group::count(int igroup, Region *region) int n = 0; for (int i = 0; i < nlocal; i++) - if (mask[i] & groupbit && region->match(x[i][0],x[i][1],x[i][2])) n++; + if (mask[i] & groupbit && region->match(x[i][0], x[i][1], x[i][2])) n++; bigint nsingle = n; bigint nall; - MPI_Allreduce(&nsingle,&nall,1,MPI_LMP_BIGINT,MPI_SUM,world); + MPI_Allreduce(&nsingle, &nall, 1, MPI_LMP_BIGINT, MPI_SUM, world); return nall; } @@ -849,7 +864,7 @@ double Group::mass(int igroup) } double all; - MPI_Allreduce(&one,&all,1,MPI_DOUBLE,MPI_SUM,world); + MPI_Allreduce(&one, &all, 1, MPI_DOUBLE, MPI_SUM, world); return all; } @@ -874,16 +889,14 @@ double Group::mass(int igroup, Region *region) if (rmass) { for (int i = 0; i < nlocal; i++) - if (mask[i] & groupbit && region->match(x[i][0],x[i][1],x[i][2])) - one += rmass[i]; + if (mask[i] & groupbit && region->match(x[i][0], x[i][1], x[i][2])) one += rmass[i]; } else { for (int i = 0; i < nlocal; i++) - if (mask[i] & groupbit && region->match(x[i][0],x[i][1],x[i][2])) - one += mass[type[i]]; + if (mask[i] & groupbit && region->match(x[i][0], x[i][1], x[i][2])) one += mass[type[i]]; } double all; - MPI_Allreduce(&one,&all,1,MPI_DOUBLE,MPI_SUM,world); + MPI_Allreduce(&one, &all, 1, MPI_DOUBLE, MPI_SUM, world); return all; } @@ -904,7 +917,7 @@ double Group::charge(int igroup) if (mask[i] & groupbit) qone += q[i]; double qall; - MPI_Allreduce(&qone,&qall,1,MPI_DOUBLE,MPI_SUM,world); + MPI_Allreduce(&qone, &qall, 1, MPI_DOUBLE, MPI_SUM, world); return qall; } @@ -924,11 +937,10 @@ double Group::charge(int igroup, Region *region) double qone = 0.0; for (int i = 0; i < nlocal; i++) - if (mask[i] & groupbit && region->match(x[i][0],x[i][1],x[i][2])) - qone += q[i]; + if (mask[i] & groupbit && region->match(x[i][0], x[i][1], x[i][2])) qone += q[i]; double qall; - MPI_Allreduce(&qone,&qall,1,MPI_DOUBLE,MPI_SUM,world); + MPI_Allreduce(&qone, &qall, 1, MPI_DOUBLE, MPI_SUM, world); return qall; } @@ -951,12 +963,12 @@ void Group::bounds(int igroup, double *minmax) for (int i = 0; i < nlocal; i++) { if (mask[i] & groupbit) { - extent[0] = MIN(extent[0],x[i][0]); - extent[1] = MAX(extent[1],x[i][0]); - extent[2] = MIN(extent[2],x[i][1]); - extent[3] = MAX(extent[3],x[i][1]); - extent[4] = MIN(extent[4],x[i][2]); - extent[5] = MAX(extent[5],x[i][2]); + extent[0] = MIN(extent[0], x[i][0]); + extent[1] = MAX(extent[1], x[i][0]); + extent[2] = MIN(extent[2], x[i][1]); + extent[3] = MAX(extent[3], x[i][1]); + extent[4] = MIN(extent[4], x[i][2]); + extent[5] = MAX(extent[5], x[i][2]); } } @@ -968,7 +980,7 @@ void Group::bounds(int igroup, double *minmax) extent[2] = -extent[2]; extent[4] = -extent[4]; - MPI_Allreduce(extent,minmax,6,MPI_DOUBLE,MPI_MAX,world); + MPI_Allreduce(extent, minmax, 6, MPI_DOUBLE, MPI_MAX, world); minmax[0] = -minmax[0]; minmax[2] = -minmax[2]; @@ -994,13 +1006,13 @@ void Group::bounds(int igroup, double *minmax, Region *region) int nlocal = atom->nlocal; for (int i = 0; i < nlocal; i++) { - if (mask[i] & groupbit && region->match(x[i][0],x[i][1],x[i][2])) { - extent[0] = MIN(extent[0],x[i][0]); - extent[1] = MAX(extent[1],x[i][0]); - extent[2] = MIN(extent[2],x[i][1]); - extent[3] = MAX(extent[3],x[i][1]); - extent[4] = MIN(extent[4],x[i][2]); - extent[5] = MAX(extent[5],x[i][2]); + if (mask[i] & groupbit && region->match(x[i][0], x[i][1], x[i][2])) { + extent[0] = MIN(extent[0], x[i][0]); + extent[1] = MAX(extent[1], x[i][0]); + extent[2] = MIN(extent[2], x[i][1]); + extent[3] = MAX(extent[3], x[i][1]); + extent[4] = MIN(extent[4], x[i][2]); + extent[5] = MAX(extent[5], x[i][2]); } } @@ -1012,7 +1024,7 @@ void Group::bounds(int igroup, double *minmax, Region *region) extent[2] = -extent[2]; extent[4] = -extent[4]; - MPI_Allreduce(extent,minmax,6,MPI_DOUBLE,MPI_MAX,world); + MPI_Allreduce(extent, minmax, 6, MPI_DOUBLE, MPI_MAX, world); minmax[0] = -minmax[0]; minmax[2] = -minmax[2]; @@ -1048,7 +1060,7 @@ void Group::xcm(int igroup, double masstotal, double *cm) for (int i = 0; i < nlocal; i++) if (mask[i] & groupbit) { massone = rmass[i]; - domain->unmap(x[i],image[i],unwrap); + domain->unmap(x[i], image[i], unwrap); cmone[0] += unwrap[0] * massone; cmone[1] += unwrap[1] * massone; cmone[2] += unwrap[2] * massone; @@ -1057,14 +1069,14 @@ void Group::xcm(int igroup, double masstotal, double *cm) for (int i = 0; i < nlocal; i++) if (mask[i] & groupbit) { massone = mass[type[i]]; - domain->unmap(x[i],image[i],unwrap); + domain->unmap(x[i], image[i], unwrap); cmone[0] += unwrap[0] * massone; cmone[1] += unwrap[1] * massone; cmone[2] += unwrap[2] * massone; } } - MPI_Allreduce(cmone,cm,3,MPI_DOUBLE,MPI_SUM,world); + MPI_Allreduce(cmone, cm, 3, MPI_DOUBLE, MPI_SUM, world); if (masstotal > 0.0) { cm[0] /= masstotal; cm[1] /= masstotal; @@ -1100,25 +1112,25 @@ void Group::xcm(int igroup, double masstotal, double *cm, Region *region) if (rmass) { for (int i = 0; i < nlocal; i++) - if (mask[i] & groupbit && region->match(x[i][0],x[i][1],x[i][2])) { + if (mask[i] & groupbit && region->match(x[i][0], x[i][1], x[i][2])) { massone = rmass[i]; - domain->unmap(x[i],image[i],unwrap); + domain->unmap(x[i], image[i], unwrap); cmone[0] += unwrap[0] * massone; cmone[1] += unwrap[1] * massone; cmone[2] += unwrap[2] * massone; } } else { for (int i = 0; i < nlocal; i++) - if (mask[i] & groupbit && region->match(x[i][0],x[i][1],x[i][2])) { + if (mask[i] & groupbit && region->match(x[i][0], x[i][1], x[i][2])) { massone = mass[type[i]]; - domain->unmap(x[i],image[i],unwrap); + domain->unmap(x[i], image[i], unwrap); cmone[0] += unwrap[0] * massone; cmone[1] += unwrap[1] * massone; cmone[2] += unwrap[2] * massone; } } - MPI_Allreduce(cmone,cm,3,MPI_DOUBLE,MPI_SUM,world); + MPI_Allreduce(cmone, cm, 3, MPI_DOUBLE, MPI_SUM, world); if (masstotal > 0.0) { cm[0] /= masstotal; cm[1] /= masstotal; @@ -1143,28 +1155,28 @@ void Group::vcm(int igroup, double masstotal, double *cm) double *rmass = atom->rmass; int nlocal = atom->nlocal; - double p[3],massone; + double p[3], massone; p[0] = p[1] = p[2] = 0.0; if (rmass) { for (int i = 0; i < nlocal; i++) if (mask[i] & groupbit) { massone = rmass[i]; - p[0] += v[i][0]*massone; - p[1] += v[i][1]*massone; - p[2] += v[i][2]*massone; + p[0] += v[i][0] * massone; + p[1] += v[i][1] * massone; + p[2] += v[i][2] * massone; } } else { for (int i = 0; i < nlocal; i++) if (mask[i] & groupbit) { massone = mass[type[i]]; - p[0] += v[i][0]*massone; - p[1] += v[i][1]*massone; - p[2] += v[i][2]*massone; + p[0] += v[i][0] * massone; + p[1] += v[i][1] * massone; + p[2] += v[i][2] * massone; } } - MPI_Allreduce(p,cm,3,MPI_DOUBLE,MPI_SUM,world); + MPI_Allreduce(p, cm, 3, MPI_DOUBLE, MPI_SUM, world); if (masstotal > 0.0) { cm[0] /= masstotal; cm[1] /= masstotal; @@ -1191,28 +1203,28 @@ void Group::vcm(int igroup, double masstotal, double *cm, Region *region) double *rmass = atom->rmass; int nlocal = atom->nlocal; - double p[3],massone; + double p[3], massone; p[0] = p[1] = p[2] = 0.0; if (rmass) { for (int i = 0; i < nlocal; i++) - if (mask[i] & groupbit && region->match(x[i][0],x[i][1],x[i][2])) { + if (mask[i] & groupbit && region->match(x[i][0], x[i][1], x[i][2])) { massone = rmass[i]; - p[0] += v[i][0]*massone; - p[1] += v[i][1]*massone; - p[2] += v[i][2]*massone; + p[0] += v[i][0] * massone; + p[1] += v[i][1] * massone; + p[2] += v[i][2] * massone; } } else { for (int i = 0; i < nlocal; i++) - if (mask[i] & groupbit && region->match(x[i][0],x[i][1],x[i][2])) { + if (mask[i] & groupbit && region->match(x[i][0], x[i][1], x[i][2])) { massone = mass[type[i]]; - p[0] += v[i][0]*massone; - p[1] += v[i][1]*massone; - p[2] += v[i][2]*massone; + p[0] += v[i][0] * massone; + p[1] += v[i][1] * massone; + p[2] += v[i][2] * massone; } } - MPI_Allreduce(p,cm,3,MPI_DOUBLE,MPI_SUM,world); + MPI_Allreduce(p, cm, 3, MPI_DOUBLE, MPI_SUM, world); if (masstotal > 0.0) { cm[0] /= masstotal; cm[1] /= masstotal; @@ -1242,7 +1254,7 @@ void Group::fcm(int igroup, double *cm) flocal[2] += f[i][2]; } - MPI_Allreduce(flocal,cm,3,MPI_DOUBLE,MPI_SUM,world); + MPI_Allreduce(flocal, cm, 3, MPI_DOUBLE, MPI_SUM, world); } /* ---------------------------------------------------------------------- @@ -1263,13 +1275,13 @@ void Group::fcm(int igroup, double *cm, Region *region) flocal[0] = flocal[1] = flocal[2] = 0.0; for (int i = 0; i < nlocal; i++) - if (mask[i] & groupbit && region->match(x[i][0],x[i][1],x[i][2])) { + if (mask[i] & groupbit && region->match(x[i][0], x[i][1], x[i][2])) { flocal[0] += f[i][0]; flocal[1] += f[i][1]; flocal[2] += f[i][2]; } - MPI_Allreduce(flocal,cm,3,MPI_DOUBLE,MPI_SUM,world); + MPI_Allreduce(flocal, cm, 3, MPI_DOUBLE, MPI_SUM, world); } /* ---------------------------------------------------------------------- @@ -1292,17 +1304,15 @@ double Group::ke(int igroup) if (rmass) { for (int i = 0; i < nlocal; i++) if (mask[i] & groupbit) - one += (v[i][0]*v[i][0] + v[i][1]*v[i][1] + v[i][2]*v[i][2]) * - rmass[i]; + one += (v[i][0] * v[i][0] + v[i][1] * v[i][1] + v[i][2] * v[i][2]) * rmass[i]; } else { for (int i = 0; i < nlocal; i++) if (mask[i] & groupbit) - one += (v[i][0]*v[i][0] + v[i][1]*v[i][1] + v[i][2]*v[i][2]) * - mass[type[i]]; + one += (v[i][0] * v[i][0] + v[i][1] * v[i][1] + v[i][2] * v[i][2]) * mass[type[i]]; } double all; - MPI_Allreduce(&one,&all,1,MPI_DOUBLE,MPI_SUM,world); + MPI_Allreduce(&one, &all, 1, MPI_DOUBLE, MPI_SUM, world); all *= 0.5 * force->mvv2e; return all; } @@ -1328,18 +1338,16 @@ double Group::ke(int igroup, Region *region) if (rmass) { for (int i = 0; i < nlocal; i++) - if (mask[i] & groupbit && region->match(x[i][0],x[i][1],x[i][2])) - one += (v[i][0]*v[i][0] + v[i][1]*v[i][1] + v[i][2]*v[i][2]) * - rmass[i]; + if (mask[i] & groupbit && region->match(x[i][0], x[i][1], x[i][2])) + one += (v[i][0] * v[i][0] + v[i][1] * v[i][1] + v[i][2] * v[i][2]) * rmass[i]; } else { for (int i = 0; i < nlocal; i++) - if (mask[i] & groupbit && region->match(x[i][0],x[i][1],x[i][2])) - one += (v[i][0]*v[i][0] + v[i][1]*v[i][1] + v[i][2]*v[i][2]) * - mass[type[i]]; + if (mask[i] & groupbit && region->match(x[i][0], x[i][1], x[i][2])) + one += (v[i][0] * v[i][0] + v[i][1] * v[i][1] + v[i][2] * v[i][2]) * mass[type[i]]; } double all; - MPI_Allreduce(&one,&all,1,MPI_DOUBLE,MPI_SUM,world); + MPI_Allreduce(&one, &all, 1, MPI_DOUBLE, MPI_SUM, world); all *= 0.5 * force->mvv2e; return all; } @@ -1362,24 +1370,26 @@ double Group::gyration(int igroup, double masstotal, double *cm) double *rmass = atom->rmass; int nlocal = atom->nlocal; - double dx,dy,dz,massone; + double dx, dy, dz, massone; double unwrap[3]; double rg = 0.0; for (int i = 0; i < nlocal; i++) if (mask[i] & groupbit) { - domain->unmap(x[i],image[i],unwrap); + domain->unmap(x[i], image[i], unwrap); dx = unwrap[0] - cm[0]; dy = unwrap[1] - cm[1]; dz = unwrap[2] - cm[2]; - if (rmass) massone = rmass[i]; - else massone = mass[type[i]]; - rg += (dx*dx + dy*dy + dz*dz) * massone; + if (rmass) + massone = rmass[i]; + else + massone = mass[type[i]]; + rg += (dx * dx + dy * dy + dz * dz) * massone; } double rg_all; - MPI_Allreduce(&rg,&rg_all,1,MPI_DOUBLE,MPI_SUM,world); + MPI_Allreduce(&rg, &rg_all, 1, MPI_DOUBLE, MPI_SUM, world); - if (masstotal > 0.0) return sqrt(rg_all/masstotal); + if (masstotal > 0.0) return sqrt(rg_all / masstotal); return 0.0; } @@ -1402,24 +1412,26 @@ double Group::gyration(int igroup, double masstotal, double *cm, Region *region) double *rmass = atom->rmass; int nlocal = atom->nlocal; - double dx,dy,dz,massone; + double dx, dy, dz, massone; double unwrap[3]; double rg = 0.0; for (int i = 0; i < nlocal; i++) - if (mask[i] & groupbit && region->match(x[i][0],x[i][1],x[i][2])) { - domain->unmap(x[i],image[i],unwrap); + if (mask[i] & groupbit && region->match(x[i][0], x[i][1], x[i][2])) { + domain->unmap(x[i], image[i], unwrap); dx = unwrap[0] - cm[0]; dy = unwrap[1] - cm[1]; dz = unwrap[2] - cm[2]; - if (rmass) massone = rmass[i]; - else massone = mass[type[i]]; - rg += (dx*dx + dy*dy + dz*dz) * massone; + if (rmass) + massone = rmass[i]; + else + massone = mass[type[i]]; + rg += (dx * dx + dy * dy + dz * dz) * massone; } double rg_all; - MPI_Allreduce(&rg,&rg_all,1,MPI_DOUBLE,MPI_SUM,world); + MPI_Allreduce(&rg, &rg_all, 1, MPI_DOUBLE, MPI_SUM, world); - if (masstotal > 0.0) return sqrt(rg_all/masstotal); + if (masstotal > 0.0) return sqrt(rg_all / masstotal); return 0.0; } @@ -1442,7 +1454,7 @@ void Group::angmom(int igroup, double *cm, double *lmom) double *rmass = atom->rmass; int nlocal = atom->nlocal; - double dx,dy,dz,massone; + double dx, dy, dz, massone; double unwrap[3]; double p[3]; @@ -1450,18 +1462,20 @@ void Group::angmom(int igroup, double *cm, double *lmom) for (int i = 0; i < nlocal; i++) if (mask[i] & groupbit) { - domain->unmap(x[i],image[i],unwrap); + domain->unmap(x[i], image[i], unwrap); dx = unwrap[0] - cm[0]; dy = unwrap[1] - cm[1]; dz = unwrap[2] - cm[2]; - if (rmass) massone = rmass[i]; - else massone = mass[type[i]]; - p[0] += massone * (dy*v[i][2] - dz*v[i][1]); - p[1] += massone * (dz*v[i][0] - dx*v[i][2]); - p[2] += massone * (dx*v[i][1] - dy*v[i][0]); + if (rmass) + massone = rmass[i]; + else + massone = mass[type[i]]; + p[0] += massone * (dy * v[i][2] - dz * v[i][1]); + p[1] += massone * (dz * v[i][0] - dx * v[i][2]); + p[2] += massone * (dx * v[i][1] - dy * v[i][0]); } - MPI_Allreduce(p,lmom,3,MPI_DOUBLE,MPI_SUM,world); + MPI_Allreduce(p, lmom, 3, MPI_DOUBLE, MPI_SUM, world); } /* ---------------------------------------------------------------------- @@ -1484,26 +1498,28 @@ void Group::angmom(int igroup, double *cm, double *lmom, Region *region) double *rmass = atom->rmass; int nlocal = atom->nlocal; - double dx,dy,dz,massone; + double dx, dy, dz, massone; double unwrap[3]; double p[3]; p[0] = p[1] = p[2] = 0.0; for (int i = 0; i < nlocal; i++) - if (mask[i] & groupbit && region->match(x[i][0],x[i][1],x[i][2])) { - domain->unmap(x[i],image[i],unwrap); + if (mask[i] & groupbit && region->match(x[i][0], x[i][1], x[i][2])) { + domain->unmap(x[i], image[i], unwrap); dx = unwrap[0] - cm[0]; dy = unwrap[1] - cm[1]; dz = unwrap[2] - cm[2]; - if (rmass) massone = rmass[i]; - else massone = mass[type[i]]; - p[0] += massone * (dy*v[i][2] - dz*v[i][1]); - p[1] += massone * (dz*v[i][0] - dx*v[i][2]); - p[2] += massone * (dx*v[i][1] - dy*v[i][0]); + if (rmass) + massone = rmass[i]; + else + massone = mass[type[i]]; + p[0] += massone * (dy * v[i][2] - dz * v[i][1]); + p[1] += massone * (dz * v[i][0] - dx * v[i][2]); + p[2] += massone * (dx * v[i][1] - dy * v[i][0]); } - MPI_Allreduce(p,lmom,3,MPI_DOUBLE,MPI_SUM,world); + MPI_Allreduce(p, lmom, 3, MPI_DOUBLE, MPI_SUM, world); } /* ---------------------------------------------------------------------- @@ -1522,7 +1538,7 @@ void Group::torque(int igroup, double *cm, double *tq) imageint *image = atom->image; int nlocal = atom->nlocal; - double dx,dy,dz; + double dx, dy, dz; double unwrap[3]; double tlocal[3]; @@ -1530,16 +1546,16 @@ void Group::torque(int igroup, double *cm, double *tq) for (int i = 0; i < nlocal; i++) if (mask[i] & groupbit) { - domain->unmap(x[i],image[i],unwrap); + domain->unmap(x[i], image[i], unwrap); dx = unwrap[0] - cm[0]; dy = unwrap[1] - cm[1]; dz = unwrap[2] - cm[2]; - tlocal[0] += dy*f[i][2] - dz*f[i][1]; - tlocal[1] += dz*f[i][0] - dx*f[i][2]; - tlocal[2] += dx*f[i][1] - dy*f[i][0]; + tlocal[0] += dy * f[i][2] - dz * f[i][1]; + tlocal[1] += dz * f[i][0] - dx * f[i][2]; + tlocal[2] += dx * f[i][1] - dy * f[i][0]; } - MPI_Allreduce(tlocal,tq,3,MPI_DOUBLE,MPI_SUM,world); + MPI_Allreduce(tlocal, tq, 3, MPI_DOUBLE, MPI_SUM, world); } /* ---------------------------------------------------------------------- @@ -1559,24 +1575,24 @@ void Group::torque(int igroup, double *cm, double *tq, Region *region) imageint *image = atom->image; int nlocal = atom->nlocal; - double dx,dy,dz; + double dx, dy, dz; double unwrap[3]; double tlocal[3]; tlocal[0] = tlocal[1] = tlocal[2] = 0.0; for (int i = 0; i < nlocal; i++) - if (mask[i] & groupbit && region->match(x[i][0],x[i][1],x[i][2])) { - domain->unmap(x[i],image[i],unwrap); + if (mask[i] & groupbit && region->match(x[i][0], x[i][1], x[i][2])) { + domain->unmap(x[i], image[i], unwrap); dx = unwrap[0] - cm[0]; dy = unwrap[1] - cm[1]; dz = unwrap[2] - cm[2]; - tlocal[0] += dy*f[i][2] - dz*f[i][1]; - tlocal[1] += dz*f[i][0] - dx*f[i][2]; - tlocal[2] += dx*f[i][1] - dy*f[i][0]; + tlocal[0] += dy * f[i][2] - dz * f[i][1]; + tlocal[1] += dz * f[i][0] - dx * f[i][2]; + tlocal[2] += dx * f[i][1] - dy * f[i][0]; } - MPI_Allreduce(tlocal,tq,3,MPI_DOUBLE,MPI_SUM,world); + MPI_Allreduce(tlocal, tq, 3, MPI_DOUBLE, MPI_SUM, world); } /* ---------------------------------------------------------------------- @@ -1586,7 +1602,7 @@ void Group::torque(int igroup, double *cm, double *tq, Region *region) void Group::inertia(int igroup, double *cm, double itensor[3][3]) { - int i,j; + int i, j; int groupbit = bitmask[igroup]; @@ -1598,34 +1614,35 @@ void Group::inertia(int igroup, double *cm, double itensor[3][3]) double *rmass = atom->rmass; int nlocal = atom->nlocal; - double dx,dy,dz,massone; + double dx, dy, dz, massone; double unwrap[3]; double ione[3][3]; for (i = 0; i < 3; i++) - for (j = 0; j < 3; j++) - ione[i][j] = 0.0; + for (j = 0; j < 3; j++) ione[i][j] = 0.0; for (i = 0; i < nlocal; i++) if (mask[i] & groupbit) { - domain->unmap(x[i],image[i],unwrap); + domain->unmap(x[i], image[i], unwrap); dx = unwrap[0] - cm[0]; dy = unwrap[1] - cm[1]; dz = unwrap[2] - cm[2]; - if (rmass) massone = rmass[i]; - else massone = mass[type[i]]; - ione[0][0] += massone * (dy*dy + dz*dz); - ione[1][1] += massone * (dx*dx + dz*dz); - ione[2][2] += massone * (dx*dx + dy*dy); - ione[0][1] -= massone * dx*dy; - ione[1][2] -= massone * dy*dz; - ione[0][2] -= massone * dx*dz; + if (rmass) + massone = rmass[i]; + else + massone = mass[type[i]]; + ione[0][0] += massone * (dy * dy + dz * dz); + ione[1][1] += massone * (dx * dx + dz * dz); + ione[2][2] += massone * (dx * dx + dy * dy); + ione[0][1] -= massone * dx * dy; + ione[1][2] -= massone * dy * dz; + ione[0][2] -= massone * dx * dz; } ione[1][0] = ione[0][1]; ione[2][1] = ione[1][2]; ione[2][0] = ione[0][2]; - MPI_Allreduce(&ione[0][0],&itensor[0][0],9,MPI_DOUBLE,MPI_SUM,world); + MPI_Allreduce(&ione[0][0], &itensor[0][0], 9, MPI_DOUBLE, MPI_SUM, world); } /* ---------------------------------------------------------------------- @@ -1635,7 +1652,7 @@ void Group::inertia(int igroup, double *cm, double itensor[3][3]) void Group::inertia(int igroup, double *cm, double itensor[3][3], Region *region) { - int i,j; + int i, j; int groupbit = bitmask[igroup]; region->prematch(); @@ -1648,34 +1665,35 @@ void Group::inertia(int igroup, double *cm, double itensor[3][3], Region *region double *rmass = atom->rmass; int nlocal = atom->nlocal; - double dx,dy,dz,massone; + double dx, dy, dz, massone; double unwrap[3]; double ione[3][3]; for (i = 0; i < 3; i++) - for (j = 0; j < 3; j++) - ione[i][j] = 0.0; + for (j = 0; j < 3; j++) ione[i][j] = 0.0; for (i = 0; i < nlocal; i++) - if (mask[i] & groupbit && region->match(x[i][0],x[i][1],x[i][2])) { - domain->unmap(x[i],image[i],unwrap); + if (mask[i] & groupbit && region->match(x[i][0], x[i][1], x[i][2])) { + domain->unmap(x[i], image[i], unwrap); dx = unwrap[0] - cm[0]; dy = unwrap[1] - cm[1]; dz = unwrap[2] - cm[2]; - if (rmass) massone = rmass[i]; - else massone = mass[type[i]]; - ione[0][0] += massone * (dy*dy + dz*dz); - ione[1][1] += massone * (dx*dx + dz*dz); - ione[2][2] += massone * (dx*dx + dy*dy); - ione[0][1] -= massone * dx*dy; - ione[1][2] -= massone * dy*dz; - ione[0][2] -= massone * dx*dz; + if (rmass) + massone = rmass[i]; + else + massone = mass[type[i]]; + ione[0][0] += massone * (dy * dy + dz * dz); + ione[1][1] += massone * (dx * dx + dz * dz); + ione[2][2] += massone * (dx * dx + dy * dy); + ione[0][1] -= massone * dx * dy; + ione[1][2] -= massone * dy * dz; + ione[0][2] -= massone * dx * dz; } ione[1][0] = ione[0][1]; ione[2][1] = ione[1][2]; ione[2][0] = ione[0][2]; - MPI_Allreduce(&ione[0][0],&itensor[0][0],9,MPI_DOUBLE,MPI_SUM,world); + MPI_Allreduce(&ione[0][0], &itensor[0][0], 9, MPI_DOUBLE, MPI_SUM, world); } /* ---------------------------------------------------------------------- @@ -1684,17 +1702,16 @@ void Group::inertia(int igroup, double *cm, double itensor[3][3], Region *region void Group::omega(double *angmom, double inertia[3][3], double *w) { - double idiag[3],ex[3],ey[3],ez[3],cross[3]; - double evectors[3][3],inverse[3][3]; + double idiag[3], ex[3], ey[3], ez[3], cross[3]; + double evectors[3][3], inverse[3][3]; // determinant = triple product of rows of inertia matrix - double determinant = inertia[0][0]*inertia[1][1]*inertia[2][2] + - inertia[0][1]*inertia[1][2]*inertia[2][0] + - inertia[0][2]*inertia[1][0]*inertia[2][1] - - inertia[0][0]*inertia[1][2]*inertia[2][1] - - inertia[0][1]*inertia[1][0]*inertia[2][2] - - inertia[2][0]*inertia[1][1]*inertia[0][2]; + double determinant = inertia[0][0] * inertia[1][1] * inertia[2][2] + + inertia[0][1] * inertia[1][2] * inertia[2][0] + + inertia[0][2] * inertia[1][0] * inertia[2][1] - + inertia[0][0] * inertia[1][2] * inertia[2][1] - + inertia[0][1] * inertia[1][0] * inertia[2][2] - inertia[2][0] * inertia[1][1] * inertia[0][2]; // non-singular I matrix // use L = Iw, inverting I to solve for w @@ -1702,37 +1719,29 @@ void Group::omega(double *angmom, double inertia[3][3], double *w) if (determinant > EPSILON) { - inverse[0][0] = inertia[1][1]*inertia[2][2] - inertia[1][2]*inertia[2][1]; - inverse[0][1] = -(inertia[0][1]*inertia[2][2] - - inertia[0][2]*inertia[2][1]); - inverse[0][2] = inertia[0][1]*inertia[1][2] - inertia[0][2]*inertia[1][1]; + inverse[0][0] = inertia[1][1] * inertia[2][2] - inertia[1][2] * inertia[2][1]; + inverse[0][1] = -(inertia[0][1] * inertia[2][2] - inertia[0][2] * inertia[2][1]); + inverse[0][2] = inertia[0][1] * inertia[1][2] - inertia[0][2] * inertia[1][1]; - inverse[1][0] = -(inertia[1][0]*inertia[2][2] - - inertia[1][2]*inertia[2][0]); - inverse[1][1] = inertia[0][0]*inertia[2][2] - inertia[0][2]*inertia[2][0]; - inverse[1][2] = -(inertia[0][0]*inertia[1][2] - - inertia[0][2]*inertia[1][0]); + inverse[1][0] = -(inertia[1][0] * inertia[2][2] - inertia[1][2] * inertia[2][0]); + inverse[1][1] = inertia[0][0] * inertia[2][2] - inertia[0][2] * inertia[2][0]; + inverse[1][2] = -(inertia[0][0] * inertia[1][2] - inertia[0][2] * inertia[1][0]); - inverse[2][0] = inertia[1][0]*inertia[2][1] - inertia[1][1]*inertia[2][0]; - inverse[2][1] = -(inertia[0][0]*inertia[2][1] - - inertia[0][1]*inertia[2][0]); - inverse[2][2] = inertia[0][0]*inertia[1][1] - inertia[0][1]*inertia[1][0]; + inverse[2][0] = inertia[1][0] * inertia[2][1] - inertia[1][1] * inertia[2][0]; + inverse[2][1] = -(inertia[0][0] * inertia[2][1] - inertia[0][1] * inertia[2][0]); + inverse[2][2] = inertia[0][0] * inertia[1][1] - inertia[0][1] * inertia[1][0]; for (int i = 0; i < 3; i++) - for (int j = 0; j < 3; j++) - inverse[i][j] /= determinant; + for (int j = 0; j < 3; j++) inverse[i][j] /= determinant; - w[0] = inverse[0][0]*angmom[0] + inverse[0][1]*angmom[1] + - inverse[0][2]*angmom[2]; - w[1] = inverse[1][0]*angmom[0] + inverse[1][1]*angmom[1] + - inverse[1][2]*angmom[2]; - w[2] = inverse[2][0]*angmom[0] + inverse[2][1]*angmom[1] + - inverse[2][2]*angmom[2]; + w[0] = inverse[0][0] * angmom[0] + inverse[0][1] * angmom[1] + inverse[0][2] * angmom[2]; + w[1] = inverse[1][0] * angmom[0] + inverse[1][1] * angmom[1] + inverse[1][2] * angmom[2]; + w[2] = inverse[2][0] * angmom[0] + inverse[2][1] * angmom[1] + inverse[2][2] * angmom[2]; - // handle (nearly) singular I matrix - // typically due to 2-atom group or linear molecule - // use jacobi3() and angmom_to_omega() to calculate valid omega - // less exact answer than matrix inversion, due to iterative Jacobi method + // handle (nearly) singular I matrix + // typically due to 2-atom group or linear molecule + // use jacobi3() and angmom_to_omega() to calculate valid omega + // less exact answer than matrix inversion, due to iterative Jacobi method } else { int ierror = MathEigen::jacobi3(inertia, idiag, evectors); @@ -1751,21 +1760,21 @@ void Group::omega(double *angmom, double inertia[3][3], double *w) // enforce 3 evectors as a right-handed coordinate system // flip 3rd vector if needed - MathExtra::cross3(ex,ey,cross); - if (MathExtra::dot3(cross,ez) < 0.0) MathExtra::negate3(ez); + MathExtra::cross3(ex, ey, cross); + if (MathExtra::dot3(cross, ez) < 0.0) MathExtra::negate3(ez); // if any principal moment < scaled EPSILON, set to 0.0 double max; - max = MAX(idiag[0],idiag[1]); - max = MAX(max,idiag[2]); + max = MAX(idiag[0], idiag[1]); + max = MAX(max, idiag[2]); - if (idiag[0] < EPSILON*max) idiag[0] = 0.0; - if (idiag[1] < EPSILON*max) idiag[1] = 0.0; - if (idiag[2] < EPSILON*max) idiag[2] = 0.0; + if (idiag[0] < EPSILON * max) idiag[0] = 0.0; + if (idiag[1] < EPSILON * max) idiag[1] = 0.0; + if (idiag[2] < EPSILON * max) idiag[2] = 0.0; // calculate omega using diagonalized inertia matrix - MathExtra::angmom_to_omega(angmom,ex,ey,ez,idiag,w); + MathExtra::angmom_to_omega(angmom, ex, ey, ez, idiag, w); } } From 47b5b2dfa3e6dba0b248b59dfe87a3de6976e97c Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 21 Aug 2024 10:34:20 -0400 Subject: [PATCH 416/499] throw error when trying to use neigh_modify exclude with dynamic groups --- doc/src/neigh_modify.rst | 2 ++ src/neighbor.cpp | 4 +++- 2 files changed, 5 insertions(+), 1 deletion(-) diff --git a/doc/src/neigh_modify.rst b/doc/src/neigh_modify.rst index 63d7221c70..753990c93f 100644 --- a/doc/src/neigh_modify.rst +++ b/doc/src/neigh_modify.rst @@ -271,6 +271,8 @@ The value of the *page* setting must be at least 10x larger than the *one* setting. This ensures neighbor pages are not mostly empty space. +The *exclude group* setting is currently not compatible with dynamic groups. + Related commands """""""""""""""" diff --git a/src/neighbor.cpp b/src/neighbor.cpp index 072240b482..c43f86e7ed 100644 --- a/src/neighbor.cpp +++ b/src/neighbor.cpp @@ -2721,7 +2721,9 @@ void Neighbor::modify_params(int narg, char **arg) if (ex1_group[nex_group] == -1) error->all(FLERR, "Invalid exclude group keyword: group {} not found", arg[iarg+2]); if (ex2_group[nex_group] == -1) - error->all(FLERR, "Invalid exclude group keyword: group {} not found", arg[iarg+3]); + error->all(FLERR, "Invalid exclude group keyword: group {} not found", arg[iarg+3]); + if (group->dynamic[ex1_group[nex_group]] || group->dynamic[ex2_group[nex_group]]) + error->all(FLERR, "Neigh_modify exclude group is not compatible with dynamic groups"); nex_group++; iarg += 4; } else if (strcmp(arg[iarg+1],"molecule/inter") == 0 || From 26a0501e6772aeae0d12384ec095fc18eaac981b Mon 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ze7PQxxWy;(*|iqXDD#|0!d-VgzLOZh61nH-b1fObp}~rc5*?kKqyu&e+kN87Fdo1< zekYD5(OXCSU=AD5YXz~VH-!b^WgwIR@F7f5=3gc1ZE+Z>e#TcFQ zh5hTP%w+>$!d{8GkFfjxzRp4w8~Qu>rE;RLX`Hz8Aa3K2VY#8n0l(}E_KPj1n2 zhD_4zOoFeiTJ}=$;o)3;)EI*h`B;ZAKyp#hbnvR-ga&%^TAK$363o>TkRj_n_t<$T z2oX|k1uZ4uh2Z>xuv9ltNdsPH>|V;c02-70+$=DnFZDqHLtU(@VaG)(!B(j`x{hS=y8yXc` zt4ZW{gc_v-z=Ye6ky=V{>oN$)Y5DWmn}Hu4?CM7V9>PCVvI+JAfQ#>5I)I4v2*TYd z3nT>163L$%FHuWNvab$)j>0&?D#9#p zh`orTNYk&#hCS4wrII6|Rk`nKuWRq}*+x;NL-utto*rI3Chem}=F0FDomd!YKFsxz zuyT~B=b4P3&Ym31d!%LiOYlg=PW~=^f|B_`OENq~sh9y-kpo%>)39>EM5;ygrhmMH z=TS$gdZcK5QdwCJBf6lWB7eiXH(!%$KdZnb-%0lqx0>OF&o6}Qc$AmCjMKy-VzUG0 z-+Yu#De}~9Z=NG96NtHMQ439#TXC5SD@R-%0|oeZUo~o0?qE0<{pqrzE!ofX zWO18s#*bKG*Nc!8)A=lZaUQ#-RuKi!7_~y5cmLk@0+`+OGX|lxta?|kHF5mq!qvs( zODJ)h)xsUe_iEzyZ(jjJtoCCMKEmdZ5VIeow6N`8Bd65{$C!q>v~Xm|9+K)qjo6?; z+V-tOY6yHN6=A;8gop-<>K8&ZsFEjtYC8^2)Bkdh{3{UuA3V@+(}GZ&<^vi=7n6!M z7a(?sgQ0K5u}+icK3?q(!jDbkPEOCxbdvW;+efYGp!nFqR2jFgp;CE)n~bHztaqf` zp9y)bx{?6K<-r_2)KK@JGO=(XW+v2Y^%IBG@(hmUCXoFjIt%TD)H5qB2ls`)8({p@fDxP$+9|DMW+OG04W|%T%n9pq IE1$T(0auYQF#rGn From 5c48a120dd7256cb0c00cd7aaa23d679f7237d65 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 22 Aug 2024 01:54:05 -0400 Subject: [PATCH 434/499] add versionadded entry for smooth plots --- doc/src/Howto_lammps_gui.rst | 4 ++++ 1 file changed, 4 insertions(+) diff --git a/doc/src/Howto_lammps_gui.rst b/doc/src/Howto_lammps_gui.rst index 09ec0470a0..4d283cbcc8 100644 --- a/doc/src/Howto_lammps_gui.rst +++ b/doc/src/Howto_lammps_gui.rst @@ -289,6 +289,10 @@ text area. Charts Window ------------- +.. versionadded:: 1.6 + + Plot smoothing support + By default, when starting a run, a *Charts* window opens that displays a plot of thermodynamic output of the LAMMPS calculation as shown below. From 1494d12b886a27908cfafc265848c53c0eb0a8fe Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 22 Aug 2024 02:27:29 -0400 Subject: [PATCH 435/499] step LAMMPS-GUI version number. update TODO list --- tools/lammps-gui/CMakeLists.txt | 2 +- tools/lammps-gui/TODO.md | 2 +- tools/lammps-gui/lammps-gui.appdata.xml | 5 +++++ 3 files changed, 7 insertions(+), 2 deletions(-) diff --git a/tools/lammps-gui/CMakeLists.txt b/tools/lammps-gui/CMakeLists.txt index 3fd2e1e7d8..73e945820b 100644 --- a/tools/lammps-gui/CMakeLists.txt +++ b/tools/lammps-gui/CMakeLists.txt @@ -1,6 +1,6 @@ cmake_minimum_required(VERSION 3.16) -project(lammps-gui VERSION 1.6.8 LANGUAGES CXX) +project(lammps-gui VERSION 1.6.9 LANGUAGES CXX) set(CMAKE_AUTOUIC ON) set(CMAKE_AUTOMOC ON) diff --git a/tools/lammps-gui/TODO.md b/tools/lammps-gui/TODO.md index 9485368374..e3782e6446 100644 --- a/tools/lammps-gui/TODO.md +++ b/tools/lammps-gui/TODO.md @@ -4,7 +4,6 @@ LAMMPS-GUI TODO list: - figure out how widgets can be resized to fraction of available screen size. - figure out stacking order of frames and whether it can be more flexible -- figure out how to avoid corrupted cached thermo data while reading it. - implement a timed "Auto-Save" feature that saves after some idle time. set timeout in Editor preferences. - add a "Colors" menu to the image viewer to adjust color settings for the current image (unlike the defaults in the perferences). Support color by @@ -28,6 +27,7 @@ LAMMPS-GUI TODO list: - call to LAMMPS to create geometries from lattices (with/without molecule files) and STL files - call to LAMMPS to generate visualizations of geometries - edit force field parameters, e.g. apply charmm + - edit / manage labelmap # Long term ideas (v2.x) - rewrite entire application to build the App and its layout manually diff --git a/tools/lammps-gui/lammps-gui.appdata.xml b/tools/lammps-gui/lammps-gui.appdata.xml index 32028f9ee1..95652129a1 100644 --- a/tools/lammps-gui/lammps-gui.appdata.xml +++ b/tools/lammps-gui/lammps-gui.appdata.xml @@ -54,8 +54,13 @@ + + + + + Support plotting raw and smoothed data From 01bbd60568d55abab0b34bb0d775a853dbb33e3a Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 22 Aug 2024 17:41:47 -0400 Subject: [PATCH 436/499] avoid INTEL package compilation failure with upcoming Intel compiler releases --- src/INTEL/intel_intrinsics.h | 4 ++++ src/INTEL/intel_intrinsics_airebo.h | 4 ++++ 2 files changed, 8 insertions(+) diff --git a/src/INTEL/intel_intrinsics.h b/src/INTEL/intel_intrinsics.h index c106dfd411..a2b5a25a6a 100644 --- a/src/INTEL/intel_intrinsics.h +++ b/src/INTEL/intel_intrinsics.h @@ -123,7 +123,9 @@ struct vector_ops { static fvec recip(const fvec &a) { return _mm512_recip_pd(a); } template static void gather_prefetch_t0(const ivec &idx, bvec mask, const void *base) { +#ifdef __AVX512PF__ _mm512_mask_prefetch_i32gather_ps(idx, mask, base, scale, _MM_HINT_T0); +#endif } template static fvec gather(const fvec &from, bvec mask, const ivec &idx, const void *base) { @@ -262,7 +264,9 @@ struct vector_ops { static fvec recip(const fvec &a) { return _mm512_recip_ps(a); } template static void gather_prefetch_t0(const ivec &idx, bvec mask, const void *base) { +#ifdef __AVX512PF__ _mm512_mask_prefetch_i32gather_ps(idx, mask, base, scale, _MM_HINT_T0); +#endif } template static fvec gather(const fvec &from, bvec mask, const ivec &idx, const void *base) { diff --git a/src/INTEL/intel_intrinsics_airebo.h b/src/INTEL/intel_intrinsics_airebo.h index 04cc78f3d2..41b147ae3c 100644 --- a/src/INTEL/intel_intrinsics_airebo.h +++ b/src/INTEL/intel_intrinsics_airebo.h @@ -639,8 +639,10 @@ public: AVEC_BINOP(-, sub) VEC_INLINE static void gather_prefetch0(const IVEC_NAME &a, void * mem) { +#ifdef __AVX512PF__ _mm512_mask_prefetch_i32gather_ps(a.val_, BVEC_NAME::full().val_, mem, sizeof(FVEC_SCAL_T), _MM_HINT_T0); +#endif } }; @@ -697,8 +699,10 @@ public: AVEC2_BINOP(-, sub) VEC_INLINE static void gather_prefetch0(const IVEC_NAME &a, void * mem) { +#ifdef __AVX512PF__ _mm512_mask_prefetch_i32gather_ps(a.val_, BVEC_NAME::full().val_, mem, sizeof(double), _MM_HINT_T0); +#endif } }; #endif From 42dec6fe6e0b7785a4fd41063c1a15eadfbffbc8 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 22 Aug 2024 21:03:29 -0400 Subject: [PATCH 437/499] modernize and remove dead code --- unittest/force-styles/test_angle_style.cpp | 200 +++++++++--------- unittest/force-styles/test_bond_style.cpp | 30 +-- unittest/force-styles/test_dihedral_style.cpp | 26 +-- unittest/force-styles/test_improper_style.cpp | 35 +-- 4 files changed, 150 insertions(+), 141 deletions(-) diff --git a/unittest/force-styles/test_angle_style.cpp b/unittest/force-styles/test_angle_style.cpp index e706cc11ac..e07ec3b689 100644 --- a/unittest/force-styles/test_angle_style.cpp +++ b/unittest/force-styles/test_angle_style.cpp @@ -362,8 +362,9 @@ TEST(AngleStyle, plain) EXPECT_STRESS("run_stress (newton on)", angle->virial, test_config.run_stress, epsilon); stats.reset(); - int id = lmp->modify->find_compute("sum"); - double energy = lmp->modify->compute[id]->compute_scalar(); + auto *icompute = lmp->modify->get_compute_by_id("sum"); + double energy = 0.0; + if (icompute) energy = icompute->compute_scalar(); EXPECT_FP_LE_WITH_EPS(angle->energy, test_config.run_energy, epsilon); EXPECT_FP_LE_WITH_EPS(angle->energy, energy, epsilon); if (print_stats) std::cerr << "run_energy stats, newton on: " << stats << std::endl; @@ -393,8 +394,8 @@ TEST(AngleStyle, plain) EXPECT_STRESS("run_stress (newton off)", angle->virial, test_config.run_stress, epsilon); stats.reset(); - id = lmp->modify->find_compute("sum"); - energy = lmp->modify->compute[id]->compute_scalar(); + icompute = lmp->modify->get_compute_by_id("sum"); + if (icompute) energy = icompute->compute_scalar(); EXPECT_FP_LE_WITH_EPS(angle->energy, test_config.run_energy, epsilon); EXPECT_FP_LE_WITH_EPS(angle->energy, energy, epsilon); if (print_stats) std::cerr << "run_energy stats, newton off:" << stats << std::endl; @@ -480,8 +481,9 @@ TEST(AngleStyle, omp) EXPECT_STRESS("run_stress (newton on)", angle->virial, test_config.run_stress, 10 * epsilon); stats.reset(); - int id = lmp->modify->find_compute("sum"); - double energy = lmp->modify->compute[id]->compute_scalar(); + auto *icompute = lmp->modify->get_compute_by_id("sum"); + double energy = 0.0; + if (icompute) energy = icompute->compute_scalar(); EXPECT_FP_LE_WITH_EPS(angle->energy, test_config.run_energy, epsilon); // TODO: this is currently broken for OPENMP with angle style hybrid // needs to be fixed in the main code somewhere. Not sure where, though. @@ -515,8 +517,8 @@ TEST(AngleStyle, omp) 10 * epsilon); stats.reset(); - id = lmp->modify->find_compute("sum"); - energy = lmp->modify->compute[id]->compute_scalar(); + icompute = lmp->modify->get_compute_by_id("sum"); + if (icompute) energy = icompute->compute_scalar(); EXPECT_FP_LE_WITH_EPS(angle->energy, test_config.run_energy, epsilon); // TODO: this is currently broken for OPENMP with angle style hybrid // needs to be fixed in the main code somewhere. Not sure where, though. @@ -532,124 +534,124 @@ TEST(AngleStyle, omp) TEST(AngleStyle, kokkos_omp) { - if (!LAMMPS::is_installed_pkg("KOKKOS")) GTEST_SKIP(); - if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP(); - if (!Info::has_accelerator_feature("KOKKOS", "api", "openmp")) GTEST_SKIP(); + if (!LAMMPS::is_installed_pkg("KOKKOS")) GTEST_SKIP(); + if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP(); + if (!Info::has_accelerator_feature("KOKKOS", "api", "openmp")) GTEST_SKIP(); - LAMMPS::argv args = {"AngleStyle", "-log", "none", "-echo", "screen", "-nocite", - "-k", "on", "t", "4", "-sf", "kk"}; + LAMMPS::argv args = {"AngleStyle", "-log", "none", "-echo", "screen", "-nocite", + "-k", "on", "t", "4", "-sf", "kk"}; - ::testing::internal::CaptureStdout(); - LAMMPS *lmp = init_lammps(args, test_config, true); + ::testing::internal::CaptureStdout(); + LAMMPS *lmp = init_lammps(args, test_config, true); - std::string output = ::testing::internal::GetCapturedStdout(); - if (verbose) std::cout << output; + std::string output = ::testing::internal::GetCapturedStdout(); + if (verbose) std::cout << output; - if (!lmp) { - std::cerr << "One or more prerequisite styles with /kk suffix\n" - "are not available in this LAMMPS configuration:\n"; - for (auto &prerequisite : test_config.prerequisites) { - std::cerr << prerequisite.first << "_style " << prerequisite.second << "\n"; + if (!lmp) { + std::cerr << "One or more prerequisite styles with /kk suffix\n" + "are not available in this LAMMPS configuration:\n"; + for (auto &prerequisite : test_config.prerequisites) { + std::cerr << prerequisite.first << "_style " << prerequisite.second << "\n"; + } + GTEST_SKIP(); } - GTEST_SKIP(); - } - EXPECT_THAT(output, StartsWith("LAMMPS (")); - EXPECT_THAT(output, HasSubstr("Loop time")); + EXPECT_THAT(output, StartsWith("LAMMPS (")); + EXPECT_THAT(output, HasSubstr("Loop time")); - // abort if running in parallel and not all atoms are local - const int nlocal = lmp->atom->nlocal; - ASSERT_EQ(lmp->atom->natoms, nlocal); + // abort if running in parallel and not all atoms are local + const int nlocal = lmp->atom->nlocal; + ASSERT_EQ(lmp->atom->natoms, nlocal); - // relax error a bit for KOKKOS package - double epsilon = 5.0 * test_config.epsilon; + // relax error a bit for KOKKOS package + double epsilon = 5.0 * test_config.epsilon; - ErrorStats stats; - auto angle = lmp->force->angle; + ErrorStats stats; + auto angle = lmp->force->angle; - EXPECT_FORCES("init_forces (newton on)", lmp->atom, test_config.init_forces, epsilon); - EXPECT_STRESS("init_stress (newton on)", angle->virial, test_config.init_stress, epsilon); - - stats.reset(); - EXPECT_FP_LE_WITH_EPS(angle->energy, test_config.init_energy, epsilon); - if (print_stats) std::cerr << "init_energy stats, newton on: " << stats << std::endl; - - if (!verbose) ::testing::internal::CaptureStdout(); - run_lammps(lmp); - if (!verbose) ::testing::internal::GetCapturedStdout(); - - EXPECT_FORCES("run_forces (newton on)", lmp->atom, test_config.run_forces, 10 * epsilon); - EXPECT_STRESS("run_stress (newton on)", angle->virial, test_config.run_stress, epsilon); - - stats.reset(); - int id = lmp->modify->find_compute("sum"); - double energy = lmp->modify->compute[id]->compute_scalar(); - EXPECT_FP_LE_WITH_EPS(angle->energy, test_config.run_energy, epsilon); - EXPECT_FP_LE_WITH_EPS(angle->energy, energy, epsilon); - if (print_stats) std::cerr << "run_energy stats, newton on: " << stats << std::endl; - - if (!verbose) ::testing::internal::CaptureStdout(); - cleanup_lammps(lmp, test_config); - lmp = init_lammps(args, test_config, false); - if (!verbose) ::testing::internal::GetCapturedStdout(); - - // skip over these tests if newton bond is forced to be on - if (lmp->force->newton_bond == 0) { - angle = lmp->force->angle; - - EXPECT_FORCES("init_forces (newton off)", lmp->atom, test_config.init_forces, epsilon); - EXPECT_STRESS("init_stress (newton off)", angle->virial, test_config.init_stress, - 2 * epsilon); + EXPECT_FORCES("init_forces (newton on)", lmp->atom, test_config.init_forces, epsilon); + EXPECT_STRESS("init_stress (newton on)", angle->virial, test_config.init_stress, epsilon); stats.reset(); EXPECT_FP_LE_WITH_EPS(angle->energy, test_config.init_energy, epsilon); - if (print_stats) std::cerr << "init_energy stats, newton off:" << stats << std::endl; + if (print_stats) std::cerr << "init_energy stats, newton on: " << stats << std::endl; if (!verbose) ::testing::internal::CaptureStdout(); run_lammps(lmp); if (!verbose) ::testing::internal::GetCapturedStdout(); - EXPECT_FORCES("run_forces (newton off)", lmp->atom, test_config.run_forces, 10 * epsilon); - EXPECT_STRESS("run_stress (newton off)", angle->virial, test_config.run_stress, epsilon); + EXPECT_FORCES("run_forces (newton on)", lmp->atom, test_config.run_forces, 10 * epsilon); + EXPECT_STRESS("run_stress (newton on)", angle->virial, test_config.run_stress, epsilon); stats.reset(); - id = lmp->modify->find_compute("sum"); - energy = lmp->modify->compute[id]->compute_scalar(); + auto *icompute = lmp->modify->get_compute_by_id("sum"); + double energy = 0.0; + if (icompute) energy = icompute->compute_scalar(); EXPECT_FP_LE_WITH_EPS(angle->energy, test_config.run_energy, epsilon); EXPECT_FP_LE_WITH_EPS(angle->energy, energy, epsilon); - if (print_stats) std::cerr << "run_energy stats, newton off:" << stats << std::endl; - } + if (print_stats) std::cerr << "run_energy stats, newton on: " << stats << std::endl; - if (!verbose) ::testing::internal::CaptureStdout(); - restart_lammps(lmp, test_config); - if (!verbose) ::testing::internal::GetCapturedStdout(); + if (!verbose) ::testing::internal::CaptureStdout(); + cleanup_lammps(lmp, test_config); + lmp = init_lammps(args, test_config, false); + if (!verbose) ::testing::internal::GetCapturedStdout(); - angle = lmp->force->angle; - EXPECT_FORCES("restart_forces", lmp->atom, test_config.init_forces, epsilon); - EXPECT_STRESS("restart_stress", angle->virial, test_config.init_stress, epsilon); + // skip over these tests if newton bond is forced to be on + if (lmp->force->newton_bond == 0) { + angle = lmp->force->angle; - stats.reset(); - EXPECT_FP_LE_WITH_EPS(angle->energy, test_config.init_energy, epsilon); - if (print_stats) std::cerr << "restart_energy stats:" << stats << std::endl; + EXPECT_FORCES("init_forces (newton off)", lmp->atom, test_config.init_forces, epsilon); + EXPECT_STRESS("init_stress (newton off)", angle->virial, test_config.init_stress, + 2 * epsilon); - if (!verbose) ::testing::internal::CaptureStdout(); - data_lammps(lmp, test_config); - if (!verbose) ::testing::internal::GetCapturedStdout(); + stats.reset(); + EXPECT_FP_LE_WITH_EPS(angle->energy, test_config.init_energy, epsilon); + if (print_stats) std::cerr << "init_energy stats, newton off:" << stats << std::endl; - angle = lmp->force->angle; - EXPECT_FORCES("data_forces", lmp->atom, test_config.init_forces, epsilon); - EXPECT_STRESS("data_stress", angle->virial, test_config.init_stress, epsilon); + if (!verbose) ::testing::internal::CaptureStdout(); + run_lammps(lmp); + if (!verbose) ::testing::internal::GetCapturedStdout(); - stats.reset(); - EXPECT_FP_LE_WITH_EPS(angle->energy, test_config.init_energy, epsilon); - if (print_stats) std::cerr << "data_energy stats:" << stats << std::endl; + EXPECT_FORCES("run_forces (newton off)", lmp->atom, test_config.run_forces, 10 * epsilon); + EXPECT_STRESS("run_stress (newton off)", angle->virial, test_config.run_stress, epsilon); - if (!verbose) ::testing::internal::CaptureStdout(); - cleanup_lammps(lmp, test_config); - if (!verbose) ::testing::internal::GetCapturedStdout(); + stats.reset(); + icompute = lmp->modify->get_compute_by_id("sum"); + if (icompute) energy = icompute->compute_scalar(); + EXPECT_FP_LE_WITH_EPS(angle->energy, test_config.run_energy, epsilon); + EXPECT_FP_LE_WITH_EPS(angle->energy, energy, epsilon); + if (print_stats) std::cerr << "run_energy stats, newton off:" << stats << std::endl; + } + + if (!verbose) ::testing::internal::CaptureStdout(); + restart_lammps(lmp, test_config); + if (!verbose) ::testing::internal::GetCapturedStdout(); + + angle = lmp->force->angle; + EXPECT_FORCES("restart_forces", lmp->atom, test_config.init_forces, epsilon); + EXPECT_STRESS("restart_stress", angle->virial, test_config.init_stress, epsilon); + + stats.reset(); + EXPECT_FP_LE_WITH_EPS(angle->energy, test_config.init_energy, epsilon); + if (print_stats) std::cerr << "restart_energy stats:" << stats << std::endl; + + if (!verbose) ::testing::internal::CaptureStdout(); + data_lammps(lmp, test_config); + if (!verbose) ::testing::internal::GetCapturedStdout(); + + angle = lmp->force->angle; + EXPECT_FORCES("data_forces", lmp->atom, test_config.init_forces, epsilon); + EXPECT_STRESS("data_stress", angle->virial, test_config.init_stress, epsilon); + + stats.reset(); + EXPECT_FP_LE_WITH_EPS(angle->energy, test_config.init_energy, epsilon); + if (print_stats) std::cerr << "data_energy stats:" << stats << std::endl; + + if (!verbose) ::testing::internal::CaptureStdout(); + cleanup_lammps(lmp, test_config); + if (!verbose) ::testing::internal::GetCapturedStdout(); }; - TEST(AngleStyle, numdiff) { if (!LAMMPS::is_installed_pkg("EXTRA-FIX")) GTEST_SKIP(); @@ -766,11 +768,11 @@ TEST(AngleStyle, single) nangletypes)); if (utils::strmatch(test_config.angle_style, "^spica")) { - command("pair_style lj/spica 8.0"); - command("pair_coeff * * lj9_6 0.02 2.5"); + command("pair_style lj/spica 8.0"); + command("pair_coeff * * lj9_6 0.02 2.5"); } else { - command("pair_style zero 8.0"); - command("pair_coeff * *"); + command("pair_style zero 8.0"); + command("pair_coeff * *"); } command("angle_style " + test_config.angle_style); diff --git a/unittest/force-styles/test_bond_style.cpp b/unittest/force-styles/test_bond_style.cpp index 81b105259d..39316ec035 100644 --- a/unittest/force-styles/test_bond_style.cpp +++ b/unittest/force-styles/test_bond_style.cpp @@ -362,8 +362,9 @@ TEST(BondStyle, plain) EXPECT_STRESS("run_stress (newton on)", bond->virial, test_config.run_stress, epsilon); stats.reset(); - int id = lmp->modify->find_compute("sum"); - double energy = lmp->modify->compute[id]->compute_scalar(); + auto *icompute = lmp->modify->get_compute_by_id("sum"); + double energy = 0.0; + if (icompute) energy = icompute->compute_scalar(); EXPECT_FP_LE_WITH_EPS(bond->energy, test_config.run_energy, epsilon); EXPECT_FP_LE_WITH_EPS(bond->energy, energy, epsilon); if (print_stats) std::cerr << "run_energy stats, newton on: " << stats << std::endl; @@ -393,8 +394,8 @@ TEST(BondStyle, plain) EXPECT_STRESS("run_stress (newton off)", bond->virial, test_config.run_stress, epsilon); stats.reset(); - id = lmp->modify->find_compute("sum"); - energy = lmp->modify->compute[id]->compute_scalar(); + icompute = lmp->modify->get_compute_by_id("sum"); + if (icompute) energy = icompute->compute_scalar(); EXPECT_FP_LE_WITH_EPS(bond->energy, test_config.run_energy, epsilon); EXPECT_FP_LE_WITH_EPS(bond->energy, energy, epsilon); if (print_stats) std::cerr << "run_energy stats, newton off:" << stats << std::endl; @@ -482,8 +483,9 @@ TEST(BondStyle, omp) EXPECT_STRESS("run_stress (newton on)", bond->virial, test_config.run_stress, 10 * epsilon); stats.reset(); - int id = lmp->modify->find_compute("sum"); - double energy = lmp->modify->compute[id]->compute_scalar(); + auto *icompute = lmp->modify->get_compute_by_id("sum"); + double energy = 0.0; + if (icompute) energy = icompute->compute_scalar(); EXPECT_FP_LE_WITH_EPS(bond->energy, test_config.run_energy, epsilon); // TODO: this is currently broken for OPENMP with bond style hybrid // needs to be fixed in the main code somewhere. Not sure where, though. @@ -517,8 +519,8 @@ TEST(BondStyle, omp) 10 * epsilon); stats.reset(); - id = lmp->modify->find_compute("sum"); - energy = lmp->modify->compute[id]->compute_scalar(); + icompute = lmp->modify->get_compute_by_id("sum"); + if (icompute) energy = icompute->compute_scalar(); EXPECT_FP_LE_WITH_EPS(bond->energy, test_config.run_energy, epsilon); // TODO: this is currently broken for OPENMP with bond style hybrid // needs to be fixed in the main code somewhere. Not sure where, though. @@ -584,13 +586,13 @@ TEST(BondStyle, kokkos_omp) EXPECT_STRESS("run_stress (newton on)", bond->virial, test_config.run_stress, 10 * epsilon); stats.reset(); - int id = lmp->modify->find_compute("sum"); - double energy = lmp->modify->compute[id]->compute_scalar(); + auto *icompute = lmp->modify->get_compute_by_id("sum"); + if (icompute) icompute->compute_scalar(); EXPECT_FP_LE_WITH_EPS(bond->energy, test_config.run_energy, epsilon); // FIXME: this is currently broken ??? for KOKKOS with bond style hybrid // needs to be fixed in the main code somewhere. Not sure where, though. - //if (test_config.bond_style.substr(0, 6) != "hybrid") + // if (test_config.bond_style.substr(0, 6) != "hybrid") // EXPECT_FP_LE_WITH_EPS(bond->energy, energy, epsilon); if (print_stats) std::cerr << "run_energy stats, newton on: " << stats << std::endl; @@ -621,13 +623,13 @@ TEST(BondStyle, kokkos_omp) 10 * epsilon); stats.reset(); - id = lmp->modify->find_compute("sum"); - energy = lmp->modify->compute[id]->compute_scalar(); + icompute = lmp->modify->get_compute_by_id("sum"); + if (icompute) icompute->compute_scalar(); EXPECT_FP_LE_WITH_EPS(bond->energy, test_config.run_energy, epsilon); // FIXME: this is currently broken ??? for KOKKOS with bond style hybrid // needs to be fixed in the main code somewhere. Not sure where, though. - //if (test_config.bond_style.substr(0, 6) != "hybrid") + // if (test_config.bond_style.substr(0, 6) != "hybrid") // EXPECT_FP_LE_WITH_EPS(bond->energy, energy, epsilon); if (print_stats) std::cerr << "run_energy stats, newton off:" << stats << std::endl; diff --git a/unittest/force-styles/test_dihedral_style.cpp b/unittest/force-styles/test_dihedral_style.cpp index 324745cc41..656a45861e 100644 --- a/unittest/force-styles/test_dihedral_style.cpp +++ b/unittest/force-styles/test_dihedral_style.cpp @@ -363,8 +363,9 @@ TEST(DihedralStyle, plain) EXPECT_STRESS("run_stress (newton on)", dihedral->virial, test_config.run_stress, epsilon); stats.reset(); - int id = lmp->modify->find_compute("sum"); - double energy = lmp->modify->compute[id]->compute_scalar(); + auto *icompute = lmp->modify->get_compute_by_id("sum"); + double energy = 0.0; + if (icompute) energy = icompute->compute_scalar(); EXPECT_FP_LE_WITH_EPS(dihedral->energy, test_config.run_energy, epsilon); EXPECT_FP_LE_WITH_EPS(dihedral->energy, energy, epsilon); if (print_stats) std::cerr << "run_energy stats, newton on: " << stats << std::endl; @@ -394,8 +395,8 @@ TEST(DihedralStyle, plain) EXPECT_STRESS("run_stress (newton off)", dihedral->virial, test_config.run_stress, epsilon); stats.reset(); - id = lmp->modify->find_compute("sum"); - energy = lmp->modify->compute[id]->compute_scalar(); + icompute = lmp->modify->get_compute_by_id("sum"); + if (icompute) energy = icompute->compute_scalar(); EXPECT_FP_LE_WITH_EPS(dihedral->energy, test_config.run_energy, epsilon); EXPECT_FP_LE_WITH_EPS(dihedral->energy, energy, epsilon); if (print_stats) std::cerr << "run_energy stats, newton off:" << stats << std::endl; @@ -484,8 +485,9 @@ TEST(DihedralStyle, omp) EXPECT_STRESS("run_stress (newton on)", dihedral->virial, test_config.run_stress, 10 * epsilon); stats.reset(); - int id = lmp->modify->find_compute("sum"); - double energy = lmp->modify->compute[id]->compute_scalar(); + auto *icompute = lmp->modify->get_compute_by_id("sum"); + double energy = 0.0; + if (icompute) energy = icompute->compute_scalar(); EXPECT_FP_LE_WITH_EPS(dihedral->energy, test_config.run_energy, epsilon); // TODO: this is currently broken for OPENMP with dihedral style hybrid // needs to be fixed in the main code somewhere. Not sure where, though. @@ -519,8 +521,8 @@ TEST(DihedralStyle, omp) 10 * epsilon); stats.reset(); - id = lmp->modify->find_compute("sum"); - energy = lmp->modify->compute[id]->compute_scalar(); + icompute = lmp->modify->get_compute_by_id("sum"); + if (icompute) energy = icompute->compute_scalar(); EXPECT_FP_LE_WITH_EPS(dihedral->energy, test_config.run_energy, epsilon); // TODO: this is currently broken for OPENMP with dihedral style hybrid // needs to be fixed in the main code somewhere. Not sure where, though. @@ -587,8 +589,8 @@ TEST(DihedralStyle, kokkos_omp) EXPECT_STRESS("run_stress (newton on)", dihedral->virial, test_config.run_stress, 10 * epsilon); stats.reset(); - int id = lmp->modify->find_compute("sum"); - double energy = lmp->modify->compute[id]->compute_scalar(); + auto *icompute = lmp->modify->get_compute_by_id("sum"); + if (icompute) icompute->compute_scalar(); EXPECT_FP_LE_WITH_EPS(dihedral->energy, test_config.run_energy, epsilon); // FIXME: this is currently broken ??? for KOKKOS with dihedral style hybrid @@ -623,8 +625,8 @@ TEST(DihedralStyle, kokkos_omp) 10 * epsilon); stats.reset(); - id = lmp->modify->find_compute("sum"); - energy = lmp->modify->compute[id]->compute_scalar(); + auto *icompute = lmp->modify->get_compute_by_id("sum"); + if (icompute) icompute->compute_scalar(); EXPECT_FP_LE_WITH_EPS(dihedral->energy, test_config.run_energy, epsilon); // FIXME: this is currently broken ??? for KOKKOS with dihedral style hybrid diff --git a/unittest/force-styles/test_improper_style.cpp b/unittest/force-styles/test_improper_style.cpp index a65bf438df..bddb986d9c 100644 --- a/unittest/force-styles/test_improper_style.cpp +++ b/unittest/force-styles/test_improper_style.cpp @@ -356,8 +356,9 @@ TEST(ImproperStyle, plain) EXPECT_STRESS("run_stress (newton on)", improper->virial, test_config.run_stress, epsilon); stats.reset(); - int id = lmp->modify->find_compute("sum"); - double energy = lmp->modify->compute[id]->compute_scalar(); + auto *icompute = lmp->modify->get_compute_by_id("sum"); + double energy = 0.0; + if (icompute) energy = icompute->compute_scalar(); EXPECT_FP_LE_WITH_EPS(improper->energy, test_config.run_energy, epsilon); EXPECT_FP_LE_WITH_EPS(improper->energy, energy, epsilon); if (print_stats) std::cerr << "run_energy stats, newton on: " << stats << std::endl; @@ -387,8 +388,8 @@ TEST(ImproperStyle, plain) EXPECT_STRESS("run_stress (newton off)", improper->virial, test_config.run_stress, epsilon); stats.reset(); - id = lmp->modify->find_compute("sum"); - energy = lmp->modify->compute[id]->compute_scalar(); + icompute = lmp->modify->get_compute_by_id("sum"); + if (icompute) energy = icompute->compute_scalar(); EXPECT_FP_LE_WITH_EPS(improper->energy, test_config.run_energy, epsilon); EXPECT_FP_LE_WITH_EPS(improper->energy, energy, epsilon); if (print_stats) std::cerr << "run_energy stats, newton off:" << stats << std::endl; @@ -477,8 +478,9 @@ TEST(ImproperStyle, omp) EXPECT_STRESS("run_stress (newton on)", improper->virial, test_config.run_stress, 10 * epsilon); stats.reset(); - int id = lmp->modify->find_compute("sum"); - double energy = lmp->modify->compute[id]->compute_scalar(); + auto *icompute = lmp->modify->get_compute_by_id("sum"); + double energy = 0.0; + if (icompute) energy = icompute->compute_scalar(); EXPECT_FP_LE_WITH_EPS(improper->energy, test_config.run_energy, epsilon); // TODO: this is currently broken for OPENMP with improper style hybrid // needs to be fixed in the main code somewhere. Not sure where, though. @@ -512,8 +514,8 @@ TEST(ImproperStyle, omp) 10 * epsilon); stats.reset(); - id = lmp->modify->find_compute("sum"); - energy = lmp->modify->compute[id]->compute_scalar(); + icompute = lmp->modify->get_compute_by_id("sum"); + if (icompute) energy = icompute->compute_scalar(); EXPECT_FP_LE_WITH_EPS(improper->energy, test_config.run_energy, epsilon); // TODO: this is currently broken for OPENMP with improper style hybrid // needs to be fixed in the main code somewhere. Not sure where, though. @@ -532,8 +534,9 @@ TEST(ImproperStyle, kokkos_omp) if (!LAMMPS::is_installed_pkg("KOKKOS")) GTEST_SKIP(); if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP(); - LAMMPS::argv args = {"ImproperStyle", "-log", "none", "-echo", "screen", "-nocite", - "-k", "on", "t", "4", "-sf", "kk"}; + LAMMPS::argv args = {"ImproperStyle", "-log", "none", "-echo", "screen", + "-nocite", "-k", "on", "t", "4", + "-sf", "kk"}; ::testing::internal::CaptureStdout(); LAMMPS *lmp = init_lammps(args, test_config, true); @@ -579,12 +582,12 @@ TEST(ImproperStyle, kokkos_omp) EXPECT_STRESS("run_stress (newton on)", improper->virial, test_config.run_stress, 10 * epsilon); stats.reset(); - int id = lmp->modify->find_compute("sum"); - double energy = lmp->modify->compute[id]->compute_scalar(); + auto *icompute = lmp->modify->get_compute_by_id("sum"); + if (icompute) icompute->compute_scalar(); EXPECT_FP_LE_WITH_EPS(improper->energy, test_config.run_energy, epsilon); // FIXME: this is currently broken ??? for KOKKOS with improper style hybrid // needs to be fixed in the main code somewhere. Not sure where, though. - //if (test_config.improper_style.substr(0, 6) != "hybrid") + // if (test_config.improper_style.substr(0, 6) != "hybrid") // EXPECT_FP_LE_WITH_EPS(improper->energy, energy, epsilon); if (print_stats) std::cerr << "run_energy stats, newton on: " << stats << std::endl; @@ -614,12 +617,12 @@ TEST(ImproperStyle, kokkos_omp) 10 * epsilon); stats.reset(); - id = lmp->modify->find_compute("sum"); - energy = lmp->modify->compute[id]->compute_scalar(); + icompute = lmp->modify->get_compute_by_id("sum"); + if (icompute) icompute->compute_scalar(); EXPECT_FP_LE_WITH_EPS(improper->energy, test_config.run_energy, epsilon); // FIXME: this is currently broken ??? for KOKKOS with improper style hybrid // needs to be fixed in the main code somewhere. Not sure where, though. - //if (test_config.improper_style.substr(0, 6) != "hybrid") + // if (test_config.improper_style.substr(0, 6) != "hybrid") // EXPECT_FP_LE_WITH_EPS(improper->energy, energy, epsilon); if (print_stats) std::cerr << "run_energy stats, newton off:" << stats << std::endl; } From b300ef29ee3a3d222bd5cc28566d5c9ce29f168e Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 22 Aug 2024 23:39:29 -0400 Subject: [PATCH 438/499] simplify; make certain nmax is always initialized --- src/utils.cpp | 10 +++++----- 1 file changed, 5 insertions(+), 5 deletions(-) diff --git a/src/utils.cpp b/src/utils.cpp index dc6ee459a7..59984c8443 100644 --- a/src/utils.cpp +++ b/src/utils.cpp @@ -1005,8 +1005,6 @@ int utils::expand_type_int(const char *file, int line, const std::string &str, i char *typestr = expand_type(file, line, str, mode, lmp); int type = inumeric(file, line, typestr ? typestr : str, false, lmp); if (verify) { - int errorflag = 0; - if (type <= 0) errorflag = 1; int nmax; switch (mode) { case Atom::ATOM: @@ -1024,10 +1022,12 @@ int utils::expand_type_int(const char *file, int line, const std::string &str, i case Atom::IMPROPER: nmax = lmp->atom->nimpropertypes; break; + default: + nmax = 0; } - if (type > nmax) errorflag = 1; - if (errorflag) lmp->error->all(file, line, "{} type {} is out of bounds ({}-{})", - labeltypes[mode], type, 1, nmax); + if ((type <= 0) || (type > nmax)) + lmp->error->all(file, line, "{} type {} is out of bounds ({}-{})", labeltypes[mode], type, 1, + nmax); } delete[] typestr; return type; From 51a78a8a7fe1b2a6b010deb38bd6615ec0c80fb4 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 22 Aug 2024 23:55:42 -0400 Subject: [PATCH 439/499] make else branches only for fixes --- src/fix_ave_grid.cpp | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/src/fix_ave_grid.cpp b/src/fix_ave_grid.cpp index 53092900b3..ca89c918ba 100644 --- a/src/fix_ave_grid.cpp +++ b/src/fix_ave_grid.cpp @@ -463,7 +463,7 @@ void FixAveGrid::init() if (which[m] == ArgInfo::COMPUTE) { compute = modify->get_compute_by_index(value2index[m]); grid2d = (Grid2d *) compute->get_grid_by_index(value2grid[m]); - } else { + } else if (which[m] == ArgInfo::FIX) { fix = modify->get_fix_by_index(value2index[m]); grid2d = (Grid2d *) fix->get_grid_by_index(value2grid[m]); } @@ -475,7 +475,7 @@ void FixAveGrid::init() if (which[m] == ArgInfo::COMPUTE) { compute = modify->get_compute_by_index(value2index[m]); grid3d = (Grid3d *) compute->get_grid_by_index(value2grid[m]); - } else { + } else if (which[m] == ArgInfo::FIX) { fix = modify->get_fix_by_index(value2index[m]); grid3d = (Grid3d *) fix->get_grid_by_index(value2grid[m]); } @@ -1127,7 +1127,7 @@ void FixAveGrid::grid2grid() ovec2d = (double **) compute->get_griddata_by_index(idata); else oarray2d = (double ***) compute->get_griddata_by_index(idata); - } else { + } else if (which[m] == ArgInfo::FIX) { if (j == 0) ovec2d = (double **) fix->get_griddata_by_index(idata); else @@ -1165,7 +1165,7 @@ void FixAveGrid::grid2grid() ovec3d = (double ***) compute->get_griddata_by_index(idata); else oarray3d = (double ****) compute->get_griddata_by_index(idata); - } else { + } else if (which[m] == ArgInfo::FIX) { if (j == 0) { ovec3d = (double ***) fix->get_griddata_by_index(idata); } else From b28f18106c6c48a0fb3840364ac9d0e9f7da715e Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 22 Aug 2024 23:55:59 -0400 Subject: [PATCH 440/499] try to make coverity happy --- src/reader_native.cpp | 4 ++-- src/reader_xyz.cpp | 4 ++-- 2 files changed, 4 insertions(+), 4 deletions(-) diff --git a/src/reader_native.cpp b/src/reader_native.cpp index f0a4976038..9c3a74f36c 100644 --- a/src/reader_native.cpp +++ b/src/reader_native.cpp @@ -139,10 +139,10 @@ void ReaderNative::skip() // invoke read_lines() in chunks no larger than MAXSMALLINT - int nchunk; + bigint nchunk; while (nremain) { nchunk = MIN(nremain,MAXSMALLINT); - read_lines(nchunk); + read_lines((int)nchunk); nremain -= nchunk; } } diff --git a/src/reader_xyz.cpp b/src/reader_xyz.cpp index 385682533c..216651455b 100644 --- a/src/reader_xyz.cpp +++ b/src/reader_xyz.cpp @@ -90,11 +90,11 @@ void ReaderXYZ::skip() { // invoke read_lines() in chunks no larger than MAXSMALLINT - int nchunk; + bigint nchunk; bigint nremain = natoms; while (nremain) { nchunk = MIN(nremain,MAXSMALLINT); - read_lines(nchunk); + read_lines((int)nchunk); nremain -= nchunk; } } From f6d0d91e2b0a0356261927d85f66e64829b31b94 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 23 Aug 2024 00:02:59 -0400 Subject: [PATCH 441/499] make certain local virial storage is initialized --- src/OPENMP/pair_lj_cut_tip4p_cut_omp.cpp | 2 +- src/OPENMP/pair_lj_cut_tip4p_long_omp.cpp | 2 +- src/OPENMP/pair_lj_cut_tip4p_long_soft_omp.cpp | 2 +- src/OPENMP/pair_lj_long_tip4p_long_omp.cpp | 2 +- src/OPENMP/pair_tip4p_cut_omp.cpp | 2 +- src/OPENMP/pair_tip4p_long_omp.cpp | 2 +- src/OPENMP/pair_tip4p_long_soft_omp.cpp | 2 +- src/OPT/pair_lj_cut_tip4p_long_opt.cpp | 2 +- 8 files changed, 8 insertions(+), 8 deletions(-) diff --git a/src/OPENMP/pair_lj_cut_tip4p_cut_omp.cpp b/src/OPENMP/pair_lj_cut_tip4p_cut_omp.cpp index c54e681686..36033dcaf4 100644 --- a/src/OPENMP/pair_lj_cut_tip4p_cut_omp.cpp +++ b/src/OPENMP/pair_lj_cut_tip4p_cut_omp.cpp @@ -120,7 +120,7 @@ void PairLJCutTIP4PCutOMP::eval(int iifrom, int iito, ThrData * const thr) double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul; double r,rsq,r2inv,r6inv,forcecoul,forcelj,cforce; double factor_coul,factor_lj; - double v[6]; + double v[6] = {0.0, 0.0, 0.0, 0.0, 0.0, 0.0}; double fdx,fdy,fdz,fOx,fOy,fOz,fHx,fHy,fHz; dbl3_t x1,x2,xH1,xH2; diff --git a/src/OPENMP/pair_lj_cut_tip4p_long_omp.cpp b/src/OPENMP/pair_lj_cut_tip4p_long_omp.cpp index 8f824ca272..20d4b9481d 100644 --- a/src/OPENMP/pair_lj_cut_tip4p_long_omp.cpp +++ b/src/OPENMP/pair_lj_cut_tip4p_long_omp.cpp @@ -139,7 +139,7 @@ void PairLJCutTIP4PLongOMP::eval(int iifrom, int iito, ThrData * const thr) double r,rsq,r2inv,r6inv,forcecoul,forcelj,cforce; double factor_coul,factor_lj; double grij,expm2,prefactor,t,erfc; - double v[6]; + double v[6] = {0.0, 0.0, 0.0, 0.0, 0.0, 0.0}; double fdx,fdy,fdz,fOx,fOy,fOz,fHx,fHy,fHz; dbl3_t x1,x2,xH1,xH2; diff --git a/src/OPENMP/pair_lj_cut_tip4p_long_soft_omp.cpp b/src/OPENMP/pair_lj_cut_tip4p_long_soft_omp.cpp index a646a2dec1..66a1559448 100644 --- a/src/OPENMP/pair_lj_cut_tip4p_long_soft_omp.cpp +++ b/src/OPENMP/pair_lj_cut_tip4p_long_soft_omp.cpp @@ -127,7 +127,7 @@ void PairLJCutTIP4PLongSoftOMP::eval(int iifrom, int iito, ThrData * const thr) double factor_coul,factor_lj; double grij,expm2,prefactor,t,erfc; double denc, denlj, r4sig6; - double v[6]; + double v[6] = {0.0, 0.0, 0.0, 0.0, 0.0, 0.0}; double fdx,fdy,fdz,fOx,fOy,fOz,fHx,fHy,fHz; dbl3_t x1,x2,xH1,xH2; diff --git a/src/OPENMP/pair_lj_long_tip4p_long_omp.cpp b/src/OPENMP/pair_lj_long_tip4p_long_omp.cpp index b8206bd21f..f93c7f480d 100644 --- a/src/OPENMP/pair_lj_long_tip4p_long_omp.cpp +++ b/src/OPENMP/pair_lj_long_tip4p_long_omp.cpp @@ -1614,7 +1614,7 @@ void PairLJLongTIP4PLongOMP::eval_outer(int iifrom, int iito, ThrData * const th double qtmp,xtmp,ytmp,ztmp,delx,dely,delz; double r2inv,forcecoul,forcelj,cforce, respa_coul, respa_lj, frespa; double fdx,fdy,fdz,fOx,fOy,fOz,fHx,fHy,fHz; - double v[6]; + double v[6] = {0.0, 0.0, 0.0, 0.0, 0.0, 0.0}; dbl3_t x1,x2,xH1,xH2; const auto * _noalias const x = (dbl3_t *) atom->x[0]; diff --git a/src/OPENMP/pair_tip4p_cut_omp.cpp b/src/OPENMP/pair_tip4p_cut_omp.cpp index d43559fc81..a93a10f192 100644 --- a/src/OPENMP/pair_tip4p_cut_omp.cpp +++ b/src/OPENMP/pair_tip4p_cut_omp.cpp @@ -120,7 +120,7 @@ void PairTIP4PCutOMP::eval(int iifrom, int iito, ThrData * const thr) double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,ecoul; double r,rsq,r2inv,forcecoul,cforce; double factor_coul; - double v[6]; + double v[6] = {0.0, 0.0, 0.0, 0.0, 0.0, 0.0}; double fdx,fdy,fdz,fOx,fOy,fOz,fHx,fHy,fHz; dbl3_t x1,x2,xH1,xH2; diff --git a/src/OPENMP/pair_tip4p_long_omp.cpp b/src/OPENMP/pair_tip4p_long_omp.cpp index 186549a999..3d96c6ac2e 100644 --- a/src/OPENMP/pair_tip4p_long_omp.cpp +++ b/src/OPENMP/pair_tip4p_long_omp.cpp @@ -139,7 +139,7 @@ void PairTIP4PLongOMP::eval(int iifrom, int iito, ThrData * const thr) double r,rsq,r2inv,forcecoul,cforce; double factor_coul; double grij,expm2,prefactor,t,erfc; - double v[6]; + double v[6] = {0.0, 0.0, 0.0, 0.0, 0.0, 0.0}; double fdx,fdy,fdz,fOx,fOy,fOz,fHx,fHy,fHz; dbl3_t x1,x2,xH1,xH2; diff --git a/src/OPENMP/pair_tip4p_long_soft_omp.cpp b/src/OPENMP/pair_tip4p_long_soft_omp.cpp index d2fa95a10c..8799e05b21 100644 --- a/src/OPENMP/pair_tip4p_long_soft_omp.cpp +++ b/src/OPENMP/pair_tip4p_long_soft_omp.cpp @@ -124,7 +124,7 @@ void PairTIP4PLongSoftOMP::eval(int iifrom, int iito, ThrData * const thr) double r,rsq,forcecoul,cforce; double factor_coul,denc; double grij,expm2,prefactor,t,erfc; - double v[6]; + double v[6] = {0.0, 0.0, 0.0, 0.0, 0.0, 0.0}; double fdx,fdy,fdz,fOx,fOy,fOz,fHx,fHy,fHz; dbl3_t x1,x2,xH1,xH2; diff --git a/src/OPT/pair_lj_cut_tip4p_long_opt.cpp b/src/OPT/pair_lj_cut_tip4p_long_opt.cpp index 9a9e536bfe..e719efe138 100644 --- a/src/OPT/pair_lj_cut_tip4p_long_opt.cpp +++ b/src/OPT/pair_lj_cut_tip4p_long_opt.cpp @@ -107,7 +107,7 @@ void PairLJCutTIP4PLongOpt::eval() double r,rsq,r2inv,r6inv,forcecoul,forcelj,cforce; double factor_coul,factor_lj; double grij,expm2,prefactor,t,erfc; - double v[6]; + double v[6] = {0.0, 0.0, 0.0, 0.0, 0.0, 0.0}; double fdx,fdy,fdz,fOx,fOy,fOz,fHx,fHy,fHz; const double *x1,*x2,*xH1,*xH2; From d8329b30e1560a195a51ff9963a9c9d2008c37da Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 23 Aug 2024 00:09:41 -0400 Subject: [PATCH 442/499] force initialization --- src/region_cylinder.cpp | 1 + 1 file changed, 1 insertion(+) diff --git a/src/region_cylinder.cpp b/src/region_cylinder.cpp index 601f70e66b..11783dc125 100644 --- a/src/region_cylinder.cpp +++ b/src/region_cylinder.cpp @@ -33,6 +33,7 @@ enum { CONSTANT, VARIABLE }; RegCylinder::RegCylinder(LAMMPS *lmp, int narg, char **arg) : Region(lmp, narg, arg), c1str(nullptr), c2str(nullptr), rstr(nullptr) { + c1style = c2style = CONSTANT; options(narg - 8, &arg[8]); // check open face settings From 4f3004fc408e8931d54875d339ae8883b9421a10 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 23 Aug 2024 00:22:14 -0400 Subject: [PATCH 443/499] we use PNG version of logo --- .../_static/lammps-logo-large.jpg | Bin 175008 -> 0 bytes 1 file changed, 0 insertions(+), 0 deletions(-) delete mode 100644 doc/utils/sphinx-config/_static/lammps-logo-large.jpg diff --git a/doc/utils/sphinx-config/_static/lammps-logo-large.jpg b/doc/utils/sphinx-config/_static/lammps-logo-large.jpg deleted file mode 100644 index 8cb15e77b20354c6c8a7dfd138ac3702066433a7..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 175008 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z|5Ddx3gITHxToEwD~){fyV#1Ytk%3m;ljW+$C~}M5`UaC5bVKCw^t2OS>TNrMa>FR zIWMsoyS}g14@9>fcUgr}-t+= znw3|b!qkL?rpj6aRme(EU~dHq(~u|PQ$e<-)_oDof!~KJd>Y8IF@N%UYuw`S9NT=MEcuJ)#a1IeTK>Mq+{vV8CNsvI zbg?2<`TN6dAW8?p0G>)YVt%>4<_+4+|dw_(8FE*H)!xb znp+;VTzbV2S*Jfi4X;%SnO)n4 znTlwle}s^-61$e13ECUZlxViH0xVp?v=sX~d9|arS#kB`oS<;$e3L?-ouNJn_=39{ z8JKe*#(%8SUbUIIfrt%D;wFh0OvixW-sumhheXuew~6hub3s)G8#1`^TBz(Wpk715 zhz81fJep(ojP__dIZS3G1oPKROheqr7oML52rB4-7mw;lHDR79>{-lyC zbxk&BFSxg9P_3dnYeYnanXSOMU9627vnny(Wh=#CvcrG4R2D%8oaEz-5s#Sy-97+GqxpuC7`q6WZb!jLWLeeKQssAov51KmtIO!P$SvhM+6Mr}0w^ L{>Ntk_Hpblb!+SL From 1b339b84e1c9d2ffa853bd8ef4d40b7dd0408080 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 23 Aug 2024 02:24:18 -0400 Subject: [PATCH 444/499] forgot to store chart update preference --- tools/lammps-gui/preferences.cpp | 2 ++ 1 file changed, 2 insertions(+) diff --git a/tools/lammps-gui/preferences.cpp b/tools/lammps-gui/preferences.cpp index 2955d37eb1..ab6397f7bd 100644 --- a/tools/lammps-gui/preferences.cpp +++ b/tools/lammps-gui/preferences.cpp @@ -171,6 +171,8 @@ void Preferences::accept() auto *spin = tabWidget->findChild("updfreq"); if (spin) settings->setValue("updfreq", spin->value()); + spin = tabWidget->findChild("updchart"); + if (spin) settings->setValue("updchart", spin->value()); if (need_relaunch) { QMessageBox msg(QMessageBox::Information, QString("Relaunching LAMMPS-GUI"), From a20997b7cdb16dae39acb8accd8a55f0f519279d Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 23 Aug 2024 03:16:48 -0400 Subject: [PATCH 445/499] regularize application startup. use Qt's command line parser support --- tools/lammps-gui/lammpsgui.cpp | 12 ----------- tools/lammps-gui/main.cpp | 38 +++++++++++++++++++++++----------- 2 files changed, 26 insertions(+), 24 deletions(-) diff --git a/tools/lammps-gui/lammpsgui.cpp b/tools/lammps-gui/lammpsgui.cpp index 32b23c9d12..533d13965d 100644 --- a/tools/lammps-gui/lammpsgui.cpp +++ b/tools/lammps-gui/lammpsgui.cpp @@ -40,7 +40,6 @@ #include #include #include -#include #include #include #include @@ -76,9 +75,6 @@ LammpsGui::LammpsGui(QWidget *parent, const char *filename) : prefdialog(nullptr), lammpsstatus(nullptr), varwindow(nullptr), wizard(nullptr), runner(nullptr), is_running(false), run_counter(0) { - // enforce using the plain ASCII C locale within the GUI. - QLocale::setDefault(QLocale("C")); - #if QT_VERSION < QT_VERSION_CHECK(6, 0, 0) // register QList only needed for Qt5 qRegisterMetaTypeStreamOperators>("QList"); @@ -95,14 +91,6 @@ LammpsGui::LammpsGui(QWidget *parent, const char *filename) : if (current_dir == "/") current_dir = QDir::homePath(); inspectList.clear(); -#define stringify(x) myxstr(x) -#define myxstr(x) #x - QCoreApplication::setOrganizationName("The LAMMPS Developers"); - QCoreApplication::setOrganizationDomain("lammps.org"); - QCoreApplication::setApplicationName("LAMMPS-GUI - QT" stringify(QT_VERSION_MAJOR)); -#undef stringify -#undef myxstr - // restore and initialize settings QSettings settings; diff --git a/tools/lammps-gui/main.cpp b/tools/lammps-gui/main.cpp index 4820d48ebb..736a37d58b 100644 --- a/tools/lammps-gui/main.cpp +++ b/tools/lammps-gui/main.cpp @@ -14,28 +14,42 @@ #include "lammpsgui.h" #include +#include +#include +#include #include #include +#define stringify(x) myxstr(x) +#define myxstr(x) #x + int main(int argc, char *argv[]) { - QApplication a(argc, argv); + Q_INIT_RESOURCE(lammpsgui); + QApplication app(argc, argv); + // enforce using the plain ASCII C locale within the GUI. + QLocale::setDefault(QLocale::c()); + QCoreApplication::setOrganizationName("The LAMMPS Developers"); + QCoreApplication::setOrganizationDomain("lammps.org"); + QCoreApplication::setApplicationName("LAMMPS-GUI - QT" stringify(QT_VERSION_MAJOR)); + QCoreApplication::setApplicationVersion(LAMMPS_GUI_VERSION); + QCommandLineParser parser; + parser.setApplicationDescription( + "\nThis is LAMMPS-GUI v" LAMMPS_GUI_VERSION "\n" + "\nA graphical editor for LAMMPS input files with syntax highlighting and\n" + "auto-completion that can run LAMMPS directly. It has built-in capabilities\n" + "for monitoring, visualization, plotting, and capturing console output."); + parser.addHelpOption(); + parser.addVersionOption(); + parser.addPositionalArgument("file", "The LAMMPS input file to open (optional)."); + parser.process(app); // this removes known arguments const char *infile = nullptr; - if (argc > 1) { - infile = argv[1]; - if ((strcmp(infile, "-help") == 0) || (strcmp(infile, "-h") == 0)) { - printf("This is LAMMPS-GUI version " LAMMPS_GUI_VERSION - " using Qt version " QT_VERSION_STR "\n"); - printf("Usage: %s [-h|-help|]\n", argv[0]); - return 1; - } - } - + if (argc > 1) infile = argv[1]; LammpsGui w(nullptr, infile); w.show(); - return QApplication::exec(); + return app.exec(); } // Local Variables: From 2beda14b238d82478c3ada9b720b4b199b8c95ab Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 23 Aug 2024 03:26:46 -0400 Subject: [PATCH 446/499] clear clipboard before exiting --- tools/lammps-gui/imageviewer.cpp | 2 ++ tools/lammps-gui/lammpsgui.cpp | 5 +++++ 2 files changed, 7 insertions(+) diff --git a/tools/lammps-gui/imageviewer.cpp b/tools/lammps-gui/imageviewer.cpp index ff96967498..725d557606 100644 --- a/tools/lammps-gui/imageviewer.cpp +++ b/tools/lammps-gui/imageviewer.cpp @@ -498,7 +498,9 @@ void ImageViewer::cmd_to_clipboard() for (int i = modidx + 1; i < maxidx; ++i) dumpcmd += blank + words[i]; dumpcmd += '\n'; +#if QT_CONFIG(clipboard) QGuiApplication::clipboard()->setText(dumpcmd); +#endif } void ImageViewer::change_group(int) diff --git a/tools/lammps-gui/lammpsgui.cpp b/tools/lammps-gui/lammpsgui.cpp index 533d13965d..fe94df387a 100644 --- a/tools/lammps-gui/lammpsgui.cpp +++ b/tools/lammps-gui/lammpsgui.cpp @@ -904,6 +904,9 @@ void LammpsGui::quit() settings.setValue("mainy", height()); } settings.sync(); +#if QT_CONFIG(clipboard) + QGuiApplication::clipboard()->setText(""); +#endif QCoreApplication::quit(); } @@ -1457,8 +1460,10 @@ void LammpsGui::about() } to_clipboard += info.c_str(); +#if QT_CONFIG(clipboard) QGuiApplication::clipboard()->setText(to_clipboard); info += "(Note: this text has been copied to the clipboard)\n"; +#endif QMessageBox msg; msg.setWindowTitle("About LAMMPS-GUI"); From bc701c20f715d42acd7c3a74927afa4aff5d5e47 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 23 Aug 2024 03:30:56 -0400 Subject: [PATCH 447/499] cleaning clipboard has no effect --- tools/lammps-gui/lammpsgui.cpp | 3 --- 1 file changed, 3 deletions(-) diff --git a/tools/lammps-gui/lammpsgui.cpp b/tools/lammps-gui/lammpsgui.cpp index fe94df387a..8162507d02 100644 --- a/tools/lammps-gui/lammpsgui.cpp +++ b/tools/lammps-gui/lammpsgui.cpp @@ -904,9 +904,6 @@ void LammpsGui::quit() settings.setValue("mainy", height()); } settings.sync(); -#if QT_CONFIG(clipboard) - QGuiApplication::clipboard()->setText(""); -#endif QCoreApplication::quit(); } From ec0cdb8bdcf90a6e5a94aced5c30872177aaf3ab Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 24 Aug 2024 02:11:18 -0400 Subject: [PATCH 448/499] tweak background color settings --- tools/lammps-gui/codeeditor.cpp | 3 +++ tools/lammps-gui/lammpsgui.cpp | 1 + 2 files changed, 4 insertions(+) diff --git a/tools/lammps-gui/codeeditor.cpp b/tools/lammps-gui/codeeditor.cpp index fd86b5199e..f5ecdd0b0f 100644 --- a/tools/lammps-gui/codeeditor.cpp +++ b/tools/lammps-gui/codeeditor.cpp @@ -218,7 +218,10 @@ CodeEditor::CodeEditor(QWidget *parent) : help_index.close(); } + setBackgroundRole(QPalette::Light); lineNumberArea = new LineNumberArea(this); + lineNumberArea->setBackgroundRole(QPalette::Dark); + lineNumberArea->setAutoFillBackground(true); connect(this, &CodeEditor::blockCountChanged, this, &CodeEditor::updateLineNumberAreaWidth); connect(this, &CodeEditor::updateRequest, this, &CodeEditor::updateLineNumberArea); updateLineNumberAreaWidth(0); diff --git a/tools/lammps-gui/lammpsgui.cpp b/tools/lammps-gui/lammpsgui.cpp index 8162507d02..d4705645d2 100644 --- a/tools/lammps-gui/lammpsgui.cpp +++ b/tools/lammps-gui/lammpsgui.cpp @@ -90,6 +90,7 @@ LammpsGui::LammpsGui(QWidget *parent, const char *filename) : // use $HOME if we get dropped to "/" like on macOS if (current_dir == "/") current_dir = QDir::homePath(); inspectList.clear(); + setAutoFillBackground(true); // restore and initialize settings QSettings settings; From 72873b0dca14430af1e7fd1f561c41b4c895558e Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 24 Aug 2024 02:56:47 -0400 Subject: [PATCH 449/499] line number area attempts to be dark mode compatible --- tools/lammps-gui/codeeditor.cpp | 2 +- tools/lammps-gui/lammps-gui.appdata.xml | 3 +++ 2 files changed, 4 insertions(+), 1 deletion(-) diff --git a/tools/lammps-gui/codeeditor.cpp b/tools/lammps-gui/codeeditor.cpp index f5ecdd0b0f..8083f1e2c5 100644 --- a/tools/lammps-gui/codeeditor.cpp +++ b/tools/lammps-gui/codeeditor.cpp @@ -672,7 +672,7 @@ void CodeEditor::lineNumberAreaPaintEvent(QPaintEvent *event) if (block.isVisible() && bottom >= event->rect().top()) { QString number = QString::number(blockNumber + 1) + " "; if ((highlight == NO_HIGHLIGHT) || (blockNumber != std::abs(highlight))) { - painter.setPen(Qt::black); + painter.setPen(palette().color(QPalette::WindowText)); } else { number = QString(">") + QString::number(blockNumber + 1) + "<"; if (highlight < 0) diff --git a/tools/lammps-gui/lammps-gui.appdata.xml b/tools/lammps-gui/lammps-gui.appdata.xml index 95652129a1..46fcc86125 100644 --- a/tools/lammps-gui/lammps-gui.appdata.xml +++ b/tools/lammps-gui/lammps-gui.appdata.xml @@ -56,6 +56,9 @@ + Added search and replace functionality. + Converged command line argument parsing using Qt facilities + Dark mode compatible From 1b3652583b7e2cb6edb38132f1f32a4101b54289 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 24 Aug 2024 11:39:54 -0400 Subject: [PATCH 450/499] implement text search and replace functionality --- tools/lammps-gui/CMakeLists.txt | 2 + tools/lammps-gui/findandreplace.cpp | 148 ++++++++++++++++++++++++ tools/lammps-gui/findandreplace.h | 46 ++++++++ tools/lammps-gui/icons/search.png | Bin 0 -> 4821 bytes tools/lammps-gui/imageviewer.h | 3 +- tools/lammps-gui/lammps-gui.appdata.xml | 2 +- tools/lammps-gui/lammpsgui.cpp | 10 ++ tools/lammps-gui/lammpsgui.h | 1 + tools/lammps-gui/lammpsgui.qrc | 1 + tools/lammps-gui/lammpsgui.ui | 15 ++- 10 files changed, 225 insertions(+), 3 deletions(-) create mode 100644 tools/lammps-gui/findandreplace.cpp create mode 100644 tools/lammps-gui/findandreplace.h create mode 100644 tools/lammps-gui/icons/search.png diff --git a/tools/lammps-gui/CMakeLists.txt b/tools/lammps-gui/CMakeLists.txt index 73e945820b..1732169bba 100644 --- a/tools/lammps-gui/CMakeLists.txt +++ b/tools/lammps-gui/CMakeLists.txt @@ -130,6 +130,8 @@ set(PROJECT_SOURCES chartviewer.h codeeditor.cpp codeeditor.h + findandreplace.cpp + findandreplace.h helpers.cpp highlighter.cpp highlighter.h diff --git a/tools/lammps-gui/findandreplace.cpp b/tools/lammps-gui/findandreplace.cpp new file mode 100644 index 0000000000..d3ef6409b5 --- /dev/null +++ b/tools/lammps-gui/findandreplace.cpp @@ -0,0 +1,148 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#include "findandreplace.h" + +#include "codeeditor.h" +#include "lammpsgui.h" + +#include +#include +#include +#include +#include +#include +#include +#include +#include +#include +#include +#include + +/* ---------------------------------------------------------------------- */ + +FindAndReplace::FindAndReplace(CodeEditor *_editor, QWidget *parent) : + QDialog(parent), editor(_editor), search(nullptr), replace(nullptr), withcase(nullptr), + wrap(nullptr), whole(nullptr) +{ + auto *layout = new QGridLayout; + search = new QLineEdit; + replace = new QLineEdit; + withcase = new QCheckBox("Match case"); + wrap = new QCheckBox("Wrap around"); + whole = new QCheckBox("Whole word"); + auto *next = new QPushButton("Next"); + auto *replone = new QPushButton("Replace"); + auto *replall = new QPushButton("Replace All"); + auto *done = new QPushButton("Done"); + + layout->addWidget(new QLabel("Find:"), 0, 0, Qt::AlignRight); + layout->addWidget(search, 0, 1, 1, 2, Qt::AlignLeft); + layout->addWidget(new QLabel("Replace with:"), 1, 0, Qt::AlignRight); + layout->addWidget(replace, 1, 1, 1, 2, Qt::AlignLeft); + layout->addWidget(withcase, 2, 0, Qt::AlignLeft); + layout->addWidget(wrap, 2, 1, Qt::AlignLeft); + layout->addWidget(whole, 2, 2, Qt::AlignLeft); + wrap->setChecked(true); + + auto *buttons = new QHBoxLayout; + buttons->addWidget(next); + buttons->addWidget(replone); + buttons->addWidget(replall); + buttons->addWidget(done); + layout->addLayout(buttons, 3, 0, 1, 3, Qt::AlignHCenter); + + connect(next, &QPushButton::released, this, &FindAndReplace::find_next); + connect(replone, &QPushButton::released, this, &FindAndReplace::replace_next); + connect(replall, &QPushButton::released, this, &FindAndReplace::replace_all); + connect(done, &QPushButton::released, this, &QDialog::accept); + + auto action = new QShortcut(QKeySequence(Qt::CTRL | Qt::Key_Q), this); + connect(action, &QShortcut::activated, this, &FindAndReplace::quit); + + setLayout(layout); + setWindowIcon(QIcon(":/icons/lammps-icon-128x128.png")); + setWindowTitle("LAMMPS-GUI - Find and Replace"); +} + +/* ---------------------------------------------------------------------- */ + +void FindAndReplace::find_next() +{ + auto text = search->text(); + + int find_flags = 0; + if (withcase->isChecked()) find_flags |= QTextDocument::FindCaseSensitively; + if (whole->isChecked()) find_flags |= QTextDocument::FindWholeWords; + + if (!text.isEmpty()) { + if (!editor->find(text, (QTextDocument::FindFlag)find_flags) && wrap->isChecked()) { + // nothing found from the current position to the end, reposition cursor and beginning + editor->moveCursor(QTextCursor::Start, QTextCursor::MoveAnchor); + editor->find(text, (QTextDocument::FindFlag)find_flags); + } + } +} + +/* ---------------------------------------------------------------------- */ + +void FindAndReplace::replace_next() +{ + auto text = search->text(); + if (text.isEmpty()) return; + + auto cursor = editor->textCursor(); + auto flag = withcase->isChecked() ? Qt::CaseSensitive : Qt::CaseInsensitive; + + // if selected text at cursor location matches search text, replace + if (QString::compare(cursor.selectedText(), search->text(), flag) == 0) + cursor.insertText(replace->text()); + + find_next(); +} + +/* ---------------------------------------------------------------------- */ + +void FindAndReplace::replace_all() +{ + auto text = search->text(); + if (text.isEmpty()) return; + + // drop selection if we have one + auto cursor = editor->textCursor(); + if (cursor.hasSelection()) cursor.movePosition(QTextCursor::Left); + + find_next(); + cursor = editor->textCursor(); + + // keep replacing until find_next() does not find anything anymore + while (cursor.hasSelection()) { + cursor.insertText(replace->text()); + find_next(); + cursor = editor->textCursor(); + } +} + +/* ---------------------------------------------------------------------- */ + +void FindAndReplace::quit() +{ + LammpsGui *main = nullptr; + for (QWidget *widget : QApplication::topLevelWidgets()) + if (widget->objectName() == "LammpsGui") main = dynamic_cast(widget); + if (main) main->quit(); +} + +// Local Variables: +// c-basic-offset: 4 +// End: diff --git a/tools/lammps-gui/findandreplace.h b/tools/lammps-gui/findandreplace.h new file mode 100644 index 0000000000..7c34c50543 --- /dev/null +++ b/tools/lammps-gui/findandreplace.h @@ -0,0 +1,46 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifndef FIND_AND_REPLACE_H +#define FIND_AND_REPLACE_H + +#include "codeeditor.h" +#include + +class QLineEdit; +class QCheckBox; + +class FindAndReplace : public QDialog { + Q_OBJECT + +public: + explicit FindAndReplace(CodeEditor *_editor, QWidget *parent = nullptr); + ~FindAndReplace() = default; + +private slots: + void find_next(); + void replace_next(); + void replace_all(); + void quit(); + +private: + CodeEditor *editor; + QLineEdit *search, *replace; + QCheckBox *withcase, *wrap, *whole; +}; + +#endif + +// Local Variables: +// c-basic-offset: 4 +// End: diff --git a/tools/lammps-gui/icons/search.png b/tools/lammps-gui/icons/search.png new file mode 100644 index 0000000000000000000000000000000000000000..1790200d49d94c182df7ce9574617faccdb9edb7 GIT binary patch literal 4821 zcmai&cQ9Pv-^Z_#)k6?glprFAvU+c8l_1Izd_`Zqt(w(KbkR!?(Mv)Qy?0?FBnTlE z(V|6&D61~d=9~FF&pdxT^W2$p-e=Bvzs~z}=g!=7=f>&js8f;OA_o9~>VXCfj#tQ^ zMhe3B#)PLacmdgHsl)J!zfM&;Lh(Z8q4AG506h5orxCnXjX(J_`NTun0k8k^z^B~= zV*sF;djL~5bo@5>!YRQH{Rn;a>c_WpEUxR@tE}HrqWQyqKfiv0_NpyOJ<(X<;^#;S z3L{OSr6q=Q5%aJ!g%cBUJ?G*|p{{~sP1x=Y>A*BbDdTn$&hBFwdfmgT=@0175((>KcwPHqj1!mTR*B$N7P~0qA75r6P5m zesDzh;;Yg;ehpq~EnZ|QyxU0A#Z*(Dfr|xz3=wN?Kc5ItW)9YI!L>@96?5;Hy4JDx z&+T>}tCQ@F-??`KeIqhu0Or%N%JnTrr|esXj)U4{h4yDp7LGC?73duwQsRw*P$vGO zzUZ^6{XueBqEG(~nQ*ED-U{fi+e>Qc+P-2~+NM?n>_Io~GF@<^pM;1P+@Jr4FEd7T zi}J>eVyVd6C!_;3nu7o^QlIKUtHDKE%g=1;&nt|oISNK1m>f}<_HVBXSSdlFZxYW4nV%RxOjry$7W&298&DCGE1LWw zW4~n0W^D$I=8oo{>u(sVvG#OI-C&UPt7ChSm_P3R{q;B(CsiN7Zq37yk&gN?t>Lcn zDSBZVs13c*d5m-T`Rx|dQsmi+DNXyrXLUFVev{9_GCcSZln3mF-vh!Yf1OLO1(t~& zd5M<2m-eh>NBVtC05h{j#EU;Su90}Wvu?>#rdVV+j~grqy?R4(vSO@2g7!>O1u_ zDq^r*(!|8Ou70B8P^LO=IWo7$R}Is`+M}cMP)CI~F>3HM)2IXIiJ0n%451HR!u9O` zFw=11mRSFo6ZCt4Zq+~~mE1D~%k)w~^lf*b_zhJZx1E!^x;0sMmWOO?Bf8%wjnrt! 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Converged command line argument parsing using Qt facilities - Dark mode compatible + Added dark mode adjustments diff --git a/tools/lammps-gui/lammpsgui.cpp b/tools/lammps-gui/lammpsgui.cpp index d4705645d2..362a8f00cb 100644 --- a/tools/lammps-gui/lammpsgui.cpp +++ b/tools/lammps-gui/lammpsgui.cpp @@ -15,6 +15,7 @@ #include "chartviewer.h" #include "fileviewer.h" +#include "findandreplace.h" #include "helpers.h" #include "highlighter.h" #include "imageviewer.h" @@ -206,6 +207,7 @@ LammpsGui::LammpsGui(QWidget *parent, const char *filename) : connect(ui->actionPaste, &QAction::triggered, this, &LammpsGui::paste); connect(ui->actionUndo, &QAction::triggered, this, &LammpsGui::undo); connect(ui->actionRedo, &QAction::triggered, this, &LammpsGui::redo); + connect(ui->actionSearchAndReplace, &QAction::triggered, this, &LammpsGui::findandreplace); connect(ui->actionRun_Buffer, &QAction::triggered, this, &LammpsGui::run_buffer); connect(ui->actionRun_File, &QAction::triggered, this, &LammpsGui::run_file); connect(ui->actionStop_LAMMPS, &QAction::triggered, this, &LammpsGui::stop_run); @@ -1863,6 +1865,14 @@ void LammpsGui::edit_variables() } } +void LammpsGui::findandreplace() +{ + FindAndReplace find(ui->textEdit, this); + find.setFont(font()); + find.setObjectName("find"); + find.exec(); +} + void LammpsGui::preferences() { QSettings settings; diff --git a/tools/lammps-gui/lammpsgui.h b/tools/lammps-gui/lammpsgui.h index 0cf6677149..9185b7a535 100644 --- a/tools/lammps-gui/lammpsgui.h +++ b/tools/lammps-gui/lammpsgui.h @@ -115,6 +115,7 @@ private slots: void paste(); void undo(); void redo(); + void findandreplace(); void run_buffer() { do_run(true); } void run_file() { do_run(false); } diff --git a/tools/lammps-gui/lammpsgui.qrc b/tools/lammps-gui/lammpsgui.qrc index cf9dd20dda..8111edd44b 100644 --- a/tools/lammps-gui/lammpsgui.qrc +++ b/tools/lammps-gui/lammpsgui.qrc @@ -58,6 +58,7 @@ icons/preferences-desktop.png icons/process-stop.png icons/run-file.png + icons/search.png icons/system-box.png icons/system-help.png icons/system-run.png diff --git a/tools/lammps-gui/lammpsgui.ui b/tools/lammps-gui/lammpsgui.ui index 1517168327..045e0f84a8 100644 --- a/tools/lammps-gui/lammpsgui.ui +++ b/tools/lammps-gui/lammpsgui.ui @@ -62,6 +62,8 @@ + + @@ -312,12 +314,23 @@ Ctrl+Shift+H + + + + + + &Find and Replace... + + + Ctrl+F + + - Pre&ferences... + P&references... Ctrl+P From d98a3d61dac278d777e3df6dc09fd7c18b6492fa Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 24 Aug 2024 11:40:15 -0400 Subject: [PATCH 451/499] reduce outlier margin from 5 sigma to 4 sigma --- tools/lammps-gui/chartviewer.cpp | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/tools/lammps-gui/chartviewer.cpp b/tools/lammps-gui/chartviewer.cpp index 71ba07de4c..4ea5449f3f 100644 --- a/tools/lammps-gui/chartviewer.cpp +++ b/tools/lammps-gui/chartviewer.cpp @@ -424,7 +424,7 @@ void ChartViewer::add_data(int step, double data) if (last_step < step) { last_step = step; - // do not add data that deviates by more than 5 sigma from the average + // do not add data that deviates by more than 4 sigma from the average // over the last 5 to 20 data items. this is a hack to work around // getting corrupted data from lammps_get_last_thermo() const auto &points = series->points(); @@ -442,7 +442,7 @@ void ChartViewer::add_data(int step, double data) const double num = count - first; const double avg = ysum / num; const double avgsq = ysumsq / num; - if (fabs(data - avg) > (5.0 * sqrt(avgsq - (avg * avg)))) return; + if (fabs(data - avg) > (4.0 * sqrt(avgsq - (avg * avg)))) return; } series->append(step, data); From 35d8a3d68ec218207633abac1bb3194810f05371 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 24 Aug 2024 14:32:01 -0400 Subject: [PATCH 452/499] Document 'Find and Replace' dialog --- cmake/packaging/LAMMPS_DMG_Background.xcf | Bin 0 -> 103808 bytes doc/src/JPG/lammps-gui-find.png | Bin 0 -> 115375 bytes tools/lammps-gui/findandreplace.cpp | 8 ++++---- 3 files changed, 4 insertions(+), 4 deletions(-) create mode 100644 cmake/packaging/LAMMPS_DMG_Background.xcf create mode 100644 doc/src/JPG/lammps-gui-find.png diff --git a/cmake/packaging/LAMMPS_DMG_Background.xcf b/cmake/packaging/LAMMPS_DMG_Background.xcf new file mode 100644 index 0000000000000000000000000000000000000000..cff3222717940ca4bbec0900386e34daf04e50ad GIT binary 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z^!LP=X2ibj`cKyfvaZi7gqx>({1{I@N71d)Upz@@^Hlb=$fc_0;IGEsS3GY^WMFS1n>&#Oi&7+oUzHo zD_XgS!pS$~p%YN(@A*$=&yHM+dpvSi%g_rii}Q|4*wQ_17|2Msrw$*mAJ_YPM*iOW?q8mnt=dLHJNQ{s`jz@$e2zh2!GH zgp!*Bx~JXH2}Z<$YBv?xDckOxi;Ve88BGxmvN{$`DKpcXm69?P|6l9;wlUY!=}_a% zAfZ!n6rmuiUr%u0{VHA8txg>1M<;Dn^q!5&jCKvF%MD0a(a`*|m>kjbmi|k$?RG6X zg0S5-($lq0EC91z#5DqF;5|S(B##jhT7zb{8m8}dvr~wlnX|_x1yC0w{w&{ABITNTLfuQ#{b%2jjpw5R+IRgo*pCa8Fkj= z0u1=x*G$J!8%zE)e6XSP>D>$IQiJTC(2)}qaf5{RK%upldpz@*xKG}GeY-?7g(rtH z?TloaddWidget(new QLabel("Find:"), 0, 0, Qt::AlignRight); layout->addWidget(search, 0, 1, 1, 2, Qt::AlignLeft); From be029a9122f14e364aadf86cda23d7b4deded595 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 24 Aug 2024 14:39:19 -0400 Subject: [PATCH 453/499] tweak layout of keyboard shortcut table --- doc/src/Howto_lammps_gui.rst | 40 ++++++++++++++++++------------------ 1 file changed, 20 insertions(+), 20 deletions(-) diff --git a/doc/src/Howto_lammps_gui.rst b/doc/src/Howto_lammps_gui.rst index 4d283cbcc8..3dcf5a5f12 100644 --- a/doc/src/Howto_lammps_gui.rst +++ b/doc/src/Howto_lammps_gui.rst @@ -848,7 +848,7 @@ available (On macOS use the Command key instead of Ctrl/Control). .. list-table:: :header-rows: 1 - :widths: auto + :widths: 16 19 13 16 13 22 * - Shortcut - Function @@ -890,32 +890,32 @@ available (On macOS use the Command key instead of Ctrl/Control). - Quit Application - Ctrl+A - Select All - - Ctrl+P - - Preferences + - Ctrl+F + - Find and Replace * - Ctrl+W - Close Window - - Ctrl+Shift+H - - Quick Help - - Ctrl+Shift+G - - LAMMPS-GUI Howto - * - Ctrl+Shift+A - - About LAMMPS - - Ctrl+? - - Context Help - - Ctrl+Shift+W - - Show Variables - * - Ctrl+Shift+M - - LAMMPS Manual - TAB - Reformat line - Shift+TAB - Show Completions - * - Ctrl+Shift+T - - LAMMPS Tutorial - - Ctrl+Shift+Enter + * - Ctrl+Shift+Enter - Run File - - - - + - Ctrl+Shift+W + - Show Variables + - Ctrl+P + - Preferences + * - Ctrl+Shift+A + - About LAMMPS + - Ctrl+Shift+H + - Quick Help + - Ctrl+Shift+G + - LAMMPS-GUI Howto + * - Ctrl+Shift+M + - LAMMPS Manual + - Ctrl+? + - Context Help + - Ctrl+Shift+T + - LAMMPS Tutorial Further editing keybindings `are documented with the Qt documentation `_. In From 2a84aa80633034f421b41853528e1af1a11ec4e6 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 24 Aug 2024 14:39:33 -0400 Subject: [PATCH 454/499] document find and replace dialog --- doc/src/Howto_lammps_gui.rst | 45 +++++++++++++++++++++++++++++++++--- 1 file changed, 42 insertions(+), 3 deletions(-) diff --git a/doc/src/Howto_lammps_gui.rst b/doc/src/Howto_lammps_gui.rst index 3dcf5a5f12..5c286bcd2d 100644 --- a/doc/src/Howto_lammps_gui.rst +++ b/doc/src/Howto_lammps_gui.rst @@ -629,9 +629,10 @@ Edit ^^^^ The *Edit* menu offers the usual editor functions like *Undo*, *Redo*, -*Cut*, *Copy*, *Paste*. It can also open a *Preferences* dialog -(keyboard shortcut `Ctrl-P`) and allows deleting all stored preferences -and settings, so they are reset to their default values. +*Cut*, *Copy*, *Paste*, and a *Find and Replace* dialog (keyboard +shortcut `Ctrl-F`). It can also open a *Preferences* dialog (keyboard +shortcut `Ctrl-P`) and allows deleting all stored preferences and +settings, so they are reset to their default values. Run ^^^ @@ -716,6 +717,44 @@ https://lammpstutorials.github.io/ in a web browser window. ----- +Find and Replace +---------------- + +.. versionadded:: 1.6 + +The *Find and Replace* dialog allows searching for and replacing +text in the *Editor* window. + +.. image:: JPG/lammps-gui-find.png + :align: center + :scale: 50% + +The dialog can be opened either from the *Edit* menu or with the +keyboard shortcut `Ctrl-F`. You can enter the text to search for. +Through three check-boxes the search behavior can be adjusted: + +- If checked, "Match case" does a case sensitive search. + +- If checked, "Wrap around" starts searching from the start of the + document, if there is no match found from the current cursor position + until the end of the document. + +- If checked, the "Whole word" setting only finds full word matches + (white space and special characters are word boundaries). + +Clicking on the *Next* button will search for the next occurrence of the +search text and select / highlight it. Clicking on the *Replace* button +will replace an already highlighted search text and find the next one. +If no text is selected, or the selected text does not match the +selection string, then the first click on the *Replace* button will +only search and highlight the next occurrence of the search string. +Clicking on the *Replace All* button will replace all occurrences from +the cursor position to the end of the file; if the *Wrap around* box is +checked, then it will replace **all** occurrences in the **entire** +document. Clicking on the *Done* button will dismiss the dialog. + +------ + Preferences ----------- From 217546ed3ba12adbe2e8c5d7d8da4ce2f67a7696 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 24 Aug 2024 15:11:43 -0400 Subject: [PATCH 455/499] tweak LAMMPS-GUI howto typesetting --- doc/src/Howto_lammps_gui.rst | 17 +++++++++-------- 1 file changed, 9 insertions(+), 8 deletions(-) diff --git a/doc/src/Howto_lammps_gui.rst b/doc/src/Howto_lammps_gui.rst index 5c286bcd2d..bad4ff85fd 100644 --- a/doc/src/Howto_lammps_gui.rst +++ b/doc/src/Howto_lammps_gui.rst @@ -391,7 +391,7 @@ below. .. image:: JPG/lammps-gui-variable-info.png :align: center - :scale: 75% + :scale: 50% Like for the *Output* and *Charts* windows, its content is continuously updated during a run. It will show "(none)" if there are no variables @@ -668,7 +668,7 @@ set *before* a run is started. .. image:: JPG/lammps-gui-variables.png :align: center - :scale: 75% + :scale: 50% The *Set Variables* dialog will be pre-populated with entries that are set as index variables in the input and any variables that are @@ -722,22 +722,23 @@ Find and Replace .. versionadded:: 1.6 -The *Find and Replace* dialog allows searching for and replacing -text in the *Editor* window. - .. image:: JPG/lammps-gui-find.png :align: center - :scale: 50% + :scale: 33% + +The *Find and Replace* dialog allows searching for and replacing +text in the *Editor* window. The dialog can be opened either from the *Edit* menu or with the keyboard shortcut `Ctrl-F`. You can enter the text to search for. Through three check-boxes the search behavior can be adjusted: -- If checked, "Match case" does a case sensitive search. +- If checked, "Match case" does a case sensitive search; otherwise + the search is case insensitive. - If checked, "Wrap around" starts searching from the start of the document, if there is no match found from the current cursor position - until the end of the document. + until the end of the document; otherwise the search will stop. - If checked, the "Whole word" setting only finds full word matches (white space and special characters are word boundaries). From baf1511f23ea0a43486fd2994e066bf5380dbf3c Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 24 Aug 2024 19:19:56 -0400 Subject: [PATCH 456/499] add light/dark mode detection --- tools/lammps-gui/helpers.cpp | 13 +++++++++++++ tools/lammps-gui/helpers.h | 3 +++ 2 files changed, 16 insertions(+) diff --git a/tools/lammps-gui/helpers.cpp b/tools/lammps-gui/helpers.cpp index 47d09f4515..cac5d86482 100644 --- a/tools/lammps-gui/helpers.cpp +++ b/tools/lammps-gui/helpers.cpp @@ -13,9 +13,12 @@ #include "helpers.h" +#include +#include #include #include #include +#include #include #include @@ -84,6 +87,16 @@ void purge_directory(const QString &dir) } } +// compare black level of foreground and background color +bool is_light_theme() +{ + QPalette p; + int fg = p.brush(QPalette::Active, QPalette::WindowText).color().black(); + int bg = p.brush(QPalette::Active, QPalette::Window).color().black(); + + return (fg > bg); +} + // Local Variables: // c-basic-offset: 4 // End: diff --git a/tools/lammps-gui/helpers.h b/tools/lammps-gui/helpers.h index b22b6e72c4..b3269e6d61 100644 --- a/tools/lammps-gui/helpers.h +++ b/tools/lammps-gui/helpers.h @@ -28,6 +28,9 @@ extern bool has_exe(const QString &exe); // recursively purge a directory extern void purge_directory(const QString &dir); +// flag if light or dark theme +extern bool is_light_theme(); + #endif // Local Variables: // c-basic-offset: 4 From e19556263c3c62b6a24b920a102aed5523e166a0 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 24 Aug 2024 19:20:39 -0400 Subject: [PATCH 457/499] provide syntax highlighting color schemes for light and dark themes --- tools/lammps-gui/highlighter.cpp | 68 ++++++++++++++++++++++---------- tools/lammps-gui/lammpsgui.cpp | 6 ++- 2 files changed, 53 insertions(+), 21 deletions(-) diff --git a/tools/lammps-gui/highlighter.cpp b/tools/lammps-gui/highlighter.cpp index 3f79c7a73e..9846011836 100644 --- a/tools/lammps-gui/highlighter.cpp +++ b/tools/lammps-gui/highlighter.cpp @@ -12,6 +12,7 @@ ------------------------------------------------------------------------- */ #include "highlighter.h" +#include "helpers.h" Highlighter::Highlighter(QTextDocument *parent) : QSyntaxHighlighter(parent), @@ -54,27 +55,54 @@ Highlighter::Highlighter(QTextDocument *parent) : isTriple(QStringLiteral("[^\"]*\"\"\"[^\"]*")), isString(QStringLiteral("(\".+?\"|'.+?'|\"\"\".*\"\"\")")), in_triple(false) { - formatNumber.setForeground(Qt::blue); - formatString.setForeground(Qt::darkGreen); - formatString.setFontWeight(QFont::Normal); - formatComment.setForeground(Qt::red); - formatSpecial.setForeground(Qt::darkMagenta); - formatSpecial.setFontWeight(QFont::Bold); - formatParticle.setForeground(Qt::darkRed); - formatParticle.setFontWeight(QFont::Bold); - formatRun.setForeground(Qt::darkBlue); - formatRun.setFontWeight(QFont::Bold); - formatVariable.setForeground(Qt::darkGray); - formatVariable.setFontWeight(QFont::Bold); + if (is_light_theme()) { + // syntax colors for light themes + formatNumber.setForeground(Qt::blue); + formatString.setForeground(Qt::darkGreen); + formatString.setFontWeight(QFont::Normal); + formatComment.setForeground(Qt::red); + formatSpecial.setForeground(Qt::darkMagenta); + formatSpecial.setFontWeight(QFont::Bold); + formatParticle.setForeground(Qt::darkRed); + formatParticle.setFontWeight(QFont::Bold); + formatRun.setForeground(Qt::darkBlue); + formatRun.setFontWeight(QFont::Bold); + formatVariable.setForeground(Qt::darkGray); + formatVariable.setFontWeight(QFont::Bold); - formatOutput.setForeground(Qt::darkYellow); - formatOutput.setFontWeight(QFont::Bold); - formatRead.setForeground(Qt::magenta); - formatRead.setFontWeight(QFont::Bold); - formatLattice.setForeground(Qt::darkGreen); - formatLattice.setFontWeight(QFont::Bold); - formatSetup.setForeground(Qt::darkCyan); - formatSetup.setFontWeight(QFont::Bold); + formatOutput.setForeground(Qt::darkYellow); + formatOutput.setFontWeight(QFont::Bold); + formatRead.setForeground(Qt::magenta); + formatRead.setFontWeight(QFont::Bold); + formatLattice.setForeground(Qt::darkGreen); + formatLattice.setFontWeight(QFont::Bold); + formatSetup.setForeground(Qt::darkCyan); + formatSetup.setFontWeight(QFont::Bold); + } else { + // syntax colors for dark themes + formatNumber.setForeground(QColorConstants::Svg::dodgerblue); + formatString.setForeground(QColorConstants::Green); + formatString.setFontWeight(QFont::Normal); + formatComment.setForeground(QColorConstants::Red); + formatComment.setFontWeight(QFont::Bold); + formatSpecial.setForeground(QColorConstants::Magenta); + formatSpecial.setFontWeight(QFont::Bold); + formatParticle.setForeground(QColorConstants::Svg::indianred); + formatParticle.setFontWeight(QFont::Bold); + formatRun.setForeground(QColorConstants::Svg::lightskyblue); + formatRun.setFontWeight(QFont::Bold); + formatVariable.setForeground(QColorConstants::Svg::lightgray); + formatVariable.setFontWeight(QFont::Bold); + + formatOutput.setForeground(QColorConstants::Yellow); + formatOutput.setFontWeight(QFont::Bold); + formatRead.setForeground(QColorConstants::Svg::lightcoral); + formatRead.setFontWeight(QFont::Bold); + formatLattice.setForeground(QColorConstants::Svg::lightgreen); + formatLattice.setFontWeight(QFont::Bold); + formatSetup.setForeground(QColorConstants::Cyan); + formatSetup.setFontWeight(QFont::Bold); + } } void Highlighter::highlightBlock(const QString &text) diff --git a/tools/lammps-gui/lammpsgui.cpp b/tools/lammps-gui/lammpsgui.cpp index 362a8f00cb..d75f97da7a 100644 --- a/tools/lammps-gui/lammpsgui.cpp +++ b/tools/lammps-gui/lammpsgui.cpp @@ -1431,7 +1431,11 @@ void LammpsGui::setFont(const QFont &newfont) void LammpsGui::about() { std::string version = "This is LAMMPS-GUI version " LAMMPS_GUI_VERSION; - version += " using Qt version " QT_VERSION_STR "\n"; + version += " using Qt version " QT_VERSION_STR; + if (is_light_theme()) + version += " using light theme\n"; + else + version += " using dark theme\n"; if (lammps.has_plugin()) { version += "LAMMPS library loaded as plugin"; if (!plugin_path.empty()) { From 4507101ec3fefcca7ffe21744911cd1fb6268f87 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 24 Aug 2024 22:51:50 -0400 Subject: [PATCH 458/499] show dark mode screenshot --- check-downloads.py | 18 +++++++ doc/src/Howto_lammps_gui.rst | 86 ++++++++++++++------------------ doc/src/JPG/lammps-gui-main.png | Bin 95633 -> 78873 bytes tools/lammps-gui/TODO.md | 5 +- 4 files changed, 58 insertions(+), 51 deletions(-) create mode 100755 check-downloads.py diff --git a/check-downloads.py b/check-downloads.py new file mode 100755 index 0000000000..57b4af6a19 --- /dev/null +++ b/check-downloads.py @@ -0,0 +1,18 @@ +#!/usr/bin/env python3 + +import subprocess +import json + +try: + output = subprocess.run('gh api https://api.github.com/repos/lammps/lammps/releases', + shell=True, capture_output=True) +except subprocess.CalledProcessError as e: + print("API call failed with:", e.output) + +releases = json.loads(output.stdout) +print("Recent releases: ", len(releases)) +for rel in releases: + if len(rel['assets']) > 0: + print("Release: ", rel['name']) + for asset in rel['assets']: + print("Asset: %s Downloads: %d" % (asset['name'], asset['download_count'])) diff --git a/doc/src/Howto_lammps_gui.rst b/doc/src/Howto_lammps_gui.rst index bad4ff85fd..364c70d50f 100644 --- a/doc/src/Howto_lammps_gui.rst +++ b/doc/src/Howto_lammps_gui.rst @@ -19,9 +19,9 @@ to the online LAMMPS documentation for known LAMMPS commands and styles. Pre-compiled, ready-to-use LAMMPS-GUI executables for Linux x86\_64 (Ubuntu 20.04LTS or later and compatible), macOS (version 11 aka Big Sur or later), and Windows (version 10 or later) :ref:`are available - ` for download. None-MPI LAMMPS executables for - running LAMMPS from the command line and :doc:`some LAMMPS tools ` - are also included. + ` for download. Non-MPI LAMMPS executables (as + ``lmp``) for running LAMMPS from the command line and :doc:`some + LAMMPS tools ` compiled executables are also included. The source code for LAMMPS-GUI is included in the LAMMPS source code distribution and can be found in the ``tools/lammps-gui`` folder. It @@ -29,40 +29,50 @@ to the online LAMMPS documentation for known LAMMPS commands and styles. `. LAMMPS-GUI tries to provide an experience similar to what people -traditionally would have running LAMMPS using a command line window -and the console LAMMPS executable but just rolled into a single executable: +traditionally would have running LAMMPS using a command line window and +the console LAMMPS executable but just rolled into a single executable: - writing & editing LAMMPS input files with a text editor - run LAMMPS on those input file with selected command line flags -- use or extract data from the created files and visualize it with - either a molecular visualization program or a plotting program +- extract data from the created files and visualize it with and + external software That procedure is quite effective for people proficient in using the command line, as that allows them to use tools for the individual steps -that they are most comfortable with. It is often *required* to adopt -this workflow when running LAMMPS simulations on high-performance +that they are most comfortable with. In fact, it is often *required* to +adopt this workflow when running LAMMPS simulations on high-performance computing facilities. The main benefit of using LAMMPS-GUI is that many basic tasks can be -done directly from the GUI without switching to a text console window or -using external programs, let alone writing scripts to extract data from -the generated output. It also integrates well with graphical desktop -environments where the `.lmp` filename extension can be registered with -LAMMPS-GUI as the executable to launch when double clicking on such -files. Also, LAMMPS-GUI has support for drag-n-drop, i.e. an input -file can be selected and then moved and dropped on the LAMMPS-GUI -executable, and LAMMPS-GUI will launch and read the file into its -buffer. +done directly from the GUI **without** switching to a text console +window or using external programs, let alone writing scripts to extract +data from the generated output. It also integrates well with graphical +desktop environments where the `.lmp` filename extension can be +registered with LAMMPS-GUI as the executable to launch when double +clicking on such files. Also, LAMMPS-GUI has support for drag-n-drop, +i.e. an input file can be selected and then moved and dropped on the +LAMMPS-GUI executable, and LAMMPS-GUI will launch and read the file into +its buffer. In many cases LAMMPS-GUI will be integrated into the +graphical desktop environment and can be launched like other +applications. LAMMPS-GUI thus makes it easier for beginners to get started running simple LAMMPS simulations. It is very suitable for tutorials on LAMMPS since you only need to learn how to use a single program for most tasks and thus time can be saved and people can focus on learning LAMMPS. -The tutorials at https://lammpstutorials.github.io/ were specifically +The tutorials at https://lammpstutorials.github.io/ are specifically updated for use with LAMMPS-GUI. Another design goal is to keep the barrier low when replacing part of -the functionality of LAMMPS-GUI with external tools. +the functionality of LAMMPS-GUI with external tools. That said, LAMMPS-GUI +has some unique functionality that is not found elsewhere: + +- auto-adapting to features available in the integrated LAMMPS library +- interactive visualization using the :doc:`dump image ` + command with the option to copy-paste the resulting settings +- automatic slide show generation from dump image out at runtime +- automatic plotting of thermodynamics data at runtime +- inspection of binary restart files The following text provides a detailed tour of the features and functionality of LAMMPS-GUI. Suggestions for new features and @@ -134,9 +144,13 @@ When LAMMPS-GUI starts, it shows the main window, labeled *Editor*, with either an empty buffer or the contents of the file used as argument. In the latter case it may look like the following: -.. image:: JPG/lammps-gui-main.png - :align: center - :scale: 50% +.. |gui-main1| image:: JPG/lammps-gui-main.png + :width: 48% + +.. |gui-main2| image:: JPG/lammps-gui-dark.png + :width: 48% + +|gui-main1| |gui-main2| There is the typical menu bar at the top, then the main editor buffer, and a status bar at the bottom. The input file contents are shown @@ -276,8 +290,6 @@ right mouse button into the *Output* window text area. :align: center :scale: 50% -.. versionadded:: 1.6 - Should the *Output* window contain embedded YAML format text (see above for a demonstration), for example from using :doc:`thermo_style yaml ` or :doc:`thermo_modify line yaml `, the @@ -289,10 +301,6 @@ text area. Charts Window ------------- -.. versionadded:: 1.6 - - Plot smoothing support - By default, when starting a run, a *Charts* window opens that displays a plot of thermodynamic output of the LAMMPS calculation as shown below. @@ -327,10 +335,6 @@ corresponds to. Same as for the *Output* window, the chart window is replaced on each new run, but the behavior can be changed in the *Preferences* dialog. -.. versionadded:: 1.6 - - Support for YAML export added - From the *File* menu on the top left, it is possible to save an image of the currently displayed plot or export the data in either plain text columns (for use by plotting tools like `gnuplot @@ -371,8 +375,6 @@ zoom in or zoom out of the displayed images. The button on the very left triggers an export of the slide show animation to a movie file, provided the `FFmpeg program `_ is installed. -.. versionadded:: 1.6 - When clicking on the "garbage can" icon, all image files of the slide show will be deleted. Since their number can be large for long simulations, this option enables to safely and quickly clean up the @@ -446,10 +448,6 @@ diameters are all the same. Visualization of LAMMPS "peptide" example -.. versionchanged:: 1.6 - - Buttons for toggling shininess and re-centering were added. - The default image size, some default image quality settings, the view style and some colors can be changed in the *Preferences* dialog window. From the image viewer window further adjustments can be made: @@ -468,8 +466,6 @@ current image can be saved to a file (keyboard shortcut `Ctrl-S`) or copied to the clipboard (keyboard shortcut `Ctrl-C`) for pasting the image into another application. -.. versionadded:: 1.6 - From the *File* menu it is also possible to copy the current :doc:`dump image ` and :doc:`dump_modify ` commands to the clipboard so they can be pasted into a LAMMPS input file @@ -488,8 +484,6 @@ Paste (`Ctrl-V`), Undo (`Ctrl-Z`), Redo (`Ctrl-Shift-Z`), Select All dialog will pop up asking whether to cancel the exit operation, or to save or not save the buffer contents to a file. -.. versionadded:: 1.6 - The editor has an auto-save mode that can be enabled or disabled in the *Preferences* dialog. In auto-save mode, the editor buffer is automatically saved before running LAMMPS or before exiting LAMMPS-GUI. @@ -553,8 +547,6 @@ context menu that open the corresponding documentation page in the online LAMMPS documentation in a web browser window. When using the keyboard, the first of those entries is chosen. -.. versionadded:: 1.6 - If the word under the cursor is a file, then additionally the context menu has an entry to open the file in a read-only text viewer window. If the file is a LAMMPS restart file, instead the menu entry offers to @@ -572,8 +564,6 @@ will contain a corresponding message. Inspecting a Restart file ^^^^^^^^^^^^^^^^^^^^^^^^^ -.. versionadded:: 1.6 - When LAMMPS-GUI is asked to "Inspect a Restart", it will read the restart file into a LAMMPS instance and then open three different windows. The first window is a text viewer with the output of an @@ -720,8 +710,6 @@ https://lammpstutorials.github.io/ in a web browser window. 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z0Hmd*Uu@X_ufdT;hO+XN_1*OJbhi%K|21VSEG*pI+yuM>yt#(M+HbJ2{)e72wenZY rqy&dx$8Y=?0002RQA$n>Wgi6_6%O-|bp-ZS1&|Vx7p?kf=>Pu!BQ8kF diff --git a/tools/lammps-gui/TODO.md b/tools/lammps-gui/TODO.md index e3782e6446..2c190dc907 100644 --- a/tools/lammps-gui/TODO.md +++ b/tools/lammps-gui/TODO.md @@ -6,8 +6,9 @@ LAMMPS-GUI TODO list: - figure out stacking order of frames and whether it can be more flexible - implement a timed "Auto-Save" feature that saves after some idle time. set timeout in Editor preferences. - add a "Colors" menu to the image viewer to adjust color settings for the - current image (unlike the defaults in the perferences). Support color by - property (e.g. scan computes or fixes with per-atom data), define colormaps etc. + current image (unlike the defaults in the perferences) including assigning + colors to individual atom types. +- Support color by property (e.g. scan computes or fixes with per-atom data), define colormaps etc. - implement indenting regions for (nested) loops? - implement data file manager GUI with the following features: From 3c2fba111226a423ab694d4c4e322b9a6ae781b0 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 25 Aug 2024 00:17:17 -0400 Subject: [PATCH 459/499] add support for extracting the current lattice spacing to library interface --- src/library.cpp | 19 +++++++++++++++++++ 1 file changed, 19 insertions(+) diff --git a/src/library.cpp b/src/library.cpp index 097cffd68a..560c26aaaa 100644 --- a/src/library.cpp +++ b/src/library.cpp @@ -35,6 +35,7 @@ #include "group.h" #include "info.h" #include "input.h" +#include "lattice.h" #include "lmppython.h" #include "memory.h" #include "modify.h" @@ -1414,6 +1415,9 @@ int lammps_extract_global_datatype(void * /*handle*/, const char *name) if (strcmp(name,"xy") == 0) return LAMMPS_DOUBLE; if (strcmp(name,"xz") == 0) return LAMMPS_DOUBLE; if (strcmp(name,"yz") == 0) return LAMMPS_DOUBLE; + if (strcmp(name,"xlattice") == 0) return LAMMPS_DOUBLE; + if (strcmp(name,"ylattice") == 0) return LAMMPS_DOUBLE; + if (strcmp(name,"zlattice") == 0) return LAMMPS_DOUBLE; if (strcmp(name,"procgrid") == 0) return LAMMPS_INT; if (strcmp(name,"natoms") == 0) return LAMMPS_BIGINT; @@ -1649,6 +1653,18 @@ report the "native" data type. The following tables are provided: - double - 1 - triclinic tilt factor; see :doc:`Howto_triclinic`. + * - xlattice + - double + - 1 + - lattice spacing in x-direction; see :doc:`lattice `. + * - ylattice + - double + - 1 + - lattice spacing in y-direction; see :doc:`lattice `. + * - zlattice + - double + - 1 + - lattice spacing in z-direction; see :doc:`lattice `. * - procgrid - int - 3 @@ -1917,6 +1933,9 @@ void *lammps_extract_global(void *handle, const char *name) if (strcmp(name,"xy") == 0) return (void *) &lmp->domain->xy; if (strcmp(name,"xz") == 0) return (void *) &lmp->domain->xz; if (strcmp(name,"yz") == 0) return (void *) &lmp->domain->yz; + if (strcmp(name,"xlattice") == 0) return (void *) &lmp->domain->lattice->xlattice; + if (strcmp(name,"ylattice") == 0) return (void *) &lmp->domain->lattice->ylattice; + if (strcmp(name,"zlattice") == 0) return (void *) &lmp->domain->lattice->zlattice; if (((lmp->comm->layout == Comm::LAYOUT_UNIFORM) || (lmp->comm->layout == Comm::LAYOUT_NONUNIFORM)) && (strcmp(name,"procgrid") == 0)) return (void *) &lmp->comm->procgrid; From ac91b4fbb333c5f28308505fbbe4f595869cd044 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 25 Aug 2024 00:21:07 -0400 Subject: [PATCH 460/499] add field to set atom size if not determined otherwise. seed by lattice spacing --- tools/lammps-gui/imageviewer.cpp | 48 ++++++++++++++++++++++++++++---- tools/lammps-gui/imageviewer.h | 4 ++- 2 files changed, 45 insertions(+), 7 deletions(-) diff --git a/tools/lammps-gui/imageviewer.cpp b/tools/lammps-gui/imageviewer.cpp index 725d557606..b1c4207962 100644 --- a/tools/lammps-gui/imageviewer.cpp +++ b/tools/lammps-gui/imageviewer.cpp @@ -20,6 +20,7 @@ #include #include #include +#include #include #include #include @@ -31,6 +32,7 @@ #include #include #include +#include #include #include #include @@ -135,9 +137,10 @@ static const QString blank(" "); ImageViewer::ImageViewer(const QString &fileName, LammpsWrapper *_lammps, QWidget *parent) : QDialog(parent), menuBar(new QMenuBar), imageLabel(new QLabel), scrollArea(new QScrollArea), - saveAsAct(nullptr), copyAct(nullptr), cmdAct(nullptr), zoomInAct(nullptr), zoomOutAct(nullptr), - normalSizeAct(nullptr), lammps(_lammps), group("all"), filename(fileName), useelements(false), - usediameter(false), usesigma(false) + buttonBox(nullptr), scaleFactor(1.0), atomSize(1.0), saveAsAct(nullptr), copyAct(nullptr), + cmdAct(nullptr), zoomInAct(nullptr), zoomOutAct(nullptr), normalSizeAct(nullptr), + lammps(_lammps), group("all"), filename(fileName), useelements(false), usediameter(false), + usesigma(false) { imageLabel->setBackgroundRole(QPalette::Base); imageLabel->setSizePolicy(QSizePolicy::Ignored, QSizePolicy::Ignored); @@ -163,6 +166,11 @@ ImageViewer::ImageViewer(const QString &fileName, LammpsWrapper *_lammps, QWidge renderstatus->setEnabled(false); renderstatus->setToolTip("Render status"); renderstatus->setObjectName("renderstatus"); + auto *asize = new QLineEdit(QString::number(atomSize)); + auto *valid = new QDoubleValidator(1.0e-10, 1.0e10, 10, asize); + asize->setValidator(valid); + asize->setObjectName("atomSize"); + asize->setEnabled(false); settings.beginGroup("snapshot"); auto *xval = new QSpinBox; xval->setRange(100, 10000); @@ -179,6 +187,7 @@ ImageViewer::ImageViewer(const QString &fileName, LammpsWrapper *_lammps, QWidge yval->setToolTip("Set rendered image height"); yval->setMinimumSize(bsize); settings.endGroup(); + connect(asize, &QLineEdit::editingFinished, this, &ImageViewer::set_atom_size); connect(xval, &QAbstractSpinBox::editingFinished, this, &ImageViewer::edit_size); connect(yval, &QAbstractSpinBox::editingFinished, this, &ImageViewer::edit_size); @@ -249,6 +258,8 @@ ImageViewer::ImageViewer(const QString &fileName, LammpsWrapper *_lammps, QWidge menuLayout->addWidget(menuBar); menuLayout->addWidget(renderstatus); + menuLayout->addWidget(new QLabel(" Atom Size: ")); + menuLayout->addWidget(asize); menuLayout->addWidget(new QLabel(" Width: ")); menuLayout->addWidget(xval); menuLayout->addWidget(new QLabel(" Height: ")); @@ -307,7 +318,7 @@ ImageViewer::ImageViewer(const QString &fileName, LammpsWrapper *_lammps, QWidge doanti->setChecked(antialias); scaleFactor = 1.0; - resize(image.width() + 20, image.height() + 75); + resize(image.width() + 25, image.height() + 80); scrollArea->setVisible(true); updateActions(); @@ -356,6 +367,13 @@ void ImageViewer::reset_view() createImage(); } +void ImageViewer::set_atom_size() +{ + auto *field = qobject_cast(sender()); + atomSize = field->text().toDouble(); + createImage(); +} + void ImageViewer::edit_size() { auto *field = qobject_cast(sender()); @@ -560,10 +578,27 @@ void ImageViewer::createImage() if (useelements || usediameter || usesigma) { auto *button = findChild("vdw"); if (button) button->setEnabled(true); + auto *edit = findChild("atomSize"); + if (edit) edit->setEnabled(false); } else { adiams.clear(); auto *button = findChild("vdw"); if (button) button->setEnabled(false); + auto *edit = findChild("atomSize"); + if (edit) { + if (!edit->isEnabled()) { + edit->setEnabled(true); + // initialize with lattice spacing + auto *xlattice = (const double *)lammps->extract_global("xlattice"); + if (xlattice) atomSize = *xlattice; + edit->setText(QString::number(atomSize)); + } + atomSize = edit->text().toDouble(); + } + if (atomSize != 1.0) { + for (int i = 1; i <= ntypes; ++i) + adiams += QString("adiam %1 %2 ").arg(i).arg(atomSize); + } } // color @@ -607,6 +642,7 @@ void ImageViewer::createImage() dumpcmd += " backcolor " + settings.value("background", "black").toString(); if (useelements) dumpcmd += blank + elements + blank + adiams + blank; if (usesigma) dumpcmd += blank + adiams + blank; + if (!useelements && !usesigma && (atomSize != 1.0)) dumpcmd += blank + adiams + blank; settings.endGroup(); last_dump_cmd = dumpcmd; @@ -617,10 +653,10 @@ void ImageViewer::createImage() const QImage newImage = reader.read(); dumpfile.remove(); - // read of new image failed. Don't try to scale and load it. + // read of new image failed. nothing left to do. if (newImage.isNull()) return; - // scale back to achieve antialiasing + // show show image image = newImage; imageLabel->setPixmap(QPixmap::fromImage(image)); imageLabel->adjustSize(); diff --git a/tools/lammps-gui/imageviewer.h b/tools/lammps-gui/imageviewer.h index 94632bde89..0c175bd03f 100644 --- a/tools/lammps-gui/imageviewer.h +++ b/tools/lammps-gui/imageviewer.h @@ -42,6 +42,7 @@ private slots: void copy(); void quit(); + void set_atom_size(); void edit_size(); void reset_view(); void toggle_ssao(); @@ -76,7 +77,8 @@ private: QLabel *imageLabel; QScrollArea *scrollArea; QDialogButtonBox *buttonBox; - double scaleFactor = 1.0; + double scaleFactor; + double atomSize; QAction *saveAsAct; QAction *copyAct; From 6c13e8d0537f210442a0f212fc364710cd777e11 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 25 Aug 2024 00:41:26 -0400 Subject: [PATCH 461/499] tweak docs for better formatting --- src/library.cpp | 66 ++++++++++++++++++++++++------------------------- 1 file changed, 33 insertions(+), 33 deletions(-) diff --git a/src/library.cpp b/src/library.cpp index 560c26aaaa..78e1557ff1 100644 --- a/src/library.cpp +++ b/src/library.cpp @@ -1514,9 +1514,9 @@ The function :cpp:func:`lammps_extract_global_datatype` will directly report the "native" data type. The following tables are provided: * :ref:`Timestep settings ` -* :ref:`Git revision and version settings ` * :ref:`Simulation box settings ` * :ref:`System property settings ` +* :ref:`Git revision and version settings ` * :ref:`Unit settings ` .. _extract_timestep_settings: @@ -1556,35 +1556,6 @@ report the "native" data type. The following tables are provided: - :math:`N_{respa}` - length of the time steps with r-RESPA. See :doc:`run_style`. -.. _extract_git_settings: - -**Git revision and version settings** - -.. list-table:: - :header-rows: 1 - :widths: 16 14 10 60 - - * - Name - - Type - - Length - - Description - * - git_commit - - const char \* - - 1 - - Git commit hash for the LAMMPS version. - * - git_branch - - const char \* - - 1 - - Git branch for the LAMMPS version. - * - git_descriptor - - const char \* - - 1 - - Combined descriptor for the git revision - * - lammps_version - - const char \* - - 1 - - LAMMPS version string. - .. _extract_box_settings: **Simulation box settings** @@ -1656,15 +1627,15 @@ report the "native" data type. The following tables are provided: * - xlattice - double - 1 - - lattice spacing in x-direction; see :doc:`lattice `. + - lattice spacing in x-direction; see :doc:`lattice command `. * - ylattice - double - 1 - - lattice spacing in y-direction; see :doc:`lattice `. + - lattice spacing in y-direction; see :doc:`lattice command `. * - zlattice - double - 1 - - lattice spacing in z-direction; see :doc:`lattice `. + - lattice spacing in z-direction; see :doc:`lattice command `. * - procgrid - int - 3 @@ -1779,6 +1750,35 @@ report the "native" data type. The following tables are provided: - 1 - string with the current KSpace style. +.. _extract_git_settings: + +**Git revision and version settings** + +.. list-table:: + :header-rows: 1 + :widths: 16 14 10 60 + + * - Name + - Type + - Length + - Description + * - git_commit + - const char \* + - 1 + - Git commit hash for the LAMMPS version. + * - git_branch + - const char \* + - 1 + - Git branch for the LAMMPS version. + * - git_descriptor + - const char \* + - 1 + - Combined descriptor for the git revision + * - lammps_version + - const char \* + - 1 + - LAMMPS version string. + .. _extract_unit_settings: **Unit settings** From 67bba08b3df59fdd4532cd596137a5ccbe7f87d6 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 25 Aug 2024 00:41:58 -0400 Subject: [PATCH 462/499] add unit tests for extracting lattice spacings --- .../c-library/test_library_properties.cpp | 27 +++++++++++++++++++ unittest/python/python-commands.py | 3 +++ 2 files changed, 30 insertions(+) diff --git a/unittest/c-library/test_library_properties.cpp b/unittest/c-library/test_library_properties.cpp index 96d63629df..3d0eeef5ea 100644 --- a/unittest/c-library/test_library_properties.cpp +++ b/unittest/c-library/test_library_properties.cpp @@ -466,6 +466,33 @@ TEST_F(LibraryProperties, global) if (!verbose) ::testing::internal::GetCapturedStdout(); map_style = *(int *)lammps_extract_global(lmp, "map_style"); EXPECT_EQ(map_style, Atom::MAP_ARRAY); + + EXPECT_EQ(lammps_extract_global_datatype(lmp, "xlattice"), LAMMPS_DOUBLE); + EXPECT_EQ(lammps_extract_global_datatype(lmp, "ylattice"), LAMMPS_DOUBLE); + EXPECT_EQ(lammps_extract_global_datatype(lmp, "zlattice"), LAMMPS_DOUBLE); + auto *xlattice = (double *)lammps_extract_global(lmp, "xlattice"); + auto *ylattice = (double *)lammps_extract_global(lmp, "ylattice"); + auto *zlattice = (double *)lammps_extract_global(lmp, "zlattice"); + EXPECT_NE(xlattice, nullptr); + EXPECT_NE(ylattice, nullptr); + EXPECT_NE(zlattice, nullptr); + EXPECT_DOUBLE_EQ(*xlattice, 1.0); + EXPECT_DOUBLE_EQ(*ylattice, 1.0); + EXPECT_DOUBLE_EQ(*zlattice, 1.0); + if (!verbose) ::testing::internal::CaptureStdout(); + lammps_command(lmp, "clear"); + lammps_command(lmp, "units real"); + lammps_command(lmp, "lattice fcc 2.0"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + xlattice = (double *)lammps_extract_global(lmp, "xlattice"); + ylattice = (double *)lammps_extract_global(lmp, "ylattice"); + zlattice = (double *)lammps_extract_global(lmp, "zlattice"); + EXPECT_NE(xlattice, nullptr); + EXPECT_NE(ylattice, nullptr); + EXPECT_NE(zlattice, nullptr); + EXPECT_DOUBLE_EQ(*xlattice, 2.0); + EXPECT_DOUBLE_EQ(*ylattice, 2.0); + EXPECT_DOUBLE_EQ(*zlattice, 2.0); }; TEST_F(LibraryProperties, pair1) diff --git a/unittest/python/python-commands.py b/unittest/python/python-commands.py index fcf731bf3f..b1432e67b9 100644 --- a/unittest/python/python-commands.py +++ b/unittest/python/python-commands.py @@ -656,6 +656,9 @@ create_atoms 1 single & self.assertEqual(self.lmp.extract_global("map_tag_max"), -1) self.assertEqual(self.lmp.extract_global("sortfreq"), 1000) self.assertEqual(self.lmp.extract_global("nextsort"), 0) + self.assertEqual(self.lmp.extract_global("xlattice"), 1.0) + self.assertEqual(self.lmp.extract_global("ylattice"), 1.0) + self.assertEqual(self.lmp.extract_global("zlattice"), 1.0) # set and initialize r-RESPA self.lmp.command("run_style respa 3 5 2 pair 2 kspace 3") From 180593e53cc42cd19df646f7d0c0a5d5f8513cc1 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 25 Aug 2024 00:51:43 -0400 Subject: [PATCH 463/499] add missing picture --- doc/src/JPG/lammps-gui-dark.png | Bin 0 -> 79448 bytes 1 file changed, 0 insertions(+), 0 deletions(-) create mode 100644 doc/src/JPG/lammps-gui-dark.png diff --git a/doc/src/JPG/lammps-gui-dark.png b/doc/src/JPG/lammps-gui-dark.png new file mode 100644 index 0000000000000000000000000000000000000000..31921bf537d0609fb60d24b36517198a9c240603 GIT binary patch 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a7WO}=B=|}E0RWi=fhfo*OIJ#n1pf!JI5)Qd literal 0 HcmV?d00001 From 97c5bcc00c725012b44f8222c37fc0df6037f733 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 25 Aug 2024 00:55:56 -0400 Subject: [PATCH 464/499] update --- doc/utils/sphinx-config/false_positives.txt | 3 +++ tools/lammps-gui/lammps-gui.appdata.xml | 5 +++-- 2 files changed, 6 insertions(+), 2 deletions(-) diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index ae4b52efee..cfbddbe5f6 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -4130,6 +4130,7 @@ Xiaowang Xie xk xlat +xlattice xlo xmax Xmax @@ -4181,6 +4182,7 @@ yflag yhi yi ylat +ylattice ylo ylz ymax @@ -4229,6 +4231,7 @@ Ziegenhain zincblende zj Zj +zlattice zlim zlo Zm diff --git a/tools/lammps-gui/lammps-gui.appdata.xml b/tools/lammps-gui/lammps-gui.appdata.xml index a6a384af1b..2139cc6134 100644 --- a/tools/lammps-gui/lammps-gui.appdata.xml +++ b/tools/lammps-gui/lammps-gui.appdata.xml @@ -56,9 +56,10 @@ - Added search and replace functionality. + Added search and replace functionality Converged command line argument parsing using Qt facilities - Added dark mode adjustments + Added dark mode adjustments to syntax highlighting + Add field to enter Atom size, if not determined otherwise From 765212eae267d0108954553bd15a5d4a7899bd39 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 25 Aug 2024 01:18:29 -0400 Subject: [PATCH 465/499] LAMMPS-GUI doc update --- doc/src/Howto_lammps_gui.rst | 19 ++++++++++++------- doc/src/JPG/lammps-gui-funnel.png | Bin 0 -> 333260 bytes doc/src/JPG/lammps-gui-image.png | Bin 117460 -> 87874 bytes 3 files changed, 12 insertions(+), 7 deletions(-) create mode 100644 doc/src/JPG/lammps-gui-funnel.png diff --git a/doc/src/Howto_lammps_gui.rst b/doc/src/Howto_lammps_gui.rst index 364c70d50f..21e6a31ccc 100644 --- a/doc/src/Howto_lammps_gui.rst +++ b/doc/src/Howto_lammps_gui.rst @@ -437,16 +437,21 @@ instance when using reduced (= 'lj') :doc:`units `, then LAMMPS-GUI will check the current pair style and if it is a Lennard-Jones type potential, it will extract the *sigma* parameter for each atom type and assign atom diameters from those numbers. +For cases where atom diameters are not auto-detected, the *Atom size* field +can be edited and a suitable value set manually. The default value +is inferred from the x-direction lattice spacing. -Otherwise the default sequence of colors of the :doc:`dump image -` command is assigned to the different atom types and the -diameters are all the same. +If elements cannot be detected the default sequence of colors of the +:doc:`dump image ` command is assigned to the different atom +types. -.. figure:: JPG/lammps-gui-image.png - :align: center - :scale: 50% +.. |gui-image1| image:: JPG/lammps-gui-image.png + :width: 48% - Visualization of LAMMPS "peptide" example +.. |gui-image2| image:: JPG/lammps-gui-funnel.png + :width: 48% + +|gui-image1| |gui-image2| The default image size, some default image quality settings, the view style and some colors can be changed in the *Preferences* dialog diff --git a/doc/src/JPG/lammps-gui-funnel.png b/doc/src/JPG/lammps-gui-funnel.png new file mode 100644 index 0000000000000000000000000000000000000000..6f24f8bbd93b2851a0a0d5f5e3faeaf31b2e22bb GIT binary patch literal 333260 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zDiW$4!AkmJI<>}CK=xC;u;72$w*T;h(n5Wm(e3)SotfM|R)3g~rK(-*G>|u>9PwJ8 zn#%r1=)ciaPrA}9$1yK|kA}Zf9WuI12jnYa@*bu(ZDY1D?E&bsz?Fqh!sP!$En9>C zZ{Q~C_4&5lvh2PdlB>$c1UxfMIunW+K?{lq>r3(dD?3e06Uu_jrn~G(Ssy;QCOpkk zRcY^k;?hq!v)kGIRIY-8Pa}71b1>r>5Yz|Syh?)(;Fbs6j0=59rg`y%MJb_ElQEG5 z8SZ^WdG8S+$yV;ZO|tY4{{^OS%;-FDT{@TJF!J^GpBrwJ8)MkS$9AvxuqYn67el*= zZ!Pl6Ns18DoYwZA#diMitMsuzz*QP1!09z6;AUmM>}GR3>H5U@_Qd06q?V2?0&yJT zE$uOPi1RP~_0L89E{``EZqXP#+F}BUTW3eK;`m+fpn3GYg?|MZRN78)DhO0n^PegE zS6)C(Z-K{*k00tbhdTb7+VD{KKM`wN-2eYy#dm4ky$G6#=jjr!y zCogU{Faf8y#{U_>dFe%3>-E5v5$)yv5eLm}+3f+%43%8LtFmr~fUB7azkg>7G|zU_ zNM5EeymX#*+m;2eb7`p6_pf~u^S|8zDM5aW?xqm9``^BRD~!<@{_xVj4BNk6!}X@j z04|68OBLVwZE9NKv#@%xQQ-F@R|OTBN9&KVi0|Q^{_$J815uDsl`eh%G4THZwDX`v From e3773cad837aaddd31315e47ad067907f81e0569 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 25 Aug 2024 02:50:47 -0400 Subject: [PATCH 466/499] workaround for Qt 5.12 which is lacking some color constants --- tools/lammps-gui/highlighter.cpp | 21 +++++++++++++++++++++ 1 file changed, 21 insertions(+) diff --git a/tools/lammps-gui/highlighter.cpp b/tools/lammps-gui/highlighter.cpp index 9846011836..ec196438d9 100644 --- a/tools/lammps-gui/highlighter.cpp +++ b/tools/lammps-gui/highlighter.cpp @@ -13,6 +13,27 @@ #include "highlighter.h" #include "helpers.h" +#include + +// workaround for Qt-5.12 +#if QT_VERSION < QT_VERSION_CHECK(5, 14, 0) +namespace QColorConstants { +const QColor Red = QColor::fromRgb(0xff, 0x00, 0x00); +const QColor Green = QColor::fromRgb(0x00, 0xff, 0x00); +const QColor Blue = QColor::fromRgb(0x00, 0x00, 0xff); +const QColor Cyan = QColor::fromRgb(0x00, 0xff, 0xff); +const QColor Magenta = QColor::fromRgb(0xff, 0x00, 0xff); +const QColor Yellow = QColor::fromRgb(0xff, 0xff, 0x00); +namespace Svg { +const QColor dodgerblue = QColor::fromRgb(0x1e, 0x90, 0xff); +const QColor indianred = QColor::fromRgb(0xcd, 0x5c, 0x5c); +const QColor lightcoral = QColor::fromRgb(0xf0, 0x80, 0x80); +const QColor lightgray = QColor::fromRgb(0xd3, 0xd3, 0xd3); +const QColor lightgreen = QColor::fromRgb(0x90, 0xee, 0x90); +const QColor lightskyblue = QColor::fromRgb(0x87, 0xce, 0xfa); +} // namespace Svg +} // namespace QColorConstants +#endif Highlighter::Highlighter(QTextDocument *parent) : QSyntaxHighlighter(parent), From 86975151b2e44c49cf56b3a9db9562c6dfae8cc7 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 25 Aug 2024 07:27:37 -0400 Subject: [PATCH 467/499] step LAMMPS-GUI version --- tools/lammps-gui/CMakeLists.txt | 2 +- tools/lammps-gui/lammps-gui.appdata.xml | 5 +++++ 2 files changed, 6 insertions(+), 1 deletion(-) diff --git a/tools/lammps-gui/CMakeLists.txt b/tools/lammps-gui/CMakeLists.txt index 1732169bba..1dfd8f451d 100644 --- a/tools/lammps-gui/CMakeLists.txt +++ b/tools/lammps-gui/CMakeLists.txt @@ -1,6 +1,6 @@ cmake_minimum_required(VERSION 3.16) -project(lammps-gui VERSION 1.6.9 LANGUAGES CXX) +project(lammps-gui VERSION 1.6.10 LANGUAGES CXX) set(CMAKE_AUTOUIC ON) set(CMAKE_AUTOMOC ON) diff --git a/tools/lammps-gui/lammps-gui.appdata.xml b/tools/lammps-gui/lammps-gui.appdata.xml index 2139cc6134..312abc66cf 100644 --- a/tools/lammps-gui/lammps-gui.appdata.xml +++ b/tools/lammps-gui/lammps-gui.appdata.xml @@ -54,6 +54,11 @@ + + + + + Added search and replace functionality From 6514dbb4b60824701e4f2365fd7cf70772bcac66 Mon Sep 17 00:00:00 2001 From: Jacob Gissinger Date: Sun, 25 Aug 2024 13:42:51 -0400 Subject: [PATCH 468/499] refactor how to insert atoms --- src/REACTION/fix_bond_react.cpp | 118 +++++++++++++++++++------------- src/REACTION/fix_bond_react.h | 11 ++- 2 files changed, 79 insertions(+), 50 deletions(-) diff --git a/src/REACTION/fix_bond_react.cpp b/src/REACTION/fix_bond_react.cpp index bd8b3459e2..63781bfcdd 100644 --- a/src/REACTION/fix_bond_react.cpp +++ b/src/REACTION/fix_bond_react.cpp @@ -2962,6 +2962,8 @@ void FixBondReact::update_everything() int *type = atom->type; int **nspecial = atom->nspecial; tagint **special = atom->special; + tagint *tag = atom->tag; + AtomVec *avec = atom->avec; int **bond_type = atom->bond_type; tagint **bond_atom = atom->bond_atom; @@ -2974,13 +2976,16 @@ void FixBondReact::update_everything() memory->create(mark,nmark,"bond/react:mark"); for (int i = 0; i < nmark; i++) mark[i] = 0; + // used when creating atoms + addatomtag = 0; + for (int i = 0; i < nlocal; i++) addatomtag = MAX(addatomtag,tag[i]); + MPI_Allreduce(MPI_IN_PLACE,&addatomtag,1,MPI_LMP_TAGINT,MPI_MAX,world); + addatoms.clear(); + // flag used to delete special interactions int *delflag; memory->create(delflag,atom->maxspecial,"bond/react:delflag"); - tagint *tag = atom->tag; - AtomVec *avec = atom->avec; - // used when creating atoms int inserted_atoms_flag = 0; @@ -3029,6 +3034,7 @@ void FixBondReact::update_everything() for (int i = 0; i < local_num_mega; i++) { rxnID = (int) local_mega_glove[0][i]; // reactions already shuffled from dedup procedure, so can skip first N + // wait, this check needs to be after add atoms, because they can also be 'skipped' due to overlap if (iskip[rxnID]++ < nlocalskips[rxnID]) continue; // this will be overwritten if reaction skipped by create_atoms below @@ -3040,7 +3046,7 @@ void FixBondReact::update_everything() if (create_atoms_flag[rxnID] == 1) { onemol = atom->molecules[unreacted_mol[rxnID]]; twomol = atom->molecules[reacted_mol[rxnID]]; - if (insert_atoms(update_mega_glove,update_num_mega)) { + if (insert_atoms_setup(update_mega_glove,update_num_mega)) { inserted_atoms_flag = 1; } else { // create aborted reaction_count_total[rxnID]--; @@ -3068,7 +3074,7 @@ void FixBondReact::update_everything() if (create_atoms_flag[rxnID] == 1) { onemol = atom->molecules[unreacted_mol[rxnID]]; twomol = atom->molecules[reacted_mol[rxnID]]; - if (insert_atoms(update_mega_glove,update_num_mega)) { + if (insert_atoms_setup(update_mega_glove,update_num_mega)) { inserted_atoms_flag = 1; } else { // create aborted reaction_count_total[rxnID]--; @@ -3084,13 +3090,31 @@ void FixBondReact::update_everything() if (update_num_mega == 0) continue; - // if inserted atoms and global map exists, reset map now instead - // of waiting for comm since other pre-exchange fixes may use it - // invoke map_init() b/c atom count has grown - // do this once after all atom insertions - if (inserted_atoms_flag == 1 && atom->map_style != Atom::MAP_NONE) { - atom->map_init(); - atom->map_set(); + // insert all atoms for all rxns here + if (inserted_atoms_flag == 1) { + // clear to-be-overwritten ghost info + atom->nghost = 0; + atom->avec->clear_bonus(); + + for (auto & myaddatom : addatoms) { + atom->avec->create_atom(myaddatom.type,myaddatom.x); + int n = atom->nlocal - 1; + atom->tag[n] = myaddatom.tag; + atom->molecule[n] = myaddatom.molecule; + atom->mask[n] = myaddatom.mask; + atom->image[n] = myaddatom.image; + atom->v[n][0] = myaddatom.v[0]; + atom->v[n][1] = myaddatom.v[1]; + atom->v[n][2] = myaddatom.v[2]; + if (atom->rmass) atom->rmass[n]= myaddatom.rmass; + modify->create_attribute(n); + } + + // reset atom->map + if (atom->map_style != Atom::MAP_NONE) { + atom->map_init(); + atom->map_set(); + } } // mark to-delete atoms @@ -3644,10 +3668,11 @@ void FixBondReact::update_everything() } /* ---------------------------------------------------------------------- -insert created atoms +setup for inserting created atoms +atoms for all rxns are actually created all at once in update_everything ------------------------------------------------------------------------- */ -int FixBondReact::insert_atoms(tagint **my_update_mega_glove, int iupdate) +int FixBondReact::insert_atoms_setup(tagint **my_update_mega_glove, int iupdate) { // inserting atoms based off fix_deposit->pre_exchange int flag; @@ -3675,14 +3700,9 @@ int FixBondReact::insert_atoms(tagint **my_update_mega_glove, int iupdate) tagint *molecule = atom->molecule; int nlocal = atom->nlocal; - tagint maxtag_all,maxmol_all; - tagint max = 0; - for (int i = 0; i < nlocal; i++) max = MAX(max,tag[i]); - MPI_Allreduce(&max,&maxtag_all,1,MPI_LMP_TAGINT,MPI_MAX,world); - - max = 0; - for (int i = 0; i < nlocal; i++) max = MAX(max,molecule[i]); - MPI_Allreduce(&max,&maxmol_all,1,MPI_LMP_TAGINT,MPI_MAX,world); + tagint maxmol_all; + for (int i = 0; i < nlocal; i++) maxmol_all = MAX(maxmol_all,molecule[i]); + MPI_Allreduce(MPI_IN_PLACE,&maxmol_all,1,MPI_LMP_TAGINT,MPI_MAX,world); int dimension = domain->dimension; @@ -3776,6 +3796,7 @@ int FixBondReact::insert_atoms(tagint **my_update_mega_glove, int iupdate) break; } } + // !! need to add check against soon-to-added atoms if (abortflag) break; } } @@ -3787,12 +3808,6 @@ int FixBondReact::insert_atoms(tagint **my_update_mega_glove, int iupdate) } } - // clear ghost count and any ghost bonus data internal to AtomVec - // same logic as beginning of Comm::exchange() - // do it now b/c inserting atoms will overwrite ghost atoms - atom->nghost = 0; - atom->avec->clear_bonus(); - // check if new atoms are in my sub-box or above it if I am highest proc // if so, add atom to my list via create_atom() // initialize additional info about the atoms @@ -3835,40 +3850,46 @@ int FixBondReact::insert_atoms(tagint **my_update_mega_glove, int iupdate) } int root = 0; + addatomtag++; if (flag) { + struct AddAtom myaddatom; root = comm->me; - atom->avec->create_atom(twomol->type[m],coords[m]); - int n = atom->nlocal - 1; - atom->tag[n] = maxtag_all + add_count; + myaddatom.type = twomol->type[m]; + myaddatom.x[0] = coords[m][0]; + myaddatom.x[1] = coords[m][1]; + myaddatom.x[2] = coords[m][2]; + myaddatom.tag = addatomtag; // locally update mega_glove - my_update_mega_glove[preID][iupdate] = atom->tag[n]; + my_update_mega_glove[preID][iupdate] = myaddatom.tag; + // could do better job choosing mol ID for added atoms if (atom->molecule_flag) { if (twomol->moleculeflag) { - atom->molecule[n] = maxmol_all + twomol->molecule[m]; + myaddatom.molecule = maxmol_all + twomol->molecule[m]; } else { - atom->molecule[n] = maxmol_all + 1; + myaddatom.molecule = maxmol_all + 1; } } - atom->mask[n] = 1 | groupbit; - atom->image[n] = imageflags[m]; + myaddatom.mask = 1 | groupbit; + myaddatom.image = imageflags[m]; // guess a somewhat reasonable initial velocity based on reaction site // further control is possible using bond_react_MASTER_group // compute |velocity| corresponding to a given temperature t, using specific atom's mass - double mymass = atom->rmass ? atom->rmass[n] : atom->mass[twomol->type[m]]; - double vtnorm = sqrt(t / (force->mvv2e / (dimension * force->boltz)) / mymass); - v[n][0] = random[rxnID]->uniform(); - v[n][1] = random[rxnID]->uniform(); - v[n][2] = random[rxnID]->uniform(); - double vnorm = sqrt(v[n][0]*v[n][0] + v[n][1]*v[n][1] + v[n][2]*v[n][2]); - v[n][0] = v[n][0]/vnorm*vtnorm; - v[n][1] = v[n][1]/vnorm*vtnorm; - v[n][2] = v[n][2]/vnorm*vtnorm; - modify->create_attribute(n); + myaddatom.rmass = atom->rmass ? twomol->rmass[m] : atom->mass[twomol->type[m]]; + double vtnorm = sqrt(t / (force->mvv2e / (dimension * force->boltz)) / myaddatom.rmass); + double myv[3]; + myv[0] = random[rxnID]->uniform(); + myv[1] = random[rxnID]->uniform(); + myv[2] = random[rxnID]->uniform(); + double vnorm = sqrt(myv[0]*myv[0] + myv[1]*myv[1] + myv[2]*myv[2]); + myaddatom.v[0] = myv[0]/vnorm*vtnorm; + myaddatom.v[1] = myv[1]/vnorm*vtnorm; + myaddatom.v[2] = myv[2]/vnorm*vtnorm; + addatoms.push_back(myaddatom); } // globally update mega_glove and equivalences MPI_Allreduce(MPI_IN_PLACE,&root,1,MPI_INT,MPI_SUM,world); @@ -3881,12 +3902,11 @@ int FixBondReact::insert_atoms(tagint **my_update_mega_glove, int iupdate) } // reset global natoms here - // reset atom map elsewhere, after all calls to 'insert_atoms' + // reset atom map elsewhere, after all calls to 'insert_atoms_setup' atom->natoms += add_count; if (atom->natoms < 0) error->all(FLERR,"Too many total atoms"); - maxtag_all += add_count; - if (maxtag_all >= MAXTAGINT) + if (addatomtag >= MAXTAGINT) error->all(FLERR,"New atom IDs exceed maximum allowed ID"); // atom creation successful memory->destroy(coords); diff --git a/src/REACTION/fix_bond_react.h b/src/REACTION/fix_bond_react.h index d79588c6dd..6267d20076 100644 --- a/src/REACTION/fix_bond_react.h +++ b/src/REACTION/fix_bond_react.h @@ -216,7 +216,7 @@ class FixBondReact : public Fix { void glove_ghostcheck(); void ghost_glovecast(); void update_everything(); - int insert_atoms(tagint **, int); + int insert_atoms_setup(tagint **, int); void unlimit_bond(); // removes atoms from stabilization, and other post-reaction every-step operations void dedup_mega_gloves(int); //dedup global mega_glove void write_restart(FILE *) override; @@ -246,6 +246,15 @@ class FixBondReact : public Fix { std::map, int> atoms2bond; // maps atom pair to index of local bond array std::vector> constraints; + tagint addatomtag; + struct AddAtom { + tagint tag, molecule; + int type, mask; + imageint image; + double rmass, x[3], v[3]; + }; + std::vector addatoms; + // DEBUG void print_bb(); From e94d32e7d3e1d854e76c10159e90e5e95f2f61e1 Mon Sep 17 00:00:00 2001 From: Jacob Gissinger Date: Sun, 25 Aug 2024 14:19:17 -0400 Subject: [PATCH 469/499] clean up tiny_nylon example --- .../tiny_nylon/in.tiny_nylon.stabilized | 1 + ...tiny_nylon.stabilized_variable_probability | 2 +- .../tiny_nylon/in.tiny_nylon.unstabilized | 2 +- .../rxn1_stp1_reacted.molecule_template | 21 - .../rxn1_stp2_reacted.molecule_template | 30 +- .../reaction/tiny_nylon/tiny_nylon.data | 1263 ++++++++--------- 6 files changed, 605 insertions(+), 714 deletions(-) diff --git a/examples/PACKAGES/reaction/tiny_nylon/in.tiny_nylon.stabilized b/examples/PACKAGES/reaction/tiny_nylon/in.tiny_nylon.stabilized index 60d33aa351..4998ea7d9d 100644 --- a/examples/PACKAGES/reaction/tiny_nylon/in.tiny_nylon.stabilized +++ b/examples/PACKAGES/reaction/tiny_nylon/in.tiny_nylon.stabilized @@ -44,6 +44,7 @@ thermo 50 fix myrxns all bond/react stabilization yes statted_grp .03 & react rxn1 all 1 0.0 2.9 mol1 mol2 rxn1_stp1_map & react rxn2 all 1 0.0 5.0 mol3 mol4 rxn1_stp2_map + react rxn2 all 1 0.0 5.0 mol3 mol4 rxn1_stp2_map rescale_charges yes fix 1 statted_grp_REACT nvt temp 300 300 100 diff --git a/examples/PACKAGES/reaction/tiny_nylon/in.tiny_nylon.stabilized_variable_probability b/examples/PACKAGES/reaction/tiny_nylon/in.tiny_nylon.stabilized_variable_probability index 770f4fc3b1..4b268cf0d9 100644 --- a/examples/PACKAGES/reaction/tiny_nylon/in.tiny_nylon.stabilized_variable_probability +++ b/examples/PACKAGES/reaction/tiny_nylon/in.tiny_nylon.stabilized_variable_probability @@ -47,7 +47,7 @@ thermo 50 fix myrxns all bond/react stabilization yes statted_grp .03 & react rxn1 all 1 0.0 5.0 mol1 mol2 rxn1_stp1_map prob v_prob1 1234 & - react rxn2 all 1 0.0 5.0 mol3 mol4 rxn1_stp2_map prob v_prob2 1234 + react rxn2 all 1 0.0 5.0 mol3 mol4 rxn1_stp2_map prob v_prob2 1234 rescale_charges yes fix 1 statted_grp_REACT nvt temp 300 300 100 diff --git a/examples/PACKAGES/reaction/tiny_nylon/in.tiny_nylon.unstabilized b/examples/PACKAGES/reaction/tiny_nylon/in.tiny_nylon.unstabilized index 4ade3f8b99..3ecf552174 100644 --- a/examples/PACKAGES/reaction/tiny_nylon/in.tiny_nylon.unstabilized +++ b/examples/PACKAGES/reaction/tiny_nylon/in.tiny_nylon.unstabilized @@ -44,7 +44,7 @@ thermo 50 fix myrxns all bond/react stabilization no & react rxn1 all 1 0.0 2.9 mol1 mol2 rxn1_stp1_map & - react rxn2 all 1 0.0 5.0 mol3 mol4 rxn1_stp2_map + react rxn2 all 1 0.0 5.0 mol3 mol4 rxn1_stp2_map rescale_charges yes fix 1 all nve/limit .03 diff --git a/examples/PACKAGES/reaction/tiny_nylon/rxn1_stp1_reacted.molecule_template b/examples/PACKAGES/reaction/tiny_nylon/rxn1_stp1_reacted.molecule_template index 40f3aa8276..594775b39c 100644 --- a/examples/PACKAGES/reaction/tiny_nylon/rxn1_stp1_reacted.molecule_template +++ b/examples/PACKAGES/reaction/tiny_nylon/rxn1_stp1_reacted.molecule_template @@ -48,27 +48,6 @@ Types 17 hc 18 hc -Charges - - 1 -0.300000 - 2 0.000000 - 3 0.000000 - 4 0.000000 - 5 0.000000 - 6 0.000000 - 7 0.000000 - 8 0.000000 - 9 0.000000 - 10 0.300000 - 11 0.000000 - 12 0.000000 - 13 0.000000 - 14 0.000000 - 15 0.000000 - 16 0.000000 - 17 0.000000 - 18 0.000000 - Molecules 1 1 diff --git a/examples/PACKAGES/reaction/tiny_nylon/rxn1_stp2_reacted.molecule_template b/examples/PACKAGES/reaction/tiny_nylon/rxn1_stp2_reacted.molecule_template index 2e91261468..7e1a350d16 100644 --- a/examples/PACKAGES/reaction/tiny_nylon/rxn1_stp2_reacted.molecule_template +++ b/examples/PACKAGES/reaction/tiny_nylon/rxn1_stp2_reacted.molecule_template @@ -44,21 +44,21 @@ Types Charges - 1 -0.300000 - 2 0.000000 - 3 0.000000 - 4 0.410000 - 5 0.000000 - 6 0.000000 - 7 0.000000 - 8 0.000000 - 9 0.000000 - 10 0.300000 - 11 0.000000 - 12 -0.820000 - 13 0.000000 - 14 0.000000 - 15 0.410000 + 1 -0.60533 + 2 -0.01149 + 3 -0.76306 + 4 0.38 + 5 0.29346 + 6 0.18360 + 7 0.15396 + 8 -0.72636 + 9 -0.27437 + 10 0.40603 + 11 -0.65530 + 12 -0.76 + 13 0.21423 + 14 0.18949 + 15 0.38 Molecules diff --git a/examples/PACKAGES/reaction/tiny_nylon/tiny_nylon.data b/examples/PACKAGES/reaction/tiny_nylon/tiny_nylon.data index ee8e397956..73c776c430 100644 --- a/examples/PACKAGES/reaction/tiny_nylon/tiny_nylon.data +++ b/examples/PACKAGES/reaction/tiny_nylon/tiny_nylon.data @@ -1,15 +1,15 @@ -this is LAMMPS data file containing two nylon monomers +LAMMPS data file via write_data, version 27 Jun 2024, timestep = 0, units = real 44 atoms 11 atom types 42 bonds -15 bond types +13 bond types 74 angles -29 angle types +26 angle types 100 dihedrals -36 dihedral types -44 impropers -13 improper types +33 dihedral types +16 impropers +5 improper types -25 25 xlo xhi -25 25 ylo yhi @@ -17,15 +17,15 @@ this is LAMMPS data file containing two nylon monomers Atom Type Labels -1 c2 -2 c_1 -3 o -4 hc -5 ho -6 o_1 -7 na -8 hn -9 n +1 c2 +2 c_1 +3 o +4 hc +5 ho +6 o_1 +7 na +8 hn +9 n 10 hw 11 o* @@ -37,102 +37,86 @@ Bond Type Labels 4 c2-c_1 5 c_1-o_1 6 o-ho -7 c2-c2-repeat -8 c2-hc-repeat -9 na-c2 -10 na-hn -11 n-c2 -12 n-hn -13 n-c_1 -14 c2-na -15 hw-o* +7 na-c2 +8 na-hn +9 n-c2 +10 n-hn +11 n-c_1 +12 c2-na +13 hw-o* Angle Type Labels -1 hc-c2-hc -2 c2-c2-hc -3 c2-c2-c2 -4 c2-c_1-o_1 -5 o-c_1-o_1 -6 c2-c_1-o -7 c_1-o-ho -8 c2-c2-c_1 -9 c_1-c2-hc -10 c2-c2-hc-repeat -11 c2-c2-c2-repeat -12 hc-c2-hc-repeat -13 c2-c2-na -14 na-c2-hc -15 c2-na-hn -16 hn-na-hn -17 c2-n-hn -18 c2-n-c_1 -19 hn-n-hn -20 hn-n-c_1 -21 n-c2-c2 -22 n-c2-hc -23 hc-c2-c_1 -24 n-c_1-c2 -25 o_1-c_1-o -26 n-c_1-o_1 -27 n-c_1-o -28 na-c2-c2 -29 hw-o*-hw +1 hc-c2-hc +2 c2-c2-hc +3 c2-c2-c2 +4 c2-c_1-o_1 +5 o-c_1-o_1 +6 c2-c_1-o +7 c_1-o-ho +8 c2-c2-c_1 +9 c_1-c2-hc +10 c2-c2-na +11 na-c2-hc +12 c2-na-hn +13 hn-na-hn +14 c2-n-hn +15 c2-n-c_1 +16 hn-n-hn +17 hn-n-c_1 +18 n-c2-c2 +19 n-c2-hc +20 hc-c2-c_1 +21 n-c_1-c2 +22 o_1-c_1-o +23 n-c_1-o_1 +24 n-c_1-o +25 na-c2-c2 +26 hw-o*-hw Dihedral Type Labels -1 c_1-c2-c2-hc -2 hc-c2-c2-hc -3 c2-c2-c2-c_1 -4 c2-c2-c2-hc -5 c2-c2-c2-c2 -6 c2-c_1-o-ho -7 o_1-c_1-o-ho -8 c2-c2-c_1-o -9 hc-c2-c_1-o +1 c_1-c2-c2-hc +2 hc-c2-c2-hc +3 c2-c2-c2-c_1 +4 c2-c2-c2-hc +5 c2-c2-c2-c2 +6 c2-c_1-o-ho +7 o_1-c_1-o-ho +8 c2-c2-c_1-o +9 hc-c2-c_1-o 10 c2-c2-c_1-o_1 11 hc-c2-c_1-o_1 12 na-c2-c2-hc -13 hc-c2-c2-hc-repeat -14 c2-c2-c2-na -15 c2-c2-c2-hc-repeat -16 c2-c2-c2-c2-repeat -17 c2-c2-na-hn -18 hn-na-c2-hc -19 hn-n-c2-c2 -20 hn-n-c2-hc -21 c_1-n-c2-c2 -22 c_1-n-c2-hc -23 c2-n-c_1-c2 -24 c2-n-c_1-o_1 -25 c2-n-c_1-o -26 hn-n-c_1-c2 -27 hn-n-c_1-o_1 -28 hn-n-c_1-o -29 n-c2-c2-c2 -30 n-c2-c2-hc -31 c2-c2-c_1-n -32 hc-c2-c_1-n -33 n-c_1-o-ho -34 hn-na-c2-c2 -35 hc-c2-na-hn -36 na-c2-c2-c2 +13 c2-c2-c2-na +14 c2-c2-na-hn +15 hn-na-c2-hc +16 hn-n-c2-c2 +17 hn-n-c2-hc +18 c_1-n-c2-c2 +19 c_1-n-c2-hc +20 c2-n-c_1-c2 +21 c2-n-c_1-o_1 +22 c2-n-c_1-o +23 hn-n-c_1-c2 +24 hn-n-c_1-o_1 +25 hn-n-c_1-o +26 n-c2-c2-c2 +27 n-c2-c2-hc +28 c2-c2-c_1-n +29 hc-c2-c_1-n +30 n-c_1-o-ho +31 hn-na-c2-c2 +32 hc-c2-na-hn +33 na-c2-c2-c2 Improper Type Labels -1 c2-c_1-o-o_1 -2 c2-na-hn-hn -3 c2-c_1-o_1-o -4 c2-n-hn-c_1 -5 zero5 -6 zero6 -7 zero7 -8 zero8 -9 zero9 -10 zero10 -11 zero11 -12 zero12 -13 n-c_1-c2-o_1 +1 c2-c_1-o-o_1 +2 c2-na-hn-hn +3 c2-c_1-o_1-o +4 c2-n-hn-c_1 +5 n-c_1-c2-o_1 Masses @@ -148,7 +132,7 @@ Masses 10 1.00797 11 15.9994 -Pair Coeffs # lj/class2/coul/cut +Pair Coeffs # lj/class2/coul/long 1 0.054 4.01 2 0.12 3.81 @@ -170,15 +154,13 @@ Bond Coeffs # class2 4 1.5202 253.707 -423.037 396.9 5 1.202 851.14 -1918.49 2160.77 6 0.965 532.506 -1282.9 2004.77 -7 1.53 299.67 -501.77 679.81 -8 1.101 345 -691.89 844.6 -9 1.457 365.805 -699.637 998.484 -10 1.006 466.74 -1073.6 1251.11 -11 1.452 327.166 -547.899 526.5 -12 1.01 462.75 -1053.63 1545.76 -13 1.416 359.159 -558.473 1146.38 -14 1.457 365.805 -699.637 998.484 -15 0.97 563.28 -1428.22 1902.12 +7 1.457 365.805 -699.637 998.484 +8 1.006 466.74 -1073.6 1251.11 +9 1.452 327.166 -547.899 526.5 +10 1.01 462.75 -1053.63 1545.76 +11 1.416 359.159 -558.473 1146.38 +12 1.457 365.805 -699.637 998.484 +13 0.97 563.28 -1428.22 1902.12 Angle Coeffs # class2 @@ -191,26 +173,23 @@ Angle Coeffs # class2 7 111.254 53.5303 -11.8454 -11.5405 8 108.53 51.9747 -9.4851 -10.9985 9 107.734 40.6099 -28.8121 0 -10 110.77 41.453 -10.604 5.129 -11 112.67 39.516 -7.443 -9.5583 -12 107.66 39.641 -12.921 -2.4318 -13 111.91 60.7147 -13.3366 -13.0785 -14 110.62 51.3137 -6.7198 -2.6003 -15 110.954 50.8652 -4.4522 -10.0298 -16 107.067 45.252 -7.5558 -9.512 -17 113.868 45.9271 -20.0824 0 -18 111.037 31.8958 -6.6942 -6.837 -19 116.94 37.5749 -8.6676 0 -20 117.961 37.4964 -8.1837 0 -21 114.302 42.6589 -10.5464 -9.3243 -22 108.937 57.401 2.9374 0 -23 107.734 40.6099 -28.8121 0 -24 116.926 39.4193 -10.9945 -8.7733 -25 118.986 98.6813 -22.2485 10.3673 -26 125.542 92.572 -34.48 -11.1871 -27 125.542 92.572 -34.48 -11.1871 -28 111.91 60.7147 -13.3366 -13.0785 -29 103.7 49.84 -11.6 -8 +10 111.91 60.7147 -13.3366 -13.0785 +11 110.62 51.3137 -6.7198 -2.6003 +12 110.954 50.8652 -4.4522 -10.0298 +13 107.067 45.252 -7.5558 -9.512 +14 113.868 45.9271 -20.0824 0 +15 111.037 31.8958 -6.6942 -6.837 +16 116.94 37.5749 -8.6676 0 +17 117.961 37.4964 -8.1837 0 +18 114.302 42.6589 -10.5464 -9.3243 +19 108.937 57.401 2.9374 0 +20 107.734 40.6099 -28.8121 0 +21 116.926 39.4193 -10.9945 -8.7733 +22 118.986 98.6813 -22.2485 10.3673 +23 125.542 92.572 -34.48 -11.1871 +24 125.542 92.572 -34.48 -11.1871 +25 111.91 60.7147 -13.3366 -13.0785 +26 103.7 49.84 -11.6 -8 BondBond Coeffs @@ -223,26 +202,23 @@ BondBond Coeffs 7 0 1.3649 0.965 8 5.4199 1.53 1.5202 9 0.7115 1.5202 1.101 -10 3.3872 1.53 1.101 -11 0 1.53 1.53 -12 5.3316 1.101 1.101 -13 4.6217 1.53 1.457 -14 12.426 1.457 1.101 -15 -6.4168 1.457 1.006 -16 -1.8749 1.006 1.006 -17 -3.471 1.452 1.01 -18 12.1186 1.452 1.416 -19 -0.5655 1.01 1.01 -20 -4.3126 1.01 1.416 -21 3.5446 1.452 1.53 -22 15.2994 1.452 1.101 -23 0.7115 1.101 1.5202 -24 0 1.416 1.5202 -25 0 1.202 1.3649 -26 138.495 1.416 1.202 -27 0 1.416 1.3649 -28 4.6217 1.457 1.53 -29 -9.5 0.97 0.97 +10 4.6217 1.53 1.457 +11 12.426 1.457 1.101 +12 -6.4168 1.457 1.006 +13 -1.8749 1.006 1.006 +14 -3.471 1.452 1.01 +15 12.1186 1.452 1.416 +16 -0.5655 1.01 1.01 +17 -4.3126 1.01 1.416 +18 3.5446 1.452 1.53 +19 15.2994 1.452 1.101 +20 0.7115 1.101 1.5202 +21 0 1.416 1.5202 +22 0 1.202 1.3649 +23 138.495 1.416 1.202 +24 0 1.416 1.3649 +25 4.6217 1.457 1.53 +26 -9.5 0.97 0.97 BondAngle Coeffs @@ -255,26 +231,23 @@ BondAngle Coeffs 7 0 0 1.3649 0.965 8 18.1678 15.8758 1.53 1.5202 9 12.4632 9.1765 1.5202 1.101 -10 20.754 11.421 1.53 1.101 -11 8.016 8.016 1.53 1.53 -12 18.103 18.103 1.101 1.101 -13 6.0876 16.5702 1.53 1.457 -14 42.4332 13.4582 1.457 1.101 -15 31.8096 20.5799 1.457 1.006 -16 28.0322 28.0322 1.006 1.006 -17 11.8828 5.9339 1.452 1.01 -18 3.7812 14.8633 1.452 1.416 -19 19.8125 19.8125 1.01 1.01 -20 10.8422 29.5743 1.01 1.416 -21 4.6031 -5.479 1.452 1.53 -22 34.8907 10.6917 1.452 1.101 -23 9.1765 12.4632 1.101 1.5202 -24 0 0 1.416 1.5202 -25 0 0 1.202 1.3649 -26 62.7124 52.4045 1.416 1.202 -27 0 0 1.416 1.3649 -28 16.5702 6.0876 1.457 1.53 -29 22.35 22.35 0.97 0.97 +10 6.0876 16.5702 1.53 1.457 +11 42.4332 13.4582 1.457 1.101 +12 31.8096 20.5799 1.457 1.006 +13 28.0322 28.0322 1.006 1.006 +14 11.8828 5.9339 1.452 1.01 +15 3.7812 14.8633 1.452 1.416 +16 19.8125 19.8125 1.01 1.01 +17 10.8422 29.5743 1.01 1.416 +18 4.6031 -5.479 1.452 1.53 +19 34.8907 10.6917 1.452 1.101 +20 9.1765 12.4632 1.101 1.5202 +21 0 0 1.416 1.5202 +22 0 0 1.202 1.3649 +23 62.7124 52.4045 1.416 1.202 +24 0 0 1.416 1.3649 +25 16.5702 6.0876 1.457 1.53 +26 22.35 22.35 0.97 0.97 Dihedral Coeffs # class2 @@ -290,30 +263,27 @@ Dihedral Coeffs # class2 10 0.0442 0 0.0292 0 0.0562 0 11 -0.1804 0 0.0012 0 0.0371 0 12 -0.2428 0 0.4065 0 -0.3079 0 -13 -0.1432 0 0.0617 0 -0.1083 0 -14 0.1764 0 0.1766 0 -0.5206 0 -15 0 0 0.0316 0 -0.1681 0 -16 0 0 0.0514 0 -0.143 0 -17 -1.1506 0 -0.6344 0 -0.1845 0 -18 -0.5187 0 -0.4837 0 -0.1692 0 -19 -0.0483 0 -0.0077 0 -0.0014 0 -20 -0.0148 0 -0.0791 0 -0.0148 0 -21 0.0143 0 -0.0132 0 0.0091 0 -22 0.0219 0 -0.026 0 0.0714 0 -23 -0.7532 0 2.7392 0 0.0907 0 -24 0.8297 0 3.7234 0 -0.0495 0 +13 0.1764 0 0.1766 0 -0.5206 0 +14 -1.1506 0 -0.6344 0 -0.1845 0 +15 -0.5187 0 -0.4837 0 -0.1692 0 +16 -0.0483 0 -0.0077 0 -0.0014 0 +17 -0.0148 0 -0.0791 0 -0.0148 0 +18 0.0143 0 -0.0132 0 0.0091 0 +19 0.0219 0 -0.026 0 0.0714 0 +20 -0.7532 0 2.7392 0 0.0907 0 +21 0.8297 0 3.7234 0 -0.0495 0 +22 0 0 0 0 0 0 +23 0 0 0 0 0 0 +24 -1.6938 0 2.7386 0 -0.336 0 25 0 0 0 0 0 0 -26 0 0 0 0 0 0 -27 -1.6938 0 2.7386 0 -0.336 0 -28 0 0 0 0 0 0 -29 0.0972 0 0.0722 0 -0.2581 0 -30 -0.0228 0 0.028 0 -0.1863 0 -31 0.1693 0 -0.009 0 -0.0687 0 -32 0.1693 0 -0.009 0 -0.0687 0 -33 0 0 0 0 0 0 -34 -1.1506 0 -0.6344 0 -0.1845 0 -35 -0.5187 0 -0.4837 0 -0.1692 0 -36 0.1764 0 0.1766 0 -0.5206 0 +26 0.0972 0 0.0722 0 -0.2581 0 +27 -0.0228 0 0.028 0 -0.1863 0 +28 0.1693 0 -0.009 0 -0.0687 0 +29 0.1693 0 -0.009 0 -0.0687 0 +30 0 0 0 0 0 0 +31 -1.1506 0 -0.6344 0 -0.1845 0 +32 -0.5187 0 -0.4837 0 -0.1692 0 +33 0.1764 0 0.1766 0 -0.5206 0 AngleAngleTorsion Coeffs @@ -329,30 +299,27 @@ AngleAngleTorsion Coeffs 10 -8.019 108.53 123.145 11 -15.3496 107.734 123.145 12 -15.7572 111.91 110.77 -13 -12.564 110.77 110.77 -14 -27.3953 112.67 111.91 -15 -16.164 112.67 110.77 -16 -22.045 112.67 112.67 -17 -7.5499 111.91 110.954 -18 -10.4258 110.62 110.954 -19 -4.6337 113.868 114.302 -20 -6.659 113.868 108.937 -21 -7.4314 111.037 114.302 -22 -8.1335 111.037 108.937 -23 -6.5335 111.037 116.926 -24 -15.5547 111.037 125.542 -25 0 111.037 0 -26 -1.3234 117.961 116.926 -27 -7.3186 117.961 125.542 -28 0 117.961 0 -29 -1.0631 114.302 112.67 -30 -12.7974 114.302 110.77 -31 -5.4514 108.53 116.926 -32 -12.2417 107.734 116.926 -33 0 0 111.254 -34 -7.5499 110.954 111.91 -35 -10.4258 110.954 110.62 -36 -27.3953 111.91 112.67 +13 -27.3953 112.67 111.91 +14 -7.5499 111.91 110.954 +15 -10.4258 110.62 110.954 +16 -4.6337 113.868 114.302 +17 -6.659 113.868 108.937 +18 -7.4314 111.037 114.302 +19 -8.1335 111.037 108.937 +20 -6.5335 111.037 116.926 +21 -15.5547 111.037 125.542 +22 0 111.037 0 +23 -1.3234 117.961 116.926 +24 -7.3186 117.961 125.542 +25 0 117.961 0 +26 -1.0631 114.302 112.67 +27 -12.7974 114.302 110.77 +28 -5.4514 108.53 116.926 +29 -12.2417 107.734 116.926 +30 0 0 111.254 +31 -7.5499 110.954 111.91 +32 -10.4258 110.954 110.62 +33 -27.3953 111.91 112.67 EndBondTorsion Coeffs @@ -368,30 +335,27 @@ EndBondTorsion Coeffs 10 0.2654 0.0503 0.1046 -0.281 0.0816 -0.1522 1.53 1.202 11 1.2143 0.2831 0.3916 -0.2298 0.0354 0.3853 1.101 1.202 12 0.1022 0.209 0.6433 0.196 0.7056 0.112 1.457 1.101 -13 0.213 0.312 0.0777 0.213 0.312 0.0777 1.101 1.101 -14 0.1032 0.5896 -0.4836 0.0579 -0.0043 -0.1906 1.53 1.457 -15 0.2486 0.2422 -0.0925 0.0814 0.0591 0.2219 1.53 1.101 -16 -0.0732 0 0 -0.0732 0 0 1.53 1.53 -17 -0.9466 0.9356 -0.5542 0.057 0.0625 0.4112 1.53 1.006 -18 -1.1685 0.9266 -0.0993 0.085 0.3061 0.2104 1.101 1.006 -19 -0.0992 -0.0727 -0.4139 0.132 0.0015 0.1324 1.01 1.53 -20 -0.4894 0.1644 0.3105 -0.8983 0.2826 0.0881 1.01 1.101 -21 -0.1245 -0.9369 0.7781 -0.2033 0.0035 0.056 1.416 1.53 -22 0.2292 1.1732 -0.058 -0.3667 0.8197 0.1335 1.416 1.101 -23 0.2299 -0.1141 -0.1424 0.0933 -0.4631 0.2883 1.452 1.5202 -24 0.1598 0.7253 -0.1007 0.1226 -2.1326 0.5581 1.452 1.202 -25 0 0 0 0 0 0 1.452 1.3649 -26 0.6413 0.1676 0.144 -0.6979 0.5619 0.4212 1.01 1.5202 -27 0.1214 0.1936 0.0816 -0.7604 -2.6431 1.2467 1.01 1.202 -28 0 0 0 0 0 0 1.01 1.3649 -29 -0.0797 -0.0406 0.0255 0.0742 0.0105 0.0518 1.452 1.53 -30 0.3022 0.2513 0.4641 -0.0601 -0.3763 -0.1876 1.452 1.101 -31 -0.2631 -0.0076 -0.1145 -0.2751 -0.3058 -0.1767 1.53 1.416 -32 -0.0268 0.7836 0.0035 0.3552 -0.2685 0.5834 1.101 1.416 -33 0 0 0 0 0 0 1.416 0.965 -34 0.057 0.0625 0.4112 -0.9466 0.9356 -0.5542 1.006 1.53 -35 0.085 0.3061 0.2104 -1.1685 0.9266 -0.0993 1.006 1.101 -36 0.0579 -0.0043 -0.1906 0.1032 0.5896 -0.4836 1.457 1.53 +13 0.1032 0.5896 -0.4836 0.0579 -0.0043 -0.1906 1.53 1.457 +14 -0.9466 0.9356 -0.5542 0.057 0.0625 0.4112 1.53 1.006 +15 -1.1685 0.9266 -0.0993 0.085 0.3061 0.2104 1.101 1.006 +16 -0.0992 -0.0727 -0.4139 0.132 0.0015 0.1324 1.01 1.53 +17 -0.4894 0.1644 0.3105 -0.8983 0.2826 0.0881 1.01 1.101 +18 -0.1245 -0.9369 0.7781 -0.2033 0.0035 0.056 1.416 1.53 +19 0.2292 1.1732 -0.058 -0.3667 0.8197 0.1335 1.416 1.101 +20 0.2299 -0.1141 -0.1424 0.0933 -0.4631 0.2883 1.452 1.5202 +21 0.1598 0.7253 -0.1007 0.1226 -2.1326 0.5581 1.452 1.202 +22 0 0 0 0 0 0 1.452 1.3649 +23 0.6413 0.1676 0.144 -0.6979 0.5619 0.4212 1.01 1.5202 +24 0.1214 0.1936 0.0816 -0.7604 -2.6431 1.2467 1.01 1.202 +25 0 0 0 0 0 0 1.01 1.3649 +26 -0.0797 -0.0406 0.0255 0.0742 0.0105 0.0518 1.452 1.53 +27 0.3022 0.2513 0.4641 -0.0601 -0.3763 -0.1876 1.452 1.101 +28 -0.2631 -0.0076 -0.1145 -0.2751 -0.3058 -0.1767 1.53 1.416 +29 -0.0268 0.7836 0.0035 0.3552 -0.2685 0.5834 1.101 1.416 +30 0 0 0 0 0 0 1.416 0.965 +31 0.057 0.0625 0.4112 -0.9466 0.9356 -0.5542 1.006 1.53 +32 0.085 0.3061 0.2104 -1.1685 0.9266 -0.0993 1.006 1.101 +33 0.0579 -0.0043 -0.1906 0.1032 0.5896 -0.4836 1.457 1.53 MiddleBondTorsion Coeffs @@ -407,30 +371,27 @@ MiddleBondTorsion Coeffs 10 0.3388 -0.1096 0.1219 1.5202 11 0.2359 0.9139 0.9594 1.5202 12 -10.4959 -0.7647 -0.0545 1.53 -13 -14.261 -0.5322 -0.4864 1.53 -14 -15.4174 -7.3055 -1.0749 1.53 -15 -14.879 -3.6581 -0.3138 1.53 -16 -17.787 -7.1877 0 1.53 -17 -2.2208 0.5479 -0.3527 1.457 -18 -3.4611 1.6996 -0.6007 1.457 -19 -3.5406 -3.3866 0.0352 1.452 -20 -1.1752 2.8058 0.8083 1.452 -21 -3.9501 -0.4002 -0.6798 1.452 -22 -0.6899 -2.2646 1.1579 1.452 +13 -15.4174 -7.3055 -1.0749 1.53 +14 -2.2208 0.5479 -0.3527 1.457 +15 -3.4611 1.6996 -0.6007 1.457 +16 -3.5406 -3.3866 0.0352 1.452 +17 -1.1752 2.8058 0.8083 1.452 +18 -3.9501 -0.4002 -0.6798 1.452 +19 -0.6899 -2.2646 1.1579 1.452 +20 0 0 0 1.416 +21 -8.8301 14.3079 -1.7716 1.416 +22 0 0 0 1.416 23 0 0 0 1.416 -24 -8.8301 14.3079 -1.7716 1.416 +24 -0.9084 6.1447 -0.4852 1.416 25 0 0 0 1.416 -26 0 0 0 1.416 -27 -0.9084 6.1447 -0.4852 1.416 -28 0 0 0 1.416 -29 -4.2324 -3.3023 -1.3244 1.53 -30 -4.1028 -0.5941 -0.047 1.53 -31 0 0 0 1.5202 -32 0 0 0 1.5202 -33 0 0 0 1.3649 -34 -2.2208 0.5479 -0.3527 1.457 -35 -3.4611 1.6996 -0.6007 1.457 -36 -15.4174 -7.3055 -1.0749 1.53 +26 -4.2324 -3.3023 -1.3244 1.53 +27 -4.1028 -0.5941 -0.047 1.53 +28 0 0 0 1.5202 +29 0 0 0 1.5202 +30 0 0 0 1.3649 +31 -2.2208 0.5479 -0.3527 1.457 +32 -3.4611 1.6996 -0.6007 1.457 +33 -15.4174 -7.3055 -1.0749 1.53 BondBond13 Coeffs @@ -446,30 +407,27 @@ BondBond13 Coeffs 10 0 1.53 1.202 11 0 1.101 1.202 12 0 1.457 1.101 -13 0 1.101 1.101 -14 0 1.53 1.457 -15 0 1.53 1.101 -16 0 1.53 1.53 -17 0 1.53 1.006 -18 0 1.101 1.006 -19 0 1.01 1.53 -20 0 1.01 1.101 -21 0 1.416 1.53 -22 0 1.416 1.101 -23 0 1.452 1.5202 -24 0 1.452 1.202 -25 0 1.452 1.3649 -26 0 1.01 1.5202 -27 0 1.01 1.202 -28 0 1.01 1.3649 -29 0 1.452 1.53 -30 0 1.452 1.101 -31 0 1.53 1.416 -32 0 1.101 1.416 -33 0 1.416 0.965 -34 0 1.006 1.53 -35 0 1.006 1.101 -36 0 1.457 1.53 +13 0 1.53 1.457 +14 0 1.53 1.006 +15 0 1.101 1.006 +16 0 1.01 1.53 +17 0 1.01 1.101 +18 0 1.416 1.53 +19 0 1.416 1.101 +20 0 1.452 1.5202 +21 0 1.452 1.202 +22 0 1.452 1.3649 +23 0 1.01 1.5202 +24 0 1.01 1.202 +25 0 1.01 1.3649 +26 0 1.452 1.53 +27 0 1.452 1.101 +28 0 1.53 1.416 +29 0 1.101 1.416 +30 0 1.416 0.965 +31 0 1.006 1.53 +32 0 1.006 1.101 +33 0 1.457 1.53 AngleTorsion Coeffs @@ -485,30 +443,27 @@ AngleTorsion Coeffs 10 0.0885 -1.3703 -0.5452 0.675 0.5965 0.6725 108.53 123.145 11 9.1299 -0.4847 0.3582 -1.4946 0.7308 -0.2083 107.734 123.145 12 -1.1075 0.282 0.8318 0.5111 1.6328 -1.0155 111.91 110.77 -13 -0.8085 0.5569 -0.2466 -0.8085 0.5569 -0.2466 110.77 110.77 -14 -1.9225 -1.345 0.221 2.0125 0.944 -2.7612 112.67 111.91 -15 -0.2454 0 -0.1136 0.3113 0.4516 -0.1988 112.67 110.77 -16 0.3886 -0.3139 0.1389 0.3886 -0.3139 0.1389 112.67 112.67 -17 -3.343 4.4558 -0.0346 0.2873 -0.8072 -0.096 111.91 110.954 -18 -3.9582 2.0063 0.3213 -0.4294 -0.4442 -0.6141 110.62 110.954 -19 -0.5807 0.2041 -0.1384 -2.8967 2.7084 -0.0375 113.868 114.302 -20 -0.3868 0.2041 0.0445 -3.7022 1.3876 0.2393 113.868 108.937 -21 -1.523 1.1296 0.7167 -0.7555 0.0564 1.2177 111.037 114.302 -22 0.0372 -0.3418 -0.0775 -1.5157 2.0781 0.5364 111.037 108.937 -23 5.916 1.7856 0.4052 4.2133 2.9302 3.2903 111.037 116.926 -24 7.4427 2.1505 -0.2206 4.4466 4.0317 1.7129 111.037 125.542 -25 0 0 0 0 0 0 111.037 0 -26 1.9306 0.2105 0.0557 -2.2134 1.2909 0.9726 117.961 116.926 -27 2.3848 0.703 0.1399 -2.6238 0.3606 0.5474 117.961 125.542 -28 0 0 0 0 0 0 117.961 0 -29 0.2039 0.1602 -0.7946 -0.5501 -1.6982 0.2485 114.302 112.67 -30 -1.982 0.2325 -0.3928 -1.2469 1.6933 -1.2081 114.302 110.77 -31 2.1802 -0.0335 -1.3816 2.1221 0.5032 -0.0767 108.53 116.926 -32 7.095 0.0075 0.691 2.0013 0.5068 0.8406 107.734 116.926 -33 0 0 0 0 0 0 0 111.254 -34 0.2873 -0.8072 -0.096 -3.343 4.4558 -0.0346 110.954 111.91 -35 -0.4294 -0.4442 -0.6141 -3.9582 2.0063 0.3213 110.954 110.62 -36 2.0125 0.944 -2.7612 -1.9225 -1.345 0.221 111.91 112.67 +13 -1.9225 -1.345 0.221 2.0125 0.944 -2.7612 112.67 111.91 +14 -3.343 4.4558 -0.0346 0.2873 -0.8072 -0.096 111.91 110.954 +15 -3.9582 2.0063 0.3213 -0.4294 -0.4442 -0.6141 110.62 110.954 +16 -0.5807 0.2041 -0.1384 -2.8967 2.7084 -0.0375 113.868 114.302 +17 -0.3868 0.2041 0.0445 -3.7022 1.3876 0.2393 113.868 108.937 +18 -1.523 1.1296 0.7167 -0.7555 0.0564 1.2177 111.037 114.302 +19 0.0372 -0.3418 -0.0775 -1.5157 2.0781 0.5364 111.037 108.937 +20 5.916 1.7856 0.4052 4.2133 2.9302 3.2903 111.037 116.926 +21 7.4427 2.1505 -0.2206 4.4466 4.0317 1.7129 111.037 125.542 +22 0 0 0 0 0 0 111.037 0 +23 1.9306 0.2105 0.0557 -2.2134 1.2909 0.9726 117.961 116.926 +24 2.3848 0.703 0.1399 -2.6238 0.3606 0.5474 117.961 125.542 +25 0 0 0 0 0 0 117.961 0 +26 0.2039 0.1602 -0.7946 -0.5501 -1.6982 0.2485 114.302 112.67 +27 -1.982 0.2325 -0.3928 -1.2469 1.6933 -1.2081 114.302 110.77 +28 2.1802 -0.0335 -1.3816 2.1221 0.5032 -0.0767 108.53 116.926 +29 7.095 0.0075 0.691 2.0013 0.5068 0.8406 107.734 116.926 +30 0 0 0 0 0 0 0 111.254 +31 0.2873 -0.8072 -0.096 -3.343 4.4558 -0.0346 110.954 111.91 +32 -0.4294 -0.4442 -0.6141 -3.9582 2.0063 0.3213 110.954 110.62 +33 2.0125 0.944 -2.7612 -1.9225 -1.345 0.221 111.91 112.67 Improper Coeffs # class2 @@ -516,15 +471,7 @@ Improper Coeffs # class2 2 0 0 3 0 0 4 0 0 -5 0 0 -6 0 0 -7 0 0 -8 0 0 -9 0 0 -10 0 0 -11 0 0 -12 0 0 -13 24.3329 0 +5 24.3329 0 AngleAngle Coeffs @@ -532,378 +479,342 @@ AngleAngle Coeffs 2 0.2738 -0.4825 0.2738 110.77 107.66 110.77 3 -1.3199 -1.3199 0.1184 112.67 110.77 110.77 4 2.0403 -1.8202 1.0827 108.53 107.734 110.77 -5 -3.3867 -3.4976 -3.3867 107.734 107.66 107.734 -6 0 0 0 110.954 107.067 110.954 -7 0.2738 -0.4825 0.2738 110.77 107.66 110.77 -8 -1.3199 -1.3199 0.1184 112.67 110.77 110.77 -9 -2.5301 0.5381 2.4286 111.91 110.62 110.77 -10 2.4321 -3.5496 2.4321 110.62 107.66 110.62 -11 0 0 0 123.145 118.985 0 -12 0 0 0 113.868 117.961 111.037 -13 0 0 0 116.926 123.145 125.542 +5 0 0 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43 42 44 Dihedrals -1 2 5 1 7 14 -2 2 5 1 7 15 -3 2 4 1 7 14 -4 2 4 1 7 15 -5 3 8 1 7 2 -6 4 8 1 7 14 -7 4 8 1 7 15 -8 2 5 1 8 16 -9 2 5 1 8 17 -10 2 4 1 8 16 -11 2 4 1 8 17 -12 5 7 1 8 9 -13 4 7 1 8 16 -14 4 7 1 8 17 -15 6 7 2 3 6 -16 7 11 2 3 6 -17 1 2 7 1 5 -18 1 2 7 1 4 -19 8 1 7 2 3 -20 9 14 7 2 3 -21 9 15 7 2 3 -22 10 1 7 2 11 -23 11 14 7 2 11 -24 11 15 7 2 11 -25 4 9 8 1 5 -26 4 9 8 1 4 -27 3 1 8 9 10 -28 4 1 8 9 18 -29 4 1 8 9 19 -30 2 16 8 9 18 -31 2 16 8 9 19 -32 2 17 8 9 18 -33 2 17 8 9 19 -34 1 10 9 8 16 -35 1 10 9 8 17 -36 10 8 9 10 12 -37 8 8 9 10 13 -38 11 18 9 10 12 -39 9 18 9 10 13 -40 11 19 9 10 12 -41 9 19 9 10 13 -42 6 9 10 13 20 -43 7 12 10 13 20 -44 13 27 21 22 29 -45 13 27 21 22 30 -46 13 28 21 22 29 -47 13 28 21 22 30 -48 14 39 21 22 23 -49 15 39 21 22 29 -50 15 39 21 22 30 -51 15 22 21 39 40 -52 15 22 21 39 41 -53 16 22 21 39 42 -54 13 27 21 39 40 -55 13 27 21 39 41 -56 13 28 21 39 40 -57 13 28 21 39 41 -58 12 23 22 21 27 -59 12 23 22 21 28 -60 17 21 22 23 31 -61 17 21 22 23 32 -62 18 29 22 23 31 -63 18 29 22 23 32 -64 18 30 22 23 31 -65 18 30 22 23 32 -66 17 26 25 24 33 -67 18 35 25 24 33 -68 18 36 25 24 33 -69 17 26 25 24 34 -70 18 35 25 24 34 -71 18 36 25 24 34 -72 12 24 25 26 37 -73 12 24 25 26 38 -74 13 35 25 26 37 -75 13 35 25 26 38 -76 13 36 25 26 37 -77 13 36 25 26 38 -78 14 42 26 25 24 -79 15 42 26 25 35 -80 15 42 26 25 36 -81 16 25 26 42 39 -82 15 25 26 42 43 -83 15 25 26 42 44 -84 13 37 26 42 43 -85 13 37 26 42 44 -86 13 38 26 42 43 -87 13 38 26 42 44 -88 15 42 39 21 27 -89 15 42 39 21 28 -90 16 21 39 42 26 -91 15 21 39 42 43 -92 15 21 39 42 44 -93 13 40 39 42 43 -94 13 40 39 42 44 -95 13 41 39 42 43 -96 13 41 39 42 44 -97 15 39 42 26 37 -98 15 39 42 26 38 -99 15 26 42 39 40 -100 15 26 42 39 41 +1 hc-c2-c2-hc 5 1 7 14 +2 hc-c2-c2-hc 5 1 7 15 +3 hc-c2-c2-hc 4 1 7 14 +4 hc-c2-c2-hc 4 1 7 15 +5 c2-c2-c2-c_1 8 1 7 2 +6 c2-c2-c2-hc 8 1 7 14 +7 c2-c2-c2-hc 8 1 7 15 +8 hc-c2-c2-hc 5 1 8 16 +9 hc-c2-c2-hc 5 1 8 17 +10 hc-c2-c2-hc 4 1 8 16 +11 hc-c2-c2-hc 4 1 8 17 +12 c2-c2-c2-c2 7 1 8 9 +13 c2-c2-c2-hc 7 1 8 16 +14 c2-c2-c2-hc 7 1 8 17 +15 c2-c_1-o-ho 7 2 3 6 +16 o_1-c_1-o-ho 11 2 3 6 +17 c_1-c2-c2-hc 2 7 1 5 +18 c_1-c2-c2-hc 2 7 1 4 +19 c2-c2-c_1-o 1 7 2 3 +20 hc-c2-c_1-o 14 7 2 3 +21 hc-c2-c_1-o 15 7 2 3 +22 c2-c2-c_1-o_1 1 7 2 11 +23 hc-c2-c_1-o_1 14 7 2 11 +24 hc-c2-c_1-o_1 15 7 2 11 +25 c2-c2-c2-hc 9 8 1 5 +26 c2-c2-c2-hc 9 8 1 4 +27 c2-c2-c2-c_1 1 8 9 10 +28 c2-c2-c2-hc 1 8 9 18 +29 c2-c2-c2-hc 1 8 9 19 +30 hc-c2-c2-hc 16 8 9 18 +31 hc-c2-c2-hc 16 8 9 19 +32 hc-c2-c2-hc 17 8 9 18 +33 hc-c2-c2-hc 17 8 9 19 +34 c_1-c2-c2-hc 10 9 8 16 +35 c_1-c2-c2-hc 10 9 8 17 +36 c2-c2-c_1-o_1 8 9 10 12 +37 c2-c2-c_1-o 8 9 10 13 +38 hc-c2-c_1-o_1 18 9 10 12 +39 hc-c2-c_1-o 18 9 10 13 +40 hc-c2-c_1-o_1 19 9 10 12 +41 hc-c2-c_1-o 19 9 10 13 +42 c2-c_1-o-ho 9 10 13 20 +43 o_1-c_1-o-ho 12 10 13 20 +44 hc-c2-c2-hc 27 21 22 29 +45 hc-c2-c2-hc 27 21 22 30 +46 hc-c2-c2-hc 28 21 22 29 +47 hc-c2-c2-hc 28 21 22 30 +48 c2-c2-c2-na 39 21 22 23 +49 c2-c2-c2-hc 39 21 22 29 +50 c2-c2-c2-hc 39 21 22 30 +51 c2-c2-c2-hc 22 21 39 40 +52 c2-c2-c2-hc 22 21 39 41 +53 c2-c2-c2-c2 22 21 39 42 +54 hc-c2-c2-hc 27 21 39 40 +55 hc-c2-c2-hc 27 21 39 41 +56 hc-c2-c2-hc 28 21 39 40 +57 hc-c2-c2-hc 28 21 39 41 +58 na-c2-c2-hc 23 22 21 27 +59 na-c2-c2-hc 23 22 21 28 +60 c2-c2-na-hn 21 22 23 31 +61 c2-c2-na-hn 21 22 23 32 +62 hn-na-c2-hc 29 22 23 31 +63 hn-na-c2-hc 29 22 23 32 +64 hn-na-c2-hc 30 22 23 31 +65 hn-na-c2-hc 30 22 23 32 +66 c2-c2-na-hn 26 25 24 33 +67 hn-na-c2-hc 35 25 24 33 +68 hn-na-c2-hc 36 25 24 33 +69 c2-c2-na-hn 26 25 24 34 +70 hn-na-c2-hc 35 25 24 34 +71 hn-na-c2-hc 36 25 24 34 +72 na-c2-c2-hc 24 25 26 37 +73 na-c2-c2-hc 24 25 26 38 +74 hc-c2-c2-hc 35 25 26 37 +75 hc-c2-c2-hc 35 25 26 38 +76 hc-c2-c2-hc 36 25 26 37 +77 hc-c2-c2-hc 36 25 26 38 +78 c2-c2-c2-na 42 26 25 24 +79 c2-c2-c2-hc 42 26 25 35 +80 c2-c2-c2-hc 42 26 25 36 +81 c2-c2-c2-c2 25 26 42 39 +82 c2-c2-c2-hc 25 26 42 43 +83 c2-c2-c2-hc 25 26 42 44 +84 hc-c2-c2-hc 37 26 42 43 +85 hc-c2-c2-hc 37 26 42 44 +86 hc-c2-c2-hc 38 26 42 43 +87 hc-c2-c2-hc 38 26 42 44 +88 c2-c2-c2-hc 42 39 21 27 +89 c2-c2-c2-hc 42 39 21 28 +90 c2-c2-c2-c2 21 39 42 26 +91 c2-c2-c2-hc 21 39 42 43 +92 c2-c2-c2-hc 21 39 42 44 +93 hc-c2-c2-hc 40 39 42 43 +94 hc-c2-c2-hc 40 39 42 44 +95 hc-c2-c2-hc 41 39 42 43 +96 hc-c2-c2-hc 41 39 42 44 +97 c2-c2-c2-hc 39 42 26 37 +98 c2-c2-c2-hc 39 42 26 38 +99 c2-c2-c2-hc 26 42 39 40 +100 c2-c2-c2-hc 26 42 39 41 Impropers -1 2 7 1 4 5 -2 2 8 1 4 5 -3 3 7 1 8 5 -4 3 7 1 8 4 -5 1 7 2 3 11 -6 4 1 7 2 14 -7 4 1 7 2 15 -8 2 1 7 14 15 -9 5 2 7 14 15 -10 3 1 8 9 16 -11 3 1 8 9 17 -12 2 1 8 16 17 -13 2 9 8 16 17 -14 4 8 9 10 18 -15 4 8 9 10 19 -16 2 8 9 18 19 -17 5 10 9 18 19 -18 1 9 10 13 12 -19 7 22 21 27 28 -20 8 22 21 39 27 -21 8 22 21 39 28 -22 7 39 21 28 27 -23 9 21 22 23 29 -24 9 21 22 23 30 -25 7 21 22 29 30 -26 10 23 22 29 30 -27 6 22 23 31 32 -28 6 25 24 33 34 -29 9 26 25 24 35 -30 9 26 25 24 36 -31 10 24 25 35 36 -32 7 26 25 35 36 -33 7 25 26 37 38 -34 8 25 26 42 37 -35 8 25 26 42 38 -36 7 42 26 38 37 -37 7 21 39 40 41 -38 8 21 39 42 40 -39 8 21 39 42 41 -40 7 42 39 41 40 -41 8 26 42 39 43 -42 8 26 42 39 44 -43 7 26 42 43 44 -44 7 39 42 43 44 +1 c2-na-hn-hn 7 1 4 5 +2 c2-na-hn-hn 8 1 4 5 +3 c2-c_1-o_1-o 7 1 8 5 +4 c2-c_1-o_1-o 7 1 8 4 +5 c2-c_1-o-o_1 7 2 3 11 +6 c2-n-hn-c_1 1 7 2 14 +7 c2-n-hn-c_1 1 7 2 15 +8 c2-na-hn-hn 1 7 14 15 +9 c2-c_1-o_1-o 1 8 9 16 +10 c2-c_1-o_1-o 1 8 9 17 +11 c2-na-hn-hn 1 8 16 17 +12 c2-na-hn-hn 9 8 16 17 +13 c2-n-hn-c_1 8 9 10 18 +14 c2-n-hn-c_1 8 9 10 19 +15 c2-na-hn-hn 8 9 18 19 +16 c2-c_1-o-o_1 9 10 13 12 From a1a72f741a0436cd7b45a7645faa3dc5318825e4 Mon Sep 17 00:00:00 2001 From: Jacob Gissinger Date: Sun, 25 Aug 2024 14:54:51 -0400 Subject: [PATCH 470/499] update docs with recent paper --- doc/src/fix_bond_react.rst | 4 ++++ src/REACTION/fix_bond_react.cpp | 10 +++++++++- 2 files changed, 13 insertions(+), 1 deletion(-) diff --git a/doc/src/fix_bond_react.rst b/doc/src/fix_bond_react.rst index af3ee0fd48..08c2f5fb9d 100644 --- a/doc/src/fix_bond_react.rst +++ b/doc/src/fix_bond_react.rst @@ -785,3 +785,7 @@ reset_mol_ids = yes, custom_charges = no, molecule = off, modify_create = *fit a .. _Gissinger2020: **(Gissinger2020)** Gissinger, Jensen and Wise, Macromolecules, 53, 22, 9953-9961 (2020). + +.. _Gissinger2024: + +**(Gissinger2024)** Gissinger, Jensen and Wise, Computer Physics Communications, 304, 109287 (2024). diff --git a/src/REACTION/fix_bond_react.cpp b/src/REACTION/fix_bond_react.cpp index 63781bfcdd..5a4f6bea7d 100644 --- a/src/REACTION/fix_bond_react.cpp +++ b/src/REACTION/fix_bond_react.cpp @@ -58,7 +58,7 @@ using namespace MathConst; static const char cite_fix_bond_react[] = "fix bond/react: reacter.org doi:10.1016/j.polymer.2017.09.038, " - "doi:10.1021/acs.macromol.0c02012\n\n" + "doi:10.1021/acs.macromol.0c02012, doi:10.1016/j.cpc.2024.109287\n\n" "@Article{Gissinger17,\n" " author = {J. R. Gissinger and B. D. Jensen and K. E. Wise},\n" " title = {Modeling Chemical Reactions in Classical Molecular Dynamics Simulations},\n" @@ -75,6 +75,14 @@ static const char cite_fix_bond_react[] = " volume = 53,\n" " number = 22,\n" " pages = {9953--9961}\n" + "}\n\n" + "@Article{Gissinger24,\n" + " author = {J. R. Gissinger, B. D. Jensen, K. E. Wise},\n" + " title = {Molecular Modeling of Reactive Systems with REACTER},\n" + " journal = {Computer Physics Communications},\n" + " year = 2024,\n" + " volume = 304,\n" + " number = 109287\n" "}\n\n"; static constexpr double BIG = 1.0e20; From 586e5db7578a52151d7705593e954a020a05b94f Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 25 Aug 2024 15:49:42 -0400 Subject: [PATCH 471/499] completely hide inactive atom size field instead of only disabling them --- tools/lammps-gui/imageviewer.cpp | 23 ++++++++++++++++++++++- 1 file changed, 22 insertions(+), 1 deletion(-) diff --git a/tools/lammps-gui/imageviewer.cpp b/tools/lammps-gui/imageviewer.cpp index b1c4207962..0b3c58abd3 100644 --- a/tools/lammps-gui/imageviewer.cpp +++ b/tools/lammps-gui/imageviewer.cpp @@ -170,7 +170,9 @@ ImageViewer::ImageViewer(const QString &fileName, LammpsWrapper *_lammps, QWidge auto *valid = new QDoubleValidator(1.0e-10, 1.0e10, 10, asize); asize->setValidator(valid); asize->setObjectName("atomSize"); + asize->setToolTip("Set Atom size"); asize->setEnabled(false); + asize->hide(); settings.beginGroup("snapshot"); auto *xval = new QSpinBox; xval->setRange(100, 10000); @@ -260,6 +262,9 @@ ImageViewer::ImageViewer(const QString &fileName, LammpsWrapper *_lammps, QWidge menuLayout->addWidget(renderstatus); menuLayout->addWidget(new QLabel(" Atom Size: ")); menuLayout->addWidget(asize); + // hide item initially + menuLayout->itemAt(2)->widget()->setObjectName("AtomLabel"); + menuLayout->itemAt(2)->widget()->hide(); menuLayout->addWidget(new QLabel(" Width: ")); menuLayout->addWidget(xval); menuLayout->addWidget(new QLabel(" Height: ")); @@ -579,15 +584,31 @@ void ImageViewer::createImage() auto *button = findChild("vdw"); if (button) button->setEnabled(true); auto *edit = findChild("atomSize"); - if (edit) edit->setEnabled(false); + if (edit) { + edit->setEnabled(false); + edit->hide(); + } + auto *label = findChild("AtomLabel"); + if (label) { + label->setEnabled(false); + label->hide(); + } + } else { adiams.clear(); auto *button = findChild("vdw"); if (button) button->setEnabled(false); + + auto *label = findChild("AtomLabel"); + if (label) { + label->setEnabled(true); + label->show(); + } auto *edit = findChild("atomSize"); if (edit) { if (!edit->isEnabled()) { edit->setEnabled(true); + edit->show(); // initialize with lattice spacing auto *xlattice = (const double *)lammps->extract_global("xlattice"); if (xlattice) atomSize = *xlattice; From cfcbad9e388068d6935846d40fa2bd3add0b49ae Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 25 Aug 2024 16:07:22 -0400 Subject: [PATCH 472/499] back to 5 sigma --- tools/lammps-gui/chartviewer.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/tools/lammps-gui/chartviewer.cpp b/tools/lammps-gui/chartviewer.cpp index 4ea5449f3f..eb5444de8e 100644 --- a/tools/lammps-gui/chartviewer.cpp +++ b/tools/lammps-gui/chartviewer.cpp @@ -442,7 +442,7 @@ void ChartViewer::add_data(int step, double data) const double num = count - first; const double avg = ysum / num; const double avgsq = ysumsq / num; - if (fabs(data - avg) > (4.0 * sqrt(avgsq - (avg * avg)))) return; + if (fabs(data - avg) > (5.0 * sqrt(avgsq - (avg * avg)))) return; } series->append(step, data); From d59d31b44508938963a58f9c78f319df95e990a2 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 25 Aug 2024 16:14:36 -0400 Subject: [PATCH 473/499] remove accidental commit --- check-downloads.py | 18 ------------------ 1 file changed, 18 deletions(-) delete mode 100755 check-downloads.py diff --git a/check-downloads.py b/check-downloads.py deleted file mode 100755 index 57b4af6a19..0000000000 --- a/check-downloads.py +++ /dev/null @@ -1,18 +0,0 @@ -#!/usr/bin/env python3 - -import subprocess -import json - -try: - output = subprocess.run('gh api https://api.github.com/repos/lammps/lammps/releases', - shell=True, capture_output=True) -except subprocess.CalledProcessError as e: - print("API call failed with:", e.output) - -releases = json.loads(output.stdout) -print("Recent releases: ", len(releases)) -for rel in releases: - if len(rel['assets']) > 0: - print("Release: ", rel['name']) - for asset in rel['assets']: - print("Asset: %s Downloads: %d" % (asset['name'], asset['download_count'])) From 9e5e1af125728bf761a64f11d788a2c10fcb0552 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 25 Aug 2024 16:25:42 -0400 Subject: [PATCH 474/499] update TODO list for LAMMPS-GUI --- tools/lammps-gui/TODO.md | 12 ++++++++++-- 1 file changed, 10 insertions(+), 2 deletions(-) diff --git a/tools/lammps-gui/TODO.md b/tools/lammps-gui/TODO.md index 2c190dc907..b36f0a4ce8 100644 --- a/tools/lammps-gui/TODO.md +++ b/tools/lammps-gui/TODO.md @@ -2,13 +2,21 @@ LAMMPS-GUI TODO list: # Short term goals (v1.x) -- figure out how widgets can be resized to fraction of available screen size. -- figure out stacking order of frames and whether it can be more flexible - implement a timed "Auto-Save" feature that saves after some idle time. set timeout in Editor preferences. +- add a "Filter data" checkbox to the "Charts" window to select whether data should be dropped. +- add a "Charts tab" to the preferences with the following (default) settings: + - default filter data yes/no + - default smooth parameters + - default plot colors + - enable "raw" or "smooth" or "both" +- add QLineEdit field to enter plot title - add a "Colors" menu to the image viewer to adjust color settings for the current image (unlike the defaults in the perferences) including assigning colors to individual atom types. - Support color by property (e.g. scan computes or fixes with per-atom data), define colormaps etc. +- Add a "Diameters" dialog where diamaters can by specified by atom type +- figure out how widgets can be resized to fraction of available screen size. +- figure out stacking order of frames and whether it can be more flexible - implement indenting regions for (nested) loops? - implement data file manager GUI with the following features: From b8b103df283c5cfa9a240e3ca0dd3a6ad828f1e4 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 25 Aug 2024 16:37:25 -0400 Subject: [PATCH 475/499] update version strings --- doc/lammps.1 | 4 ++-- src/version.h | 3 +-- 2 files changed, 3 insertions(+), 4 deletions(-) diff --git a/doc/lammps.1 b/doc/lammps.1 index 00d8a4f61f..75581bd008 100644 --- a/doc/lammps.1 +++ b/doc/lammps.1 @@ -1,7 +1,7 @@ -.TH LAMMPS "1" "27 June 2024" "2024-06-27" +.TH LAMMPS "1" "29 August 2024" "2024-08-29" .SH NAME .B LAMMPS -\- Molecular Dynamics Simulator. Version 27 June 2024 +\- Molecular Dynamics Simulator. Version 29 August 2024 .SH SYNOPSIS .B lmp diff --git a/src/version.h b/src/version.h index af7e87b61f..7ef4ade45e 100644 --- a/src/version.h +++ b/src/version.h @@ -1,2 +1 @@ -#define LAMMPS_VERSION "27 Jun 2024" -#define LAMMPS_UPDATE "Development" +#define LAMMPS_VERSION "29 Aug 2024" From c68981c7fc141164f180da6335dc5c2eca93ff27 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 25 Aug 2024 16:37:49 -0400 Subject: [PATCH 476/499] build LAMMPS-GUI flatpack from release branch of the official repo --- tools/lammps-gui/org.lammps.lammps-gui.yml | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/tools/lammps-gui/org.lammps.lammps-gui.yml b/tools/lammps-gui/org.lammps.lammps-gui.yml index 26f35531ce..548c4ce93e 100644 --- a/tools/lammps-gui/org.lammps.lammps-gui.yml +++ b/tools/lammps-gui/org.lammps.lammps-gui.yml @@ -108,5 +108,5 @@ modules: - -D BUILD_TOOLS=yes sources: - type: git - url: https://github.com/akohlmey/lammps.git - branch: collected-small-fixes + url: https://github.com/lammps/lammps.git + branch: release From fa373eb6852f96366de109bac7679d7fe9cea547 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 25 Aug 2024 16:39:13 -0400 Subject: [PATCH 477/499] update pending version tags with planned release date --- doc/src/Build_settings.rst | 2 +- doc/src/Commands_removed.rst | 2 +- doc/src/Packages_details.rst | 2 +- doc/src/Run_options.rst | 2 +- doc/src/bond_rheo_shell.rst | 2 +- doc/src/compute_rheo_property_atom.rst | 2 +- doc/src/fix_meso_move.rst | 2 +- doc/src/fix_mvv_dpd.rst | 2 +- doc/src/fix_rheo.rst | 2 +- doc/src/fix_rheo_oxidation.rst | 2 +- doc/src/fix_rheo_pressure.rst | 2 +- doc/src/fix_rheo_thermal.rst | 2 +- doc/src/fix_rheo_viscosity.rst | 2 +- doc/src/fix_rigid_meso.rst | 2 +- doc/src/fix_shake.rst | 2 +- doc/src/fix_smd_integrate_tlsph.rst | 2 +- doc/src/fix_smd_integrate_ulsph.rst | 2 +- doc/src/geturl.rst | 2 +- doc/src/neigh_modify.rst | 2 +- doc/src/pair_rheo.rst | 2 +- doc/src/pair_rheo_solid.rst | 2 +- doc/src/variable.rst | 2 +- python/lammps/core.py | 4 ++-- src/library.cpp | 6 +++--- 24 files changed, 27 insertions(+), 27 deletions(-) diff --git a/doc/src/Build_settings.rst b/doc/src/Build_settings.rst index dc79cc3ed9..9d31f6b431 100644 --- a/doc/src/Build_settings.rst +++ b/doc/src/Build_settings.rst @@ -492,7 +492,7 @@ during a run. Support for downloading files ----------------------------- -.. versionadded:: TBD +.. versionadded:: 29Aug2024 The :doc:`geturl command ` command uses the `the libcurl library `_ to download files. This requires that diff --git a/doc/src/Commands_removed.rst b/doc/src/Commands_removed.rst index f902a61515..ea8b3d4b03 100644 --- a/doc/src/Commands_removed.rst +++ b/doc/src/Commands_removed.rst @@ -171,7 +171,7 @@ instructions to install i-PI from PyPI via pip are provided. LAMMPS shell ------------ -.. versionchanged:: TBD +.. versionchanged:: 29Aug2024 The LAMMPS shell has been removed from the LAMMPS distribution. Users are encouraged to use the :ref:`LAMMPS-GUI ` tool instead. diff --git a/doc/src/Packages_details.rst b/doc/src/Packages_details.rst index 4483601a88..e87610fb31 100644 --- a/doc/src/Packages_details.rst +++ b/doc/src/Packages_details.rst @@ -2642,7 +2642,7 @@ This package has :ref:`specific installation instructions ` on the :doc:`B **Authors:** Joel T. Clemmer (Sandia National Labs), Thomas C. O'Connor (Carnegie Mellon University) -.. versionadded:: TBD +.. versionadded:: 29Aug2024 **Supporting info:** diff --git a/doc/src/Run_options.rst b/doc/src/Run_options.rst index 86e8e47626..4f7021cd53 100644 --- a/doc/src/Run_options.rst +++ b/doc/src/Run_options.rst @@ -508,7 +508,7 @@ e.g. the *nfile* and *fileper* keywords. See the **-restart2info restartfile keyword ...** -.. versionadded:: TBD +.. versionadded:: 29Aug2024 Write out some info about the restart file and and immediately exit. This is the same operation as if the following 2-line input script were diff --git a/doc/src/bond_rheo_shell.rst b/doc/src/bond_rheo_shell.rst index 992917c104..090f5ab7aa 100644 --- a/doc/src/bond_rheo_shell.rst +++ b/doc/src/bond_rheo_shell.rst @@ -38,7 +38,7 @@ Examples Description """"""""""" -.. versionadded:: TBD +.. versionadded:: 29Aug2024 The *rheo/shell* bond style is designed to work with :doc:`fix rheo/oxidation ` which creates candidate diff --git a/doc/src/compute_rheo_property_atom.rst b/doc/src/compute_rheo_property_atom.rst index f34b2225f5..2e905b97be 100644 --- a/doc/src/compute_rheo_property_atom.rst +++ b/doc/src/compute_rheo_property_atom.rst @@ -55,7 +55,7 @@ Examples Description """"""""""" -.. versionadded:: TBD +.. versionadded:: 29Aug2024 Define a computation that stores atom attributes specific to the RHEO package for each atom in the group. This is useful so that the values diff --git a/doc/src/fix_meso_move.rst b/doc/src/fix_meso_move.rst index 64b451b7f1..d5e1bba446 100644 --- a/doc/src/fix_meso_move.rst +++ b/doc/src/fix_meso_move.rst @@ -247,7 +247,7 @@ defined by the :doc:`atom_style sph ` command. All particles in the group must be mesoscopic SPH/SDPD particles. -.. versionchanged:: TBD +.. versionchanged:: 29Aug2024 This fix is incompatible with deformation controls that remap velocity, for instance the *remap v* option of :doc:`fix deform `. diff --git a/doc/src/fix_mvv_dpd.rst b/doc/src/fix_mvv_dpd.rst index e64a162bf4..44883e92ad 100644 --- a/doc/src/fix_mvv_dpd.rst +++ b/doc/src/fix_mvv_dpd.rst @@ -97,7 +97,7 @@ These fixes are part of the DPD-MESO package. They are only enabled if LAMMPS was built with that package. See the :doc:`Build package ` page for more info. -.. versionchanged:: TBD +.. versionchanged:: 29Aug2024 This fix is incompatible with deformation controls that remap velocity, for instance the *remap v* option of :doc:`fix deform `. diff --git a/doc/src/fix_rheo.rst b/doc/src/fix_rheo.rst index 3c7f8449c7..2977662238 100644 --- a/doc/src/fix_rheo.rst +++ b/doc/src/fix_rheo.rst @@ -44,7 +44,7 @@ Examples Description """"""""""" -.. versionadded:: TBD +.. versionadded:: 29Aug2024 Perform time integration for RHEO particles, updating positions, velocities, and densities. For an overview of other features available in the RHEO package, diff --git a/doc/src/fix_rheo_oxidation.rst b/doc/src/fix_rheo_oxidation.rst index ba3ead3f1f..dc22ed304a 100644 --- a/doc/src/fix_rheo_oxidation.rst +++ b/doc/src/fix_rheo_oxidation.rst @@ -27,7 +27,7 @@ Examples Description """"""""""" -.. versionadded:: TBD +.. versionadded:: 29Aug2024 This fix dynamically creates bonds on the surface of fluids to represent physical processes such as oxidation. It is intended diff --git a/doc/src/fix_rheo_pressure.rst b/doc/src/fix_rheo_pressure.rst index 40d623ae07..2a714b298b 100644 --- a/doc/src/fix_rheo_pressure.rst +++ b/doc/src/fix_rheo_pressure.rst @@ -33,7 +33,7 @@ Examples Description """"""""""" -.. versionadded:: TBD +.. versionadded:: 29Aug2024 This fix defines a pressure equation of state for RHEO particles. One can define different equations of state for different atom types. An equation diff --git a/doc/src/fix_rheo_thermal.rst b/doc/src/fix_rheo_thermal.rst index cf245cbdca..214bc1db86 100644 --- a/doc/src/fix_rheo_thermal.rst +++ b/doc/src/fix_rheo_thermal.rst @@ -48,7 +48,7 @@ Examples Description """"""""""" -.. versionadded:: TBD +.. versionadded:: 29Aug2024 This fix performs time integration of temperature for atom style rheo/thermal. In addition, it defines multiple thermal properties of particles and handles diff --git a/doc/src/fix_rheo_viscosity.rst b/doc/src/fix_rheo_viscosity.rst index 5bc1b2a210..804059e6f8 100644 --- a/doc/src/fix_rheo_viscosity.rst +++ b/doc/src/fix_rheo_viscosity.rst @@ -38,7 +38,7 @@ Examples Description """"""""""" -.. versionadded:: TBD +.. versionadded:: 29Aug2024 This fix defines a viscosity for RHEO particles. One can define different viscosities for different atom types, but a viscosity must be specified for diff --git a/doc/src/fix_rigid_meso.rst b/doc/src/fix_rigid_meso.rst index 3f734e3fef..6a9a85a865 100644 --- a/doc/src/fix_rigid_meso.rst +++ b/doc/src/fix_rigid_meso.rst @@ -353,7 +353,7 @@ defined by the :doc:`atom_style sph ` command. All particles in the group must be mesoscopic SPH/SDPD particles. -.. versionchanged:: TBD +.. versionchanged:: 29Aug2024 This fix is incompatible with deformation controls that remap velocity, for instance the *remap v* option of :doc:`fix deform `. diff --git a/doc/src/fix_shake.rst b/doc/src/fix_shake.rst index 339d0fd68c..434415eecf 100644 --- a/doc/src/fix_shake.rst +++ b/doc/src/fix_shake.rst @@ -137,7 +137,7 @@ constrained (within a fudge factor of MASSDELTA specified in both bonds in the angle are constrained then the angle will also be constrained if its type is in the list. -.. versionchanged:: TBD +.. versionchanged:: 29Aug2024 The types may be given as type labels *only* if there is no atom, bond, or angle type label named *b*, *a*, *t*, or *m* defined in the diff --git a/doc/src/fix_smd_integrate_tlsph.rst b/doc/src/fix_smd_integrate_tlsph.rst index 44d4bab3a5..fce4c057c3 100644 --- a/doc/src/fix_smd_integrate_tlsph.rst +++ b/doc/src/fix_smd_integrate_tlsph.rst @@ -53,7 +53,7 @@ Restrictions This fix is part of the MACHDYN package. It is only enabled if LAMMPS was built with that package. See the :doc:`Build package ` page for more info. -.. versionchanged:: TBD +.. versionchanged:: 29Aug2024 This fix is incompatible with deformation controls that remap velocity, for instance the *remap v* option of :doc:`fix deform `. diff --git a/doc/src/fix_smd_integrate_ulsph.rst b/doc/src/fix_smd_integrate_ulsph.rst index 6b1e070763..60dfb06a0e 100644 --- a/doc/src/fix_smd_integrate_ulsph.rst +++ b/doc/src/fix_smd_integrate_ulsph.rst @@ -61,7 +61,7 @@ Restrictions This fix is part of the MACHDYN package. It is only enabled if LAMMPS was built with that package. See the :doc:`Build package ` page for more info. -.. versionchanged:: TBD +.. versionchanged:: 29Aug2024 This fix is incompatible with deformation controls that remap velocity, for instance the *remap v* option of :doc:`fix deform `. diff --git a/doc/src/geturl.rst b/doc/src/geturl.rst index 0ca0ce0cd3..acf1e21a3e 100644 --- a/doc/src/geturl.rst +++ b/doc/src/geturl.rst @@ -32,7 +32,7 @@ Examples Description """"""""""" -.. versionadded:: TBD +.. versionadded:: 29Aug2024 Download a file from an URL to the local disk. This is implemented with the `libcurl library `_ which supports a diff --git a/doc/src/neigh_modify.rst b/doc/src/neigh_modify.rst index 753990c93f..bf87c8452c 100644 --- a/doc/src/neigh_modify.rst +++ b/doc/src/neigh_modify.rst @@ -159,7 +159,7 @@ sample scenarios where this is useful: * When one or more rigid bodies are specified, interactions within each body can be turned off to save needless computation. See the :doc:`fix rigid ` command for more details. -.. versionchanged:: TBD +.. versionchanged:: 29Aug2024 Support for type labels was added. diff --git a/doc/src/pair_rheo.rst b/doc/src/pair_rheo.rst index 993ec3cee3..927d2f0266 100644 --- a/doc/src/pair_rheo.rst +++ b/doc/src/pair_rheo.rst @@ -31,7 +31,7 @@ Examples Description """"""""""" -.. versionadded:: TBD +.. versionadded:: 29Aug2024 Pair style *rheo* computes pressure and viscous forces between particles in the :doc:`rheo package `. If thermal evolution is turned diff --git a/doc/src/pair_rheo_solid.rst b/doc/src/pair_rheo_solid.rst index 0b1ed47fb8..f71cba7bdb 100644 --- a/doc/src/pair_rheo_solid.rst +++ b/doc/src/pair_rheo_solid.rst @@ -21,7 +21,7 @@ Examples Description """"""""""" -.. versionadded:: TBD +.. versionadded:: 29Aug2024 Style *rheo/solid* is effectively a copy of pair style :doc:`bpm/spring ` except it only applies forces diff --git a/doc/src/variable.rst b/doc/src/variable.rst index 330e44139e..1867532efa 100644 --- a/doc/src/variable.rst +++ b/doc/src/variable.rst @@ -1042,7 +1042,7 @@ label2type(), but returns 1 if the type label has been assigned, otherwise it returns 0. This function can be used to check if a particular type label already exists in the simulation. -.. versionadded:: TBD +.. versionadded:: 29Aug2024 The is_timeout() function returns 1 when the :doc:`timer timeout ` has expired otherwise it returns 0. This function can be used diff --git a/python/lammps/core.py b/python/lammps/core.py index 4fcda37d5d..9e6329fe3c 100644 --- a/python/lammps/core.py +++ b/python/lammps/core.py @@ -941,7 +941,7 @@ class lammps(object): def extract_pair_dimension(self, name): """Retrieve pair style property dimensionality from LAMMPS - .. versionadded:: TBD + .. versionadded:: 29Aug2024 This is a wrapper around the :cpp:func:`lammps_extract_pair_dimension` function of the C-library interface. The list of supported keywords @@ -970,7 +970,7 @@ class lammps(object): def extract_pair(self, name): """Extract pair style data from LAMMPS. - .. versionadded:: TBD + .. versionadded:: 29Aug2024 This is a wrapper around the :cpp:func:`lammps_extract_pair` function of the C-library interface. Since there are no pointers in Python, this diff --git a/src/library.cpp b/src/library.cpp index 097cffd68a..324bfc5b9f 100644 --- a/src/library.cpp +++ b/src/library.cpp @@ -1972,7 +1972,7 @@ void *lammps_extract_global(void *handle, const char *name) * \verbatim embed:rst -.. versionadded:: TBD +.. versionadded:: 29Aug2024 This function returns an integer that specified the dimensionality of the data that can be extracted from the current pair style with ``Pair::extract()``. @@ -2005,7 +2005,7 @@ int lammps_extract_pair_dimension(void * handle, const char *name) * \verbatim embed:rst -.. versionadded:: TBD +.. versionadded:: 29Aug2024 This function returns a pointer to data available from the current pair style with ``Pair::extract()``. The dimensionality of the returned @@ -5859,7 +5859,7 @@ int lammps_config_has_ffmpeg_support() { \verbatim embed:rst -.. versionadded::TBD +.. versionadded::29Aug2024 The LAMMPS :doc:`geturl command ` supports downloading files through using `the libcurl library `_. From 99153f20becaa00df9b9cf6e21c53e6761e64a4d Mon Sep 17 00:00:00 2001 From: Jacob Gissinger Date: Sun, 25 Aug 2024 21:55:19 -0400 Subject: [PATCH 478/499] refactor how reactions are skipped better treatment of allowing all possible reactions when using 'overlap' keyword of 'create_atoms' feature --- src/REACTION/fix_bond_react.cpp | 85 +++++++++++++++++++++------------ src/REACTION/fix_bond_react.h | 2 +- 2 files changed, 56 insertions(+), 31 deletions(-) diff --git a/src/REACTION/fix_bond_react.cpp b/src/REACTION/fix_bond_react.cpp index 5a4f6bea7d..b80231cf44 100644 --- a/src/REACTION/fix_bond_react.cpp +++ b/src/REACTION/fix_bond_react.cpp @@ -233,8 +233,8 @@ FixBondReact::FixBondReact(LAMMPS *lmp, int narg, char **arg) : memory->create(reacted_mol,nreacts,"bond/react:reacted_mol"); memory->create(fraction,nreacts,"bond/react:fraction"); memory->create(max_rxn,nreacts,"bond/react:max_rxn"); - memory->create(nlocalskips,nreacts,"bond/react:nlocalskips"); - memory->create(nghostlyskips,nreacts,"bond/react:nghostlyskips"); + memory->create(nlocalkeep,nreacts,"bond/react:nlocalkeep"); + memory->create(nghostlykeep,nreacts,"bond/react:nghostlykeep"); memory->create(seed,nreacts,"bond/react:seed"); memory->create(limit_duration,nreacts,"bond/react:limit_duration"); memory->create(rate_limit,3,nreacts,"bond/react:rate_limit"); @@ -648,8 +648,8 @@ FixBondReact::~FixBondReact() memory->destroy(fraction); memory->destroy(seed); memory->destroy(max_rxn); - memory->destroy(nlocalskips); - memory->destroy(nghostlyskips); + memory->destroy(nlocalkeep); + memory->destroy(nghostlykeep); memory->destroy(limit_duration); memory->destroy(var_flag); memory->destroy(var_id); @@ -877,8 +877,8 @@ void FixBondReact::post_integrate() reaction_count[i] = 0; local_rxn_count[i] = 0; ghostly_rxn_count[i] = 0; - nlocalskips[i] = 0; - nghostlyskips[i] = 0; + nlocalkeep[i] = INT_MAX; + nghostlykeep[i] = INT_MAX; // update reaction probability if (var_flag[PROB][i]) fraction[i] = input->variable->compute_equal(var_id[PROB][i]); @@ -1429,10 +1429,13 @@ void FixBondReact::superimpose_algorithm() MPI_Allreduce(&local_rxn_count[0],&reaction_count[0],nreacts,MPI_INT,MPI_SUM,world); int rxnflag = 0; + int *delta_rxn; + memory->create(delta_rxn,nreacts,"bond/react:delta_rxn"); if (comm->me == 0) for (int i = 0; i < nreacts; i++) { - reaction_count_total[i] += reaction_count[i] + ghostly_rxn_count[i]; - rxnflag += reaction_count[i] + ghostly_rxn_count[i]; + delta_rxn[i] = reaction_count[i] + ghostly_rxn_count[i]; + reaction_count_total[i] += delta_rxn[i]; + rxnflag += delta_rxn[i]; } MPI_Bcast(&reaction_count_total[0], nreacts, MPI_INT, 0, world); @@ -1465,42 +1468,43 @@ void FixBondReact::superimpose_algorithm() if (overstep > 0) { // let's randomly choose rxns to skip, unbiasedly from local and ghostly int *local_rxncounts; - int *all_localskips; + int *all_localkeep; memory->create(local_rxncounts,nprocs,"bond/react:local_rxncounts"); - memory->create(all_localskips,nprocs,"bond/react:all_localskips"); + memory->create(all_localkeep,nprocs,"bond/react:all_localkeep"); MPI_Gather(&local_rxn_count[i],1,MPI_INT,local_rxncounts,1,MPI_INT,0,world); if (comm->me == 0) { - int delta_rxn = reaction_count[i] + ghostly_rxn_count[i]; // when using variable input for rate_limit, rate_limit_overstep could be > delta_rxn (below) // we need to limit overstep to the number of reactions on this timestep // essentially skipping all reactions, would be more efficient to use a skip_all flag - if (overstep > delta_rxn) overstep = delta_rxn; + if (overstep > delta_rxn[i]) overstep = delta_rxn[i]; + int nkeep = delta_rxn[i] - overstep; int *rxn_by_proc; - memory->create(rxn_by_proc,delta_rxn,"bond/react:rxn_by_proc"); - for (int j = 0; j < delta_rxn; j++) + memory->create(rxn_by_proc,delta_rxn[i],"bond/react:rxn_by_proc"); + for (int j = 0; j < delta_rxn[i]; j++) rxn_by_proc[j] = -1; // corresponds to ghostly int itemp = 0; for (int j = 0; j < nprocs; j++) for (int k = 0; k < local_rxncounts[j]; k++) rxn_by_proc[itemp++] = j; - std::shuffle(&rxn_by_proc[0],&rxn_by_proc[delta_rxn], park_rng); + std::shuffle(&rxn_by_proc[0],&rxn_by_proc[delta_rxn[i]], park_rng); for (int j = 0; j < nprocs; j++) - all_localskips[j] = 0; - nghostlyskips[i] = 0; - for (int j = 0; j < overstep; j++) { - if (rxn_by_proc[j] == -1) nghostlyskips[i]++; - else all_localskips[rxn_by_proc[j]]++; + all_localkeep[j] = 0; + nghostlykeep[i] = 0; + for (int j = 0; j < nkeep; j++) { + if (rxn_by_proc[j] == -1) nghostlykeep[i]++; + else all_localkeep[rxn_by_proc[j]]++; } memory->destroy(rxn_by_proc); reaction_count_total[i] -= overstep; } - MPI_Scatter(&all_localskips[0],1,MPI_INT,&nlocalskips[i],1,MPI_INT,0,world); - MPI_Bcast(&nghostlyskips[i],1,MPI_INT,0,world); + MPI_Scatter(&all_localkeep[0],1,MPI_INT,&nlocalkeep[i],1,MPI_INT,0,world); + MPI_Bcast(&nghostlykeep[i],1,MPI_INT,0,world); memory->destroy(local_rxncounts); - memory->destroy(all_localskips); + memory->destroy(all_localkeep); } } MPI_Bcast(&reaction_count_total[0], nreacts, MPI_INT, 0, world); + memory->destroy(delta_rxn); // this updates topology next step next_reneighbor = update->ntimestep; @@ -3036,14 +3040,14 @@ void FixBondReact::update_everything() for (int pass = 0; pass < 2; pass++) { update_num_mega = 0; - int *iskip = new int[nreacts]; - for (int i = 0; i < nreacts; i++) iskip[i] = 0; + int *noccur = new int[nreacts]; + for (int i = 0; i < nreacts; i++) noccur[i] = 0; if (pass == 0) { for (int i = 0; i < local_num_mega; i++) { rxnID = (int) local_mega_glove[0][i]; // reactions already shuffled from dedup procedure, so can skip first N // wait, this check needs to be after add atoms, because they can also be 'skipped' due to overlap - if (iskip[rxnID]++ < nlocalskips[rxnID]) continue; + if (noccur[rxnID] >= nlocalkeep[rxnID]) continue; // this will be overwritten if reaction skipped by create_atoms below update_mega_glove[0][update_num_mega] = (tagint) local_mega_glove[0][i]; @@ -3061,6 +3065,7 @@ void FixBondReact::update_everything() continue; } } + noccur[rxnID]++; if (rescale_charges_flag[rxnID]) sim_total_charges[update_num_mega] = local_mega_glove[1][i]; update_num_mega++; @@ -3069,7 +3074,7 @@ void FixBondReact::update_everything() for (int i = 0; i < global_megasize; i++) { rxnID = (int) global_mega_glove[0][i]; // reactions already shuffled from dedup procedure, so can skip first N - if (iskip[rxnID]++ < nghostlyskips[rxnID]) continue; + if (noccur[rxnID] >= nghostlykeep[rxnID]) continue; // this will be overwritten if reaction skipped by create_atoms below update_mega_glove[0][update_num_mega] = (tagint) global_mega_glove[0][i]; @@ -3089,12 +3094,13 @@ void FixBondReact::update_everything() continue; } } + noccur[rxnID]++; if (rescale_charges_flag[rxnID]) sim_total_charges[update_num_mega] = global_mega_glove[1][i]; update_num_mega++; } } - delete [] iskip; + delete [] noccur; if (update_num_mega == 0) continue; @@ -3804,10 +3810,29 @@ int FixBondReact::insert_atoms_setup(tagint **my_update_mega_glove, int iupdate) break; } } - // !! need to add check against soon-to-added atoms if (abortflag) break; } } + // also check against previous to-be-added atoms + if (!abortflag) { + for (auto & myaddatom : addatoms) { + for (int m = 0; m < twomol->natoms; m++) { + if (create_atoms[m][rxnID] == 1) { + delx = coords[m][0] - myaddatom.x[0]; + dely = coords[m][1] - myaddatom.x[1]; + delz = coords[m][2] - myaddatom.x[2]; + domain->minimum_image(delx,dely,delz); + rsq = delx*delx + dely*dely + delz*delz; + if (rsq < overlapsq[rxnID]) { + abortflag = 1; + break; + } + } + } + if (abortflag) break; + } + } + MPI_Allreduce(MPI_IN_PLACE,&abortflag,1,MPI_INT,MPI_MAX,world); if (abortflag) { memory->destroy(coords); @@ -3872,7 +3897,7 @@ int FixBondReact::insert_atoms_setup(tagint **my_update_mega_glove, int iupdate) // locally update mega_glove my_update_mega_glove[preID][iupdate] = myaddatom.tag; - // could do better job choosing mol ID for added atoms + // !! could do better job choosing mol ID for added atoms if (atom->molecule_flag) { if (twomol->moleculeflag) { myaddatom.molecule = maxmol_all + twomol->molecule[m]; diff --git a/src/REACTION/fix_bond_react.h b/src/REACTION/fix_bond_react.h index 6267d20076..c3a92d91a0 100644 --- a/src/REACTION/fix_bond_react.h +++ b/src/REACTION/fix_bond_react.h @@ -63,7 +63,7 @@ class FixBondReact : public Fix { int *iatomtype, *jatomtype; int *seed; double **cutsq, *fraction; - int *max_rxn, *nlocalskips, *nghostlyskips; + int *max_rxn, *nlocalkeep, *nghostlykeep; tagint lastcheck; int stabilization_flag; int reset_mol_ids_flag; From d9a2fd9f3601ff2590ab61a7ef8ebfd19ab2e939 Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Fri, 23 Aug 2024 14:49:47 -0600 Subject: [PATCH 479/499] kokkos: move #endif to correct location --- src/KOKKOS/fft3d_kokkos.cpp | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/src/KOKKOS/fft3d_kokkos.cpp b/src/KOKKOS/fft3d_kokkos.cpp index 202d46e788..9d5347f173 100644 --- a/src/KOKKOS/fft3d_kokkos.cpp +++ b/src/KOKKOS/fft3d_kokkos.cpp @@ -43,7 +43,6 @@ FFT3dKokkos::FFT3dKokkos(LAMMPS *lmp, MPI_Comm comm, int nfast, int #if defined(LMP_KOKKOS_GPU) int ngpus = lmp->kokkos->ngpus; ExecutionSpace execution_space = ExecutionSpaceFromDevice::space; -#endif #if defined(FFT_KOKKOS_MKL) if (ngpus > 0 && execution_space == Device) @@ -69,6 +68,8 @@ FFT3dKokkos::FFT3dKokkos(LAMMPS *lmp, MPI_Comm comm, int nfast, int if (stack_size < 2048) cudaDeviceSetLimit(cudaLimitStackSize,2048); #endif +#endif + #endif plan = fft_3d_create_plan_kokkos(comm,nfast,nmid,nslow, From ac90dca5a1661a92c8632988f6067f8612878873 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 26 Aug 2024 11:38:26 -0400 Subject: [PATCH 480/499] whitespace --- doc/src/compute_temp.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/doc/src/compute_temp.rst b/doc/src/compute_temp.rst index 4c7a46b822..2638a1ae11 100644 --- a/doc/src/compute_temp.rst +++ b/doc/src/compute_temp.rst @@ -59,7 +59,7 @@ factor, these tensor components are twice those of the traditional kinetic energy tensor. The six components of the vector are ordered :math:`xx`, :math:`yy`, :math:`zz`, :math:`xy`, :math:`xz`, :math:`yz`. - + The number of atoms contributing to the temperature is assumed to be constant for the duration of the run; use the *dynamic* option of the :doc:`compute_modify ` command if this is not the case. From 2ebe1f019fb370251e4c932dd1d06ba7c4d705a2 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 26 Aug 2024 21:14:44 -0400 Subject: [PATCH 481/499] avoid uninitialized data access in case there are no atoms owned by a process --- src/REACTION/fix_bond_react.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/REACTION/fix_bond_react.cpp b/src/REACTION/fix_bond_react.cpp index b80231cf44..8ed21ce2ba 100644 --- a/src/REACTION/fix_bond_react.cpp +++ b/src/REACTION/fix_bond_react.cpp @@ -3714,7 +3714,7 @@ int FixBondReact::insert_atoms_setup(tagint **my_update_mega_glove, int iupdate) tagint *molecule = atom->molecule; int nlocal = atom->nlocal; - tagint maxmol_all; + tagint maxmol_all = 0;; for (int i = 0; i < nlocal; i++) maxmol_all = MAX(maxmol_all,molecule[i]); MPI_Allreduce(MPI_IN_PLACE,&maxmol_all,1,MPI_LMP_TAGINT,MPI_MAX,world); From 5fbdf155e5ab725a82dc8cdf4cb6c9d907c991fa Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 27 Aug 2024 08:57:42 -0400 Subject: [PATCH 482/499] remove unused variables --- src/REACTION/fix_bond_react.cpp | 2 -- 1 file changed, 2 deletions(-) diff --git a/src/REACTION/fix_bond_react.cpp b/src/REACTION/fix_bond_react.cpp index 8ed21ce2ba..1e4ae33ee6 100644 --- a/src/REACTION/fix_bond_react.cpp +++ b/src/REACTION/fix_bond_react.cpp @@ -3693,7 +3693,6 @@ int FixBondReact::insert_atoms_setup(tagint **my_update_mega_glove, int iupdate) imageint *imageflags; double **coords,lamda[3],rotmat[3][3]; double *newcoord; - double **v = atom->v; double t,delx,dely,delz,rsq; memory->create(coords,twomol->natoms,3,"bond/react:coords"); @@ -3709,7 +3708,6 @@ int FixBondReact::insert_atoms_setup(tagint **my_update_mega_glove, int iupdate) } // find current max atom and molecule IDs - tagint *tag = atom->tag; double **x = atom->x; tagint *molecule = atom->molecule; int nlocal = atom->nlocal; From d8b9679b8702940b22c5f7e48640af6cc5a2c470 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 27 Aug 2024 10:10:29 -0400 Subject: [PATCH 483/499] fix cut-n-paste issue --- tools/lammps-gui/lammpswrapper.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/tools/lammps-gui/lammpswrapper.cpp b/tools/lammps-gui/lammpswrapper.cpp index ed2bde1c9f..70d271f547 100644 --- a/tools/lammps-gui/lammpswrapper.cpp +++ b/tools/lammps-gui/lammpswrapper.cpp @@ -115,7 +115,7 @@ double LammpsWrapper::extract_variable(const char *keyword) } double val = *((double *)ptr); #if defined(LAMMPS_GUI_USE_PLUGIN) - ptr = ((liblammpsplugin_t *)plugin_handle)->free(ptr); + ((liblammpsplugin_t *)plugin_handle)->free(ptr); #else lammps_free(ptr); #endif From 83aab0f425f3988b49ec3eea40fdb2be3e952601 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 27 Aug 2024 10:40:24 -0400 Subject: [PATCH 484/499] add option to set plugin path from the command line --- tools/lammps-gui/main.cpp | 19 +++++++++++++++++++ 1 file changed, 19 insertions(+) diff --git a/tools/lammps-gui/main.cpp b/tools/lammps-gui/main.cpp index 736a37d58b..abd5f6d099 100644 --- a/tools/lammps-gui/main.cpp +++ b/tools/lammps-gui/main.cpp @@ -17,6 +17,9 @@ #include #include #include +#include +#include +#include #include #include @@ -40,11 +43,27 @@ int main(int argc, char *argv[]) "\nA graphical editor for LAMMPS input files with syntax highlighting and\n" "auto-completion that can run LAMMPS directly. It has built-in capabilities\n" "for monitoring, visualization, plotting, and capturing console output."); +#if defined(LAMMPS_GUI_USE_PLUGIN) + QCommandLineOption plugindir(QStringList() << "p" + << "pluginpath", + "Path to LAMMPS shared library", "path"); + parser.addOption(plugindir); +#endif + parser.addHelpOption(); parser.addVersionOption(); parser.addPositionalArgument("file", "The LAMMPS input file to open (optional)."); parser.process(app); // this removes known arguments +#if defined(LAMMPS_GUI_USE_PLUGIN) + if (parser.isSet(plugindir)) { + QString pluginpath = parser.value(plugindir); + QSettings settings; + settings.setValue("plugin_path", pluginpath); + settings.sync(); + } +#endif + const char *infile = nullptr; if (argc > 1) infile = argv[1]; LammpsGui w(nullptr, infile); From 4060de6a9cd6a70f32f58b98a9d0b7be17075d6d Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 27 Aug 2024 14:27:39 -0400 Subject: [PATCH 485/499] make handling of plugin path and recent files more consistent --- tools/lammps-gui/lammpsgui.cpp | 28 +++++++++++++++------------- tools/lammps-gui/lammpsgui.h | 4 ++-- tools/lammps-gui/main.cpp | 17 ++++++++++------- 3 files changed, 27 insertions(+), 22 deletions(-) diff --git a/tools/lammps-gui/lammpsgui.cpp b/tools/lammps-gui/lammpsgui.cpp index d75f97da7a..e695d44c56 100644 --- a/tools/lammps-gui/lammpsgui.cpp +++ b/tools/lammps-gui/lammpsgui.cpp @@ -69,7 +69,7 @@ static const QString blank(" "); static constexpr int BUFLEN = 256; -LammpsGui::LammpsGui(QWidget *parent, const char *filename) : +LammpsGui::LammpsGui(QWidget *parent, const QString &filename) : QMainWindow(parent), ui(new Ui::LammpsGui), highlighter(nullptr), capturer(nullptr), status(nullptr), logwindow(nullptr), imagewindow(nullptr), chartwindow(nullptr), slideshow(nullptr), logupdater(nullptr), dirstatus(nullptr), progress(nullptr), @@ -98,21 +98,21 @@ LammpsGui::LammpsGui(QWidget *parent, const char *filename) : #if defined(LAMMPS_GUI_USE_PLUGIN) plugin_path.clear(); - std::string deffile = settings.value("plugin_path", "liblammps.so").toString().toStdString(); - for (const char *libfile : {deffile.c_str(), "./liblammps.so", "liblammps.dylib", + QString deffile = settings.value("plugin_path", "liblammps.so").toString(); + for (const char *libfile : {deffile.toStdString().c_str(), "./liblammps.so", "liblammps.dylib", "./liblammps.dylib", "liblammps.dll"}) { if (lammps.load_lib(libfile)) { - auto canonical = QFileInfo(libfile).canonicalFilePath(); - plugin_path = canonical.toStdString(); - settings.setValue("plugin_path", canonical); + plugin_path = QFileInfo(libfile).canonicalFilePath(); + settings.setValue("plugin_path", plugin_path); break; } } - if (plugin_path.empty()) { + if (plugin_path.isEmpty()) { // none of the plugin paths could load, remove key settings.remove("plugin_path"); - QMessageBox::critical(this, "Error", "Cannot open LAMMPS shared library file"); + QMessageBox::critical(this, "Error", "Cannot open LAMMPS shared library file.\n" + "Use -p command line flag to specify a path to the library."); exit(1); } #endif @@ -281,7 +281,7 @@ LammpsGui::LammpsGui(QWidget *parent, const char *filename) : dirstatus->show(); ui->statusbar->addWidget(progress); - if (filename) { + if (filename.size() > 0) { open_file(filename); } else { setWindowTitle("LAMMPS-GUI - Editor - *unknown*"); @@ -505,7 +505,8 @@ void LammpsGui::start_exe() void LammpsGui::update_recents(const QString &filename) { QSettings settings; - recent = settings.value("recent").value>(); + if (settings.contains("recent")) + recent = settings.value("recent").value>(); for (int i = 0; i < recent.size(); ++i) { QFileInfo fi(recent[i]); @@ -517,7 +518,8 @@ void LammpsGui::update_recents(const QString &filename) if (!filename.isEmpty() && !recent.contains(filename)) recent.prepend(filename); if (recent.size() > 5) recent.removeLast(); - settings.setValue("recent", QVariant::fromValue(recent)); + if (recent.size() > 0) settings.setValue("recent", QVariant::fromValue(recent)); + else settings.remove("recent"); ui->action_1->setVisible(false); if ((recent.size() > 0) && !recent[0].isEmpty()) { @@ -1438,9 +1440,9 @@ void LammpsGui::about() version += " using dark theme\n"; if (lammps.has_plugin()) { version += "LAMMPS library loaded as plugin"; - if (!plugin_path.empty()) { + if (!plugin_path.isEmpty()) { version += " from file "; - version += plugin_path; + version += plugin_path.toStdString(); } } else { version += "LAMMPS library linked to executable"; diff --git a/tools/lammps-gui/lammpsgui.h b/tools/lammps-gui/lammpsgui.h index 9185b7a535..a269e1a384 100644 --- a/tools/lammps-gui/lammpsgui.h +++ b/tools/lammps-gui/lammpsgui.h @@ -68,7 +68,7 @@ class LammpsGui : public QMainWindow { friend class Tutorial2Wizard; public: - LammpsGui(QWidget *parent = nullptr, const char *filename = nullptr); + LammpsGui(QWidget *parent = nullptr, const QString &filename = QString()); ~LammpsGui() override; protected: @@ -172,7 +172,7 @@ private: LammpsWrapper lammps; LammpsRunner *runner; QString docver; - std::string plugin_path; + QString plugin_path; bool is_running; int run_counter; std::vector lammps_args; diff --git a/tools/lammps-gui/main.cpp b/tools/lammps-gui/main.cpp index abd5f6d099..badee254f1 100644 --- a/tools/lammps-gui/main.cpp +++ b/tools/lammps-gui/main.cpp @@ -53,19 +53,22 @@ int main(int argc, char *argv[]) parser.addHelpOption(); parser.addVersionOption(); parser.addPositionalArgument("file", "The LAMMPS input file to open (optional)."); - parser.process(app); // this removes known arguments + parser.process(app); #if defined(LAMMPS_GUI_USE_PLUGIN) if (parser.isSet(plugindir)) { - QString pluginpath = parser.value(plugindir); - QSettings settings; - settings.setValue("plugin_path", pluginpath); - settings.sync(); + QStringList pluginpath = parser.values(plugindir); + if (pluginpath.length() > 0) { + QSettings settings; + settings.setValue("plugin_path", QString(pluginpath.at(0))); + settings.sync(); + } } #endif - const char *infile = nullptr; - if (argc > 1) infile = argv[1]; + QString infile; + QStringList args = parser.positionalArguments(); + if (args.size() > 0) infile = args[0]; LammpsGui w(nullptr, infile); w.show(); return app.exec(); From 49d664583a9c314b762e6249d28e40cc9a530e9c Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 27 Aug 2024 17:00:42 -0400 Subject: [PATCH 486/499] correct define --- examples/COUPLE/plugin/liblammpsplugin.c | 1 - src/KOKKOS/pair_uf3_kokkos.cpp | 2 +- 2 files changed, 1 insertion(+), 2 deletions(-) diff --git a/examples/COUPLE/plugin/liblammpsplugin.c b/examples/COUPLE/plugin/liblammpsplugin.c index 5d27a0a64b..0549f3ab8c 100644 --- a/examples/COUPLE/plugin/liblammpsplugin.c +++ b/examples/COUPLE/plugin/liblammpsplugin.c @@ -41,7 +41,6 @@ #include - liblammpsplugin_t *liblammpsplugin_load(const char *lib) { liblammpsplugin_t *lmp; diff --git a/src/KOKKOS/pair_uf3_kokkos.cpp b/src/KOKKOS/pair_uf3_kokkos.cpp index 59112ddab0..da7660d0d0 100644 --- a/src/KOKKOS/pair_uf3_kokkos.cpp +++ b/src/KOKKOS/pair_uf3_kokkos.cpp @@ -1655,7 +1655,7 @@ double PairUF3Kokkos::single(int /*i*/, int /*j*/, int itype, int jt namespace LAMMPS_NS { template class PairUF3Kokkos; -#ifdef KOKKOS_ENABLE_GPU +#ifdef LMP_KOKKOS_GPU template class PairUF3Kokkos; #endif } // namespace LAMMPS_NS From c01585e8b23f1ae51a55a09448d32ed94a13a542 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 27 Aug 2024 17:02:17 -0400 Subject: [PATCH 487/499] revise plugin loading logic --- tools/lammps-gui/lammpsgui.cpp | 32 +++++++++++++++++++------------- 1 file changed, 19 insertions(+), 13 deletions(-) diff --git a/tools/lammps-gui/lammpsgui.cpp b/tools/lammps-gui/lammpsgui.cpp index e695d44c56..cf6f2e32fd 100644 --- a/tools/lammps-gui/lammpsgui.cpp +++ b/tools/lammps-gui/lammpsgui.cpp @@ -97,21 +97,26 @@ LammpsGui::LammpsGui(QWidget *parent, const QString &filename) : QSettings settings; #if defined(LAMMPS_GUI_USE_PLUGIN) - plugin_path.clear(); - QString deffile = settings.value("plugin_path", "liblammps.so").toString(); - for (const char *libfile : {deffile.toStdString().c_str(), "./liblammps.so", "liblammps.dylib", - "./liblammps.dylib", "liblammps.dll"}) { - if (lammps.load_lib(libfile)) { - plugin_path = QFileInfo(libfile).canonicalFilePath(); - settings.setValue("plugin_path", plugin_path); - break; + plugin_path = settings.value("plugin_path", "liblammps.so").toString(); + if (!lammps.load_lib(plugin_path.toStdString().c_str())) { + // fall back to defaults + for (const char *libfile : + {"./liblammps.so", "liblammps.dylib", "./liblammps.dylib", "liblammps.dll"}) { + if (lammps.load_lib(libfile)) { + plugin_path = QFileInfo(libfile).canonicalFilePath(); + settings.setValue("plugin_path", plugin_path); + break; + } else { + plugin_path.clear(); + } } } if (plugin_path.isEmpty()) { // none of the plugin paths could load, remove key settings.remove("plugin_path"); - QMessageBox::critical(this, "Error", "Cannot open LAMMPS shared library file.\n" + QMessageBox::critical(this, "Error", + "Cannot open LAMMPS shared library file.\n" "Use -p command line flag to specify a path to the library."); exit(1); } @@ -505,8 +510,7 @@ void LammpsGui::start_exe() void LammpsGui::update_recents(const QString &filename) { QSettings settings; - if (settings.contains("recent")) - recent = settings.value("recent").value>(); + if (settings.contains("recent")) recent = settings.value("recent").value>(); for (int i = 0; i < recent.size(); ++i) { QFileInfo fi(recent[i]); @@ -518,8 +522,10 @@ void LammpsGui::update_recents(const QString &filename) if (!filename.isEmpty() && !recent.contains(filename)) recent.prepend(filename); if (recent.size() > 5) recent.removeLast(); - if (recent.size() > 0) settings.setValue("recent", QVariant::fromValue(recent)); - else settings.remove("recent"); + if (recent.size() > 0) + settings.setValue("recent", QVariant::fromValue(recent)); + else + settings.remove("recent"); ui->action_1->setVisible(false); if ((recent.size() > 0) && !recent[0].isEmpty()) { From 98b4771ed67eddc54920804a5ff9776e7e3b5792 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 27 Aug 2024 17:18:01 -0400 Subject: [PATCH 488/499] sanity check --- examples/COUPLE/plugin/liblammpsplugin.c | 3 +++ 1 file changed, 3 insertions(+) diff --git a/examples/COUPLE/plugin/liblammpsplugin.c b/examples/COUPLE/plugin/liblammpsplugin.c index 0549f3ab8c..50ad2f5192 100644 --- a/examples/COUPLE/plugin/liblammpsplugin.c +++ b/examples/COUPLE/plugin/liblammpsplugin.c @@ -190,6 +190,9 @@ liblammpsplugin_t *liblammpsplugin_load(const char *lib) ADDSYM(is_running); ADDSYM(force_timeout); + // symbol not present + if (!lmp->config_has_exceptions) return NULL; + lmp->has_exceptions = lmp->config_has_exceptions(); if (lmp->has_exceptions) { ADDSYM(has_error); From 99e5b062790362c8030a0ec05f1c88f983c717c2 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 27 Aug 2024 17:18:11 -0400 Subject: [PATCH 489/499] make plugin path canonical --- tools/lammps-gui/lammpsgui.cpp | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/tools/lammps-gui/lammpsgui.cpp b/tools/lammps-gui/lammpsgui.cpp index cf6f2e32fd..4826b14719 100644 --- a/tools/lammps-gui/lammpsgui.cpp +++ b/tools/lammps-gui/lammpsgui.cpp @@ -97,7 +97,8 @@ LammpsGui::LammpsGui(QWidget *parent, const QString &filename) : QSettings settings; #if defined(LAMMPS_GUI_USE_PLUGIN) - plugin_path = settings.value("plugin_path", "liblammps.so").toString(); + plugin_path = + QFileInfo(settings.value("plugin_path", "liblammps.so").toString()).canonicalFilePath(); if (!lammps.load_lib(plugin_path.toStdString().c_str())) { // fall back to defaults for (const char *libfile : From 932eaf864a3176980f8bf8f32d871f46c39c84c7 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 27 Aug 2024 21:19:09 -0400 Subject: [PATCH 490/499] must register variant for QList before using QSettings --- tools/lammps-gui/lammpsgui.cpp | 5 ----- tools/lammps-gui/main.cpp | 5 +++++ 2 files changed, 5 insertions(+), 5 deletions(-) diff --git a/tools/lammps-gui/lammpsgui.cpp b/tools/lammps-gui/lammpsgui.cpp index 4826b14719..fe6b8c5391 100644 --- a/tools/lammps-gui/lammpsgui.cpp +++ b/tools/lammps-gui/lammpsgui.cpp @@ -76,11 +76,6 @@ LammpsGui::LammpsGui(QWidget *parent, const QString &filename) : prefdialog(nullptr), lammpsstatus(nullptr), varwindow(nullptr), wizard(nullptr), runner(nullptr), is_running(false), run_counter(0) { -#if QT_VERSION < QT_VERSION_CHECK(6, 0, 0) - // register QList only needed for Qt5 - qRegisterMetaTypeStreamOperators>("QList"); -#endif - docver = ""; ui->setupUi(this); this->setCentralWidget(ui->textEdit); diff --git a/tools/lammps-gui/main.cpp b/tools/lammps-gui/main.cpp index badee254f1..53bdaca8fd 100644 --- a/tools/lammps-gui/main.cpp +++ b/tools/lammps-gui/main.cpp @@ -30,6 +30,11 @@ int main(int argc, char *argv[]) { Q_INIT_RESOURCE(lammpsgui); +#if QT_VERSION < QT_VERSION_CHECK(6, 0, 0) + // register QList only needed for Qt5 + qRegisterMetaTypeStreamOperators>("QList"); +#endif + QApplication app(argc, argv); // enforce using the plain ASCII C locale within the GUI. QLocale::setDefault(QLocale::c()); From 78310bddcff1e01b615f02c7134997279b2ad52a Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 27 Aug 2024 21:43:00 -0400 Subject: [PATCH 491/499] update docs for LAMMPS-GUI plugin changes and document flatpak build --- doc/src/Tools.rst | 30 +++++++++++++++++++++++++----- 1 file changed, 25 insertions(+), 5 deletions(-) diff --git a/doc/src/Tools.rst b/doc/src/Tools.rst index 6c12baf967..9f9f63f46a 100644 --- a/doc/src/Tools.rst +++ b/doc/src/Tools.rst @@ -590,20 +590,31 @@ and the LAMMPS library, via ``-D LAMMPS_SOURCE_DIR=/path/to/lammps/src``. CMake will try to guess a build folder with the LAMMPS library from that path, but it can also be set with ``-D LAMMPS_LIB_DIR=/path/to/lammps/lib``. +Plugin version +"""""""""""""" + Rather than linking to the LAMMPS library during compilation, it is also -possible to compile the GUI with a plugin loader that will load -the LAMMPS library dynamically at runtime during the start of the GUI -from a shared library; e.g. ``liblammps.so`` or ``liblammps.dylib`` or +possible to compile the GUI with a plugin loader that will load the +LAMMPS library dynamically at runtime during the start of the GUI from a +shared library; e.g. ``liblammps.so`` or ``liblammps.dylib`` or ``liblammps.dll`` (depending on the operating system). This has the advantage that the LAMMPS library can be built from updated or modified LAMMPS source without having to recompile the GUI. The ABI of the LAMMPS C-library interface is very stable and generally backward -compatible. This feature is enabled by setting -``-D LAMMPS_GUI_USE_PLUGIN=on`` and then ``-D +compatible. This feature is enabled by setting ``-D +LAMMPS_GUI_USE_PLUGIN=on`` and then ``-D LAMMPS_PLUGINLIB_DIR=/path/to/lammps/plugin/loader``. Typically, this would be the ``examples/COUPLE/plugin`` folder of the LAMMPS distribution. +When compiling LAMMPS-GUI with plugin support, there is an additional +command line flag (``-p `` or ``--pluginpath ``) which +allows to override the path to LAMMPS shared library used by the GUI. +This is usually auto-detected on the first run and can be changed in the +LAMMPS-GUI *Preferences* dialog. The command line flag allows to reset +this path to a valid value in case the original setting has become +invalid. An empty path ("") as argument restores the default setting. + Platform notes ^^^^^^^^^^^^^^ @@ -671,6 +682,15 @@ folder> --target tgz`` or ``make tgz`` to build a ``LAMMPS-Linux-amd64.tar.gz`` file with the executables and their support libraries. +It is also possible to build a `flatpak bundle +`_ which is +a way to distribute applications in a way that is compatible with most +Linux distributions. Use the "flatpak" target to trigger a compile +(``cmake --build --target flatpak`` or ``make flatpak``). +Please note that this will not build from the local sources but from the +repository and branch listed in the ``org.lammps.lammps-gui.yml`` +LAMMPS-GUI source folder. + ---------- .. _arc: From f2102b76f212512d6d40246397296f8d544abd86 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 28 Aug 2024 11:09:47 -0400 Subject: [PATCH 492/499] cosmetic --- src/CLASS2/angle_class2.cpp | 10 +++++----- 1 file changed, 5 insertions(+), 5 deletions(-) diff --git a/src/CLASS2/angle_class2.cpp b/src/CLASS2/angle_class2.cpp index 1dbaaf0568..118179ad91 100644 --- a/src/CLASS2/angle_class2.cpp +++ b/src/CLASS2/angle_class2.cpp @@ -18,17 +18,17 @@ #include "angle_class2.h" -#include -#include #include "atom.h" -#include "neighbor.h" -#include "domain.h" #include "comm.h" +#include "domain.h" +#include "error.h" #include "force.h" #include "math_const.h" #include "memory.h" -#include "error.h" +#include "neighbor.h" +#include +#include using namespace LAMMPS_NS; using namespace MathConst; From acfed1268401818ff3db374e7cf5c0db5b2e603b Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 28 Aug 2024 15:12:46 -0400 Subject: [PATCH 493/499] avoid recursion. there is only one executable. --- examples/PACKAGES/plumed/plugin/plumedplugin.nsis | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/examples/PACKAGES/plumed/plugin/plumedplugin.nsis b/examples/PACKAGES/plumed/plugin/plumedplugin.nsis index 229473ddeb..1de9800d26 100644 --- a/examples/PACKAGES/plumed/plugin/plumedplugin.nsis +++ b/examples/PACKAGES/plumed/plugin/plumedplugin.nsis @@ -98,7 +98,7 @@ Section "${PLUMEDPLUGIN}" SecPlumedplugin File plumedplugin.so SetOutPath "$INSTDIR\bin" - File /r *.exe + File plumed.exe # Register Application and its uninstaller WriteRegStr HKCU "Software\Microsoft\Windows\CurrentVersion\Uninstall\LAMMPS-PLUMED" \ From af5f437aeb239890f2727f5da7c6defc147b0d6c Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 28 Aug 2024 15:30:44 -0400 Subject: [PATCH 494/499] update list of dependencies --- examples/PACKAGES/plumed/plugin/CMakeLists.txt | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/examples/PACKAGES/plumed/plugin/CMakeLists.txt b/examples/PACKAGES/plumed/plugin/CMakeLists.txt index b14d3e5f9b..33ed34123d 100644 --- a/examples/PACKAGES/plumed/plugin/CMakeLists.txt +++ b/examples/PACKAGES/plumed/plugin/CMakeLists.txt @@ -40,17 +40,17 @@ elseif(CMAKE_SYSTEM_NAME STREQUAL "Windows") if(BUILD_MPI) if(USE_MSMPI) add_custom_target(package ${MAKENSIS_PATH} -V1 -DVERSION=${LAMMPS_VERSION}-MSMPI plumedplugin.nsis - DEPENDS plumedplugin + DEPENDS plumedplugin plumed_copy lammps.ico lammps-text-logo-wide.bmp plumedplugin.nsis BYPRODUCTS LAMMPS-PLUMED-plugin-${LAMMPS_VERSION}-MSMPI.exe) else() add_custom_target(package ${MAKENSIS_PATH} -V1 -DVERSION=${LAMMPS_VERSION}-MPI plumedplugin.nsis - DEPENDS plumedplugin + DEPENDS plumedplugin plumed_copy lammps.ico lammps-text-logo-wide.bmp plumedplugin.nsis BYPRODUCTS LAMMPS-PLUMED-plugin-${LAMMPS_VERSION}-MPI.exe) endif() else() add_custom_target(package ${MAKENSIS_PATH} -V1 -DVERSION=${LAMMPS_VERSION} plumedplugin.nsis COMMAND ${CMAKE_COMMAND} -E echo ${PWD} - DEPENDS plumedplugin lammps.ico lammps-text-logo-wide.bmp plumedplugin.nsis + DEPENDS plumedplugin plumed_copy lammps.ico lammps-text-logo-wide.bmp plumedplugin.nsis BYPRODUCTS LAMMPS-PLUMED-plugin-${LAMMPS_VERSION}.exe) endif() endif() From 2581b1abfe03e8e4bf588081fdb3ecb75aff9ea1 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 28 Aug 2024 22:13:04 -0400 Subject: [PATCH 495/499] update change log info for flatpak --- tools/lammps-gui/lammps-gui.appdata.xml | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/tools/lammps-gui/lammps-gui.appdata.xml b/tools/lammps-gui/lammps-gui.appdata.xml index 312abc66cf..66a15223a2 100644 --- a/tools/lammps-gui/lammps-gui.appdata.xml +++ b/tools/lammps-gui/lammps-gui.appdata.xml @@ -56,7 +56,8 @@ - + Resolve plugin mode issues. + Add -p command line flag to override path to liblammps.so From 571076a5a7dfa3127218ad97cc000a2df76a14cc Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Thu, 29 Aug 2024 14:18:08 -0600 Subject: [PATCH 496/499] Gracefully error out if integer overflow in ReaxFF or QEq --- src/KOKKOS/fix_qeq_reaxff_kokkos.cpp | 9 ++++++--- src/KOKKOS/fix_qeq_reaxff_kokkos.h | 6 +++--- src/KOKKOS/pair_reaxff_kokkos.cpp | 8 ++++++++ src/QEQ/fix_qeq.cpp | 8 ++++++-- src/REAXFF/fix_qeq_reaxff.cpp | 8 ++++++-- src/REAXFF/reaxff_allocate.cpp | 26 ++++++++++++++++++++------ 6 files changed, 49 insertions(+), 16 deletions(-) diff --git a/src/KOKKOS/fix_qeq_reaxff_kokkos.cpp b/src/KOKKOS/fix_qeq_reaxff_kokkos.cpp index deb41944bc..7fe0285aec 100644 --- a/src/KOKKOS/fix_qeq_reaxff_kokkos.cpp +++ b/src/KOKKOS/fix_qeq_reaxff_kokkos.cpp @@ -301,7 +301,7 @@ void FixQEqReaxFFKokkos::pre_force(int /*vflag*/) template KOKKOS_INLINE_FUNCTION -void FixQEqReaxFFKokkos::num_neigh_item(int ii, int &maxneigh) const +void FixQEqReaxFFKokkos::num_neigh_item(int ii, bigint &maxneigh) const { const int i = d_ilist[ii]; maxneigh += d_numneigh[i]; @@ -316,13 +316,16 @@ void FixQEqReaxFFKokkos::allocate_matrix() // determine the total space for the H matrix - m_cap = 0; + bigint m_cap_big = 0; // limit scope of functor to allow deallocation of views { FixQEqReaxFFKokkosNumNeighFunctor neigh_functor(this); - Kokkos::parallel_reduce(nn,neigh_functor,m_cap); + Kokkos::parallel_reduce(nn,neigh_functor,m_cap_big); } + if (m_cap_big > MAXSMALLINT) + error->one(FLERR,"Number of neighbors too large in fix qeq/reaxff"); + m_cap = m_cap_big; // deallocate first to reduce memory overhead diff --git a/src/KOKKOS/fix_qeq_reaxff_kokkos.h b/src/KOKKOS/fix_qeq_reaxff_kokkos.h index 92026b209d..4bc5f8385b 100644 --- a/src/KOKKOS/fix_qeq_reaxff_kokkos.h +++ b/src/KOKKOS/fix_qeq_reaxff_kokkos.h @@ -70,7 +70,7 @@ class FixQEqReaxFFKokkos : public FixQEqReaxFF, public KokkosBase { void pre_force(int) override; KOKKOS_INLINE_FUNCTION - void num_neigh_item(int, int&) const; + void num_neigh_item(int, bigint&) const; KOKKOS_INLINE_FUNCTION void operator()(TagQEqZero, const int&) const; @@ -290,13 +290,13 @@ class FixQEqReaxFFKokkos : public FixQEqReaxFF, public KokkosBase { template struct FixQEqReaxFFKokkosNumNeighFunctor { typedef DeviceType device_type; - typedef int value_type; + typedef bigint value_type; FixQEqReaxFFKokkos c; FixQEqReaxFFKokkosNumNeighFunctor(FixQEqReaxFFKokkos* c_ptr):c(*c_ptr) { c.cleanup_copy(); }; KOKKOS_INLINE_FUNCTION - void operator()(const int ii, int &maxneigh) const { + void operator()(const int ii, bigint &maxneigh) const { c.num_neigh_item(ii, maxneigh); } }; diff --git a/src/KOKKOS/pair_reaxff_kokkos.cpp b/src/KOKKOS/pair_reaxff_kokkos.cpp index 7dd86e07a9..6ff955e6d8 100644 --- a/src/KOKKOS/pair_reaxff_kokkos.cpp +++ b/src/KOKKOS/pair_reaxff_kokkos.cpp @@ -1504,10 +1504,18 @@ void PairReaxFFKokkos::allocate_array() if (cut_hbsq > 0.0) { MemKK::realloc_kokkos(d_hb_first,"reaxff/kk:hb_first",nmax); MemKK::realloc_kokkos(d_hb_num,"reaxff/kk:hb_num",nmax); + + if (((bigint) nmax*maxhb) > MAXSMALLINT) + error->one(FLERR,"Too many hydrogen bonds in pair reaxff"); + MemKK::realloc_kokkos(d_hb_list,"reaxff/kk:hb_list",nmax*maxhb); } MemKK::realloc_kokkos(d_bo_first,"reaxff/kk:bo_first",nmax); MemKK::realloc_kokkos(d_bo_num,"reaxff/kk:bo_num",nmax); + + if (((bigint) nmax*maxbo) > MAXSMALLINT) + error->one(FLERR,"Too many bonds in pair reaxff"); + MemKK::realloc_kokkos(d_bo_list,"reaxff/kk:bo_list",nmax*maxbo); MemKK::realloc_kokkos(d_BO,"reaxff/kk:BO",nmax,maxbo); diff --git a/src/QEQ/fix_qeq.cpp b/src/QEQ/fix_qeq.cpp index 0e1335282c..7f0ac6200e 100644 --- a/src/QEQ/fix_qeq.cpp +++ b/src/QEQ/fix_qeq.cpp @@ -237,8 +237,9 @@ void FixQEq::reallocate_storage() void FixQEq::allocate_matrix() { - int i,ii,inum,m; + int i,ii,inum; int *ilist, *numneigh; + bigint m; int mincap; double safezone; @@ -261,7 +262,10 @@ void FixQEq::allocate_matrix() i = ilist[ii]; m += numneigh[i]; } - m_cap = MAX((int)(m * safezone), mincap * MIN_NBRS); + bigint m_cap_big = MAX((int)(m * safezone), mincap * MIN_NBRS); + if (m_cap_big > MAXSMALLINT) + error->one(FLERR,"Number of neighbors too large in fix qeq/reaxff"); + m_cap = m_cap_big; H.n = n_cap; H.m = m_cap; diff --git a/src/REAXFF/fix_qeq_reaxff.cpp b/src/REAXFF/fix_qeq_reaxff.cpp index 7e935fd6cd..eaeb7f788c 100644 --- a/src/REAXFF/fix_qeq_reaxff.cpp +++ b/src/REAXFF/fix_qeq_reaxff.cpp @@ -338,7 +338,8 @@ void FixQEqReaxFF::reallocate_storage() void FixQEqReaxFF::allocate_matrix() { - int i,ii,m; + int i,ii; + bigint m; int mincap; double safezone; @@ -360,7 +361,10 @@ void FixQEqReaxFF::allocate_matrix() i = ilist[ii]; m += numneigh[i]; } - m_cap = MAX((int)(m * safezone), mincap * REAX_MIN_NBRS); + bigint m_cap_big = MAX((int)(m * safezone), mincap * REAX_MIN_NBRS); + if (m_cap_big > MAXSMALLINT) + error->one(FLERR,"Number of neighbors too large in fix qeq/reaxff"); + m_cap = m_cap_big; H.n = n_cap; H.m = m_cap; diff --git a/src/REAXFF/reaxff_allocate.cpp b/src/REAXFF/reaxff_allocate.cpp index 06ebc20f30..04940064f0 100644 --- a/src/REAXFF/reaxff_allocate.cpp +++ b/src/REAXFF/reaxff_allocate.cpp @@ -169,16 +169,23 @@ namespace ReaxFF { static int Reallocate_HBonds_List(reax_system *system, reax_list *hbonds) { int i, total_hbonds; + LAMMPS_NS::bigint total_hbonds_big; int mincap = system->mincap; double saferzone = system->saferzone; - total_hbonds = 0; + total_hbonds_big = 0; for (i = 0; i < system->n; ++i) if ((system->my_atoms[i].Hindex) >= 0) { - total_hbonds += system->my_atoms[i].num_hbonds; + total_hbonds_big += system->my_atoms[i].num_hbonds; } - total_hbonds = (int)(MAX(total_hbonds*saferzone, mincap*system->minhbonds)); + total_hbonds_big = (int)(MAX(total_hbonds_big*saferzone, mincap*system->minhbonds)); + + auto error = system->error_ptr; + if (total_hbonds_big > MAXSMALLINT) + error->one(FLERR,"Too many hydrogen bonds in pair reaxff"); + + total_hbonds = total_hbonds_big; Delete_List(hbonds); Make_List(system->Hcap, total_hbonds, TYP_HBOND, hbonds); @@ -190,17 +197,24 @@ namespace ReaxFF { reax_list *bonds, int *total_bonds, int *est_3body) { int i; + LAMMPS_NS::bigint total_bonds_big; int mincap = system->mincap; double safezone = system->safezone; - *total_bonds = 0; + total_bonds_big = 0; *est_3body = 0; for (i = 0; i < system->N; ++i) { *est_3body += SQR(system->my_atoms[i].num_bonds); - *total_bonds += system->my_atoms[i].num_bonds; + total_bonds_big += system->my_atoms[i].num_bonds; } - *total_bonds = (int)(MAX(*total_bonds * safezone, mincap*MIN_BONDS)); + total_bonds_big = (int)(MAX(total_bonds_big * safezone, mincap*MIN_BONDS)); + + auto error = system->error_ptr; + if (total_bonds_big > MAXSMALLINT) + error->one(FLERR,"Too many bonds in pair reaxff"); + + *total_bonds = total_bonds_big; if (system->omp_active) for (i = 0; i < bonds->num_intrs; ++i) From 6fd022695aa071dc4a6462b1e934f935b54e4aed Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Thu, 29 Aug 2024 14:23:49 -0600 Subject: [PATCH 497/499] Tweak error message --- src/KOKKOS/fix_qeq_reaxff_kokkos.cpp | 2 +- src/QEQ/fix_qeq.cpp | 2 +- src/REAXFF/fix_qeq_reaxff.cpp | 2 +- 3 files changed, 3 insertions(+), 3 deletions(-) diff --git a/src/KOKKOS/fix_qeq_reaxff_kokkos.cpp b/src/KOKKOS/fix_qeq_reaxff_kokkos.cpp index 7fe0285aec..6527ed9314 100644 --- a/src/KOKKOS/fix_qeq_reaxff_kokkos.cpp +++ b/src/KOKKOS/fix_qeq_reaxff_kokkos.cpp @@ -324,7 +324,7 @@ void FixQEqReaxFFKokkos::allocate_matrix() Kokkos::parallel_reduce(nn,neigh_functor,m_cap_big); } if (m_cap_big > MAXSMALLINT) - error->one(FLERR,"Number of neighbors too large in fix qeq/reaxff"); + error->one(FLERR,"Too many neighbors in fix qeq/reaxff"); m_cap = m_cap_big; // deallocate first to reduce memory overhead diff --git a/src/QEQ/fix_qeq.cpp b/src/QEQ/fix_qeq.cpp index 7f0ac6200e..e9238c6065 100644 --- a/src/QEQ/fix_qeq.cpp +++ b/src/QEQ/fix_qeq.cpp @@ -264,7 +264,7 @@ void FixQEq::allocate_matrix() } bigint m_cap_big = MAX((int)(m * safezone), mincap * MIN_NBRS); if (m_cap_big > MAXSMALLINT) - error->one(FLERR,"Number of neighbors too large in fix qeq/reaxff"); + error->one(FLERR,"Too many neighbors in fix qeq"); m_cap = m_cap_big; H.n = n_cap; diff --git a/src/REAXFF/fix_qeq_reaxff.cpp b/src/REAXFF/fix_qeq_reaxff.cpp index eaeb7f788c..29b1149773 100644 --- a/src/REAXFF/fix_qeq_reaxff.cpp +++ b/src/REAXFF/fix_qeq_reaxff.cpp @@ -363,7 +363,7 @@ void FixQEqReaxFF::allocate_matrix() } bigint m_cap_big = MAX((int)(m * safezone), mincap * REAX_MIN_NBRS); if (m_cap_big > MAXSMALLINT) - error->one(FLERR,"Number of neighbors too large in fix qeq/reaxff"); + error->one(FLERR,"Too many neighbors in fix qeq/reaxff"); m_cap = m_cap_big; H.n = n_cap; From 7a9f0cd60d5262665d92c546052485500f84f096 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Thu, 29 Aug 2024 14:40:50 -0600 Subject: [PATCH 498/499] Fix potential overflow in Kokkos neighbor counting --- src/KOKKOS/kokkos.cpp | 4 ++-- src/KOKKOS/kokkos.h | 2 +- 2 files changed, 3 insertions(+), 3 deletions(-) diff --git a/src/KOKKOS/kokkos.cpp b/src/KOKKOS/kokkos.cpp index f4ba967c9a..8019925c6f 100644 --- a/src/KOKKOS/kokkos.cpp +++ b/src/KOKKOS/kokkos.cpp @@ -638,10 +638,10 @@ void KokkosLMP::accelerator(int narg, char **arg) called by Finish ------------------------------------------------------------------------- */ -int KokkosLMP::neigh_count(int m) +bigint KokkosLMP::neigh_count(int m) { int inum = 0; - int nneigh = 0; + bigint nneigh = 0; ArrayTypes::t_int_1d h_ilist; ArrayTypes::t_int_1d h_numneigh; diff --git a/src/KOKKOS/kokkos.h b/src/KOKKOS/kokkos.h index 748aff7f83..419de62dec 100644 --- a/src/KOKKOS/kokkos.h +++ b/src/KOKKOS/kokkos.h @@ -64,7 +64,7 @@ class KokkosLMP : protected Pointers { static void initialize(const Kokkos::InitializationSettings&, Error *); static void finalize(); void accelerator(int, char **); - int neigh_count(int); + bigint neigh_count(int); template int need_dup(int qeq_flag = 0) From 4aca808da69757c0f7bc2bbb05191587a7f7465d Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Thu, 29 Aug 2024 17:40:38 -0600 Subject: [PATCH 499/499] Casts need to be bigint --- src/QEQ/fix_qeq.cpp | 2 +- src/REAXFF/fix_qeq_reaxff.cpp | 2 +- src/REAXFF/reaxff_allocate.cpp | 4 ++-- 3 files changed, 4 insertions(+), 4 deletions(-) diff --git a/src/QEQ/fix_qeq.cpp b/src/QEQ/fix_qeq.cpp index e9238c6065..52ab20c9e1 100644 --- a/src/QEQ/fix_qeq.cpp +++ b/src/QEQ/fix_qeq.cpp @@ -262,7 +262,7 @@ void FixQEq::allocate_matrix() i = ilist[ii]; m += numneigh[i]; } - bigint m_cap_big = MAX((int)(m * safezone), mincap * MIN_NBRS); + bigint m_cap_big = (bigint)MAX(m * safezone, mincap * MIN_NBRS); if (m_cap_big > MAXSMALLINT) error->one(FLERR,"Too many neighbors in fix qeq"); m_cap = m_cap_big; diff --git a/src/REAXFF/fix_qeq_reaxff.cpp b/src/REAXFF/fix_qeq_reaxff.cpp index 29b1149773..adaf5be031 100644 --- a/src/REAXFF/fix_qeq_reaxff.cpp +++ b/src/REAXFF/fix_qeq_reaxff.cpp @@ -361,7 +361,7 @@ void FixQEqReaxFF::allocate_matrix() i = ilist[ii]; m += numneigh[i]; } - bigint m_cap_big = MAX((int)(m * safezone), mincap * REAX_MIN_NBRS); + bigint m_cap_big = (bigint)MAX(m * safezone, mincap * REAX_MIN_NBRS); if (m_cap_big > MAXSMALLINT) error->one(FLERR,"Too many neighbors in fix qeq/reaxff"); m_cap = m_cap_big; diff --git a/src/REAXFF/reaxff_allocate.cpp b/src/REAXFF/reaxff_allocate.cpp index 04940064f0..9e125bea05 100644 --- a/src/REAXFF/reaxff_allocate.cpp +++ b/src/REAXFF/reaxff_allocate.cpp @@ -179,7 +179,7 @@ namespace ReaxFF { if ((system->my_atoms[i].Hindex) >= 0) { total_hbonds_big += system->my_atoms[i].num_hbonds; } - total_hbonds_big = (int)(MAX(total_hbonds_big*saferzone, mincap*system->minhbonds)); + total_hbonds_big = (LAMMPS_NS::bigint)(MAX(total_hbonds_big*saferzone, mincap*system->minhbonds)); auto error = system->error_ptr; if (total_hbonds_big > MAXSMALLINT) @@ -208,7 +208,7 @@ namespace ReaxFF { *est_3body += SQR(system->my_atoms[i].num_bonds); total_bonds_big += system->my_atoms[i].num_bonds; } - total_bonds_big = (int)(MAX(total_bonds_big * safezone, mincap*MIN_BONDS)); + total_bonds_big = (LAMMPS_NS::bigint)(MAX(total_bonds_big * safezone, mincap*MIN_BONDS)); auto error = system->error_ptr; if (total_bonds_big > MAXSMALLINT)

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z6M>cVoC^dL1^Bf8`Mhx)lJ%q>x`q#Knf<#uiQlpAUBK7SIqy~c?-?vcoLh-^B Date: Wed, 21 Aug 2024 10:28:24 -0600 Subject: [PATCH 418/499] 2 bug fixes --- examples/grid/in.sph | 1 - src/fix_ave_grid.cpp | 59 +++++++++++++++++++++++++++++++------------- src/grid2d.cpp | 42 ++++++++++++++++--------------- src/grid2d.h | 3 +++ src/grid3d.cpp | 28 ++++++++++++++------- src/grid3d.h | 3 +++ 6 files changed, 89 insertions(+), 47 deletions(-) diff --git a/examples/grid/in.sph b/examples/grid/in.sph index 172b5be7d6..373aa50139 100644 --- a/examples/grid/in.sph +++ b/examples/grid/in.sph @@ -109,4 +109,3 @@ variable skin equal 0.3*${h} neighbor ${skin} bin run 6000 - diff --git a/src/fix_ave_grid.cpp b/src/fix_ave_grid.cpp index 16beed1123..53092900b3 100644 --- a/src/fix_ave_grid.cpp +++ b/src/fix_ave_grid.cpp @@ -684,11 +684,13 @@ void FixAveGrid::atom2grid() double ***vec3d = grid_sample->vec3d; double ****array3d = grid_sample->array3d; + // scan my owned atoms before tallying to bins // bin[i][dim] = indices of bin each atom is in + // count[][] or count[][][] = count of atoms contributing to each bin + // error check if any atom is out of bounds for my local+ghost grid cells // skip atom if group mask does not match - // check if any atom is out of bounds for my local grid - // for nonperiodic dim, remap atom to first/last bin if out of bounds - // count atoms contributing to each bin + // skip atom if out of bounds for a nonperiodic dim and discardflag = DISCARD + // if out of bounds for a nonperiodic dim and discardflag = KEEP, remap atom to first/last bin double *boxlo,*prd; int *periodicity = domain->periodicity; @@ -719,6 +721,7 @@ void FixAveGrid::atom2grid() if (triclinic) domain->x2lamda(nlocal); + // set to 1 int flag = 0; if (dimension == 2) { @@ -782,32 +785,54 @@ void FixAveGrid::atom2grid() iz = static_cast ((x[i][2]-boxlo[2])*dzinv + OFFSET) - OFFSET; if (ix < nxlo_out || ix > nxhi_out) { - if (periodicity[0]) flag = 1; - else if (discardflag == KEEP) { + if (periodicity[0]) { + flag = 1; + continue; + } else if (discardflag == KEEP) { if (ix < nxlo_out && nxlo_out == 0) ix = 0; else if (ix > nxhi_out && nxhi_out == nxgrid-1) ix = nxgrid-1; - else flag = 1; - } else skip[i] = 1; + else { + flag = 1; + continue; + } + } else { + skip[i] = 1; + continue; + } } if (iy < nylo_out || iy > nyhi_out) { - if (periodicity[1]) flag = 1; - else if (discardflag == KEEP) { + if (periodicity[1]) { + flag = 1; + continue; + } else if (discardflag == KEEP) { if (iy < nylo_out && nylo_out == 0) iy = 0; else if (iy > nyhi_out && nyhi_out == nygrid-1) iy = nygrid-1; - else flag = 1; - } else skip[i] = 1; - continue; + else { + flag = 1; + continue; + } + } else { + skip[i] = 1; + continue; + } } if (iz < nzlo_out || iz > nzhi_out) { - if (periodicity[2]) flag = 1; - else if (discardflag == KEEP) { + if (periodicity[2]) { + flag = 1; + continue; + } else if (discardflag == KEEP) { if (iz < nzlo_out && nzlo_out == 0) iz = 0; else if (iz > nzhi_out && nzhi_out == nzgrid-1) iz = nzgrid-1; - else flag = 1; - } else skip[i] = 1; - continue; + else { + flag = 1; + continue; + } + } else { + skip[i] = 1; + continue; + } } skip[i] = 0; diff --git a/src/grid2d.cpp b/src/grid2d.cpp index 4bac76d162..3b10bf036e 100644 --- a/src/grid2d.cpp +++ b/src/grid2d.cpp @@ -71,6 +71,11 @@ Grid2d::Grid2d(LAMMPS *lmp, MPI_Comm gcomm, int gnx, int gny) : shift_atom_lo = shift_atom_hi = 0.0; yextra = 0; yfactor = 1.0; + + // layout_grid = how this grid instance is distributed across procs + // depends on comm->layout at time this Grid2d instance is created + + layout_grid = comm->layout; } /* ---------------------------------------------------------------------- @@ -112,6 +117,11 @@ Grid2d::Grid2d(LAMMPS *lmp, MPI_Comm gcomm, int gnx, int gny, int ixlo, int ixhi outylo = oylo; outyhi = oyhi; + // layout_grid = how this grid instance is distributed across procs + // depends on comm->layout at time this Grid2d instance is created + + layout_grid = comm->layout; + // additional intialization // other constructor invokes this from setup_grid() @@ -338,7 +348,7 @@ void Grid2d::setup_grid(int &ixlo, int &ixhi, int &iylo, int &iyhi, int &oxlo, i double fraclo, frachi; - if (comm->layout != Comm::LAYOUT_TILED) { + if (layout_grid != Comm::LAYOUT_TILED) { fraclo = comm->xsplit[comm->myloc[0]]; frachi = comm->xsplit[comm->myloc[0] + 1]; partition_grid(nx, fraclo, frachi, shift_grid, 0, inxlo, inxhi); @@ -417,8 +427,8 @@ void Grid2d::initialize() recv_remap = nullptr; // store info about Comm decomposition needed for remap operation - // two Grid instances will exist for duration of remap - // each must know Comm decomp at time Grid instance was created + // two Grid instances will exist for duration of remap + // new Grid instance will then replace old one extract_comm_info(); } @@ -523,7 +533,7 @@ void Grid2d::ghost_grid() // also ensure no other procs use ghost cells beyond +y limit if (yextra) { - if (comm->layout != Comm::LAYOUT_TILED) { + if (layout_grid != Comm::LAYOUT_TILED) { if (comm->myloc[1] == comm->procgrid[1]-1) inyhi = outyhi = ny - 1; } else { if (comm->mysplit[1][1] == 1.0) inyhi = outyhi = ny - 1; @@ -560,7 +570,7 @@ void Grid2d::extract_comm_info() // xyz split = copy of 1d vectors in Comm // grid2proc = copy of 3d array in Comm - if (comm->layout != Comm::LAYOUT_TILED) { + if (layout_grid != Comm::LAYOUT_TILED) { procxlo = comm->procneigh[0][0]; procxhi = comm->procneigh[0][1]; procylo = comm->procneigh[1][0]; @@ -584,7 +594,7 @@ void Grid2d::extract_comm_info() // RCBinfo.cut = this proc's inlo in that dim // Allgather creates the tree of dims and cuts - if (comm->layout == Comm::LAYOUT_TILED) { + if (layout_grid == Comm::LAYOUT_TILED) { rcbinfo = (RCBinfo *) memory->smalloc(nprocs*sizeof(RCBinfo),"grid3d:rcbinfo"); RCBinfo rcbone; @@ -593,9 +603,6 @@ void Grid2d::extract_comm_info() else if (rcbone.dim == 1) rcbone.cut = inylo; MPI_Allgather(&rcbone,sizeof(RCBinfo),MPI_CHAR, rcbinfo,sizeof(RCBinfo),MPI_CHAR,gridcomm); - printf("G2D ExtractCommInfo: 0 dim/cut: %d %d, 1 dim/cut: %d %d\n", - rcbinfo[0].dim,rcbinfo[0].cut, - rcbinfo[1].dim,rcbinfo[1].cut); } } @@ -617,7 +624,7 @@ void Grid2d::extract_comm_info() void Grid2d::setup_comm(int &nbuf1, int &nbuf2) { - if (comm->layout != Comm::LAYOUT_TILED) setup_comm_brick(nbuf1,nbuf2); + if (layout_grid != Comm::LAYOUT_TILED) setup_comm_brick(nbuf1,nbuf2); else setup_comm_tiled(nbuf1,nbuf2); } @@ -1041,7 +1048,7 @@ void Grid2d::setup_comm_tiled(int &nbuf1, int &nbuf2) int Grid2d::ghost_adjacent() { - if (comm->layout != Comm::LAYOUT_TILED) return ghost_adjacent_brick(); + if (layout_grid != Comm::LAYOUT_TILED) return ghost_adjacent_brick(); return ghost_adjacent_tiled(); } @@ -1087,7 +1094,7 @@ int Grid2d::ghost_adjacent_tiled() void Grid2d::forward_comm(int caller, void *ptr, int which, int nper, int nbyte, void *buf1, void *buf2, MPI_Datatype datatype) { - if (comm->layout != Comm::LAYOUT_TILED) { + if (layout_grid != Comm::LAYOUT_TILED) { if (caller == KSPACE) forward_comm_brick((KSpace *) ptr,which,nper,nbyte, buf1,buf2,datatype); @@ -1192,7 +1199,7 @@ forward_comm_tiled(T *ptr, int which, int nper, int nbyte, void Grid2d::reverse_comm(int caller, void *ptr, int which, int nper, int nbyte, void *buf1, void *buf2, MPI_Datatype datatype) { - if (comm->layout != Comm::LAYOUT_TILED) { + if (layout_grid != Comm::LAYOUT_TILED) { if (caller == KSPACE) reverse_comm_brick((KSpace *) ptr,which,nper,nbyte, buf1,buf2,datatype); @@ -1652,7 +1659,7 @@ int Grid2d::compute_overlap(int ghostflag, int *box, int *pbc, Overlap *&overlap // test obox against appropriate layout - if (comm->layout != Comm::LAYOUT_TILED) { + if (layout_grid != Comm::LAYOUT_TILED) { // find comm->procgrid indices in each dim for box bounds @@ -1803,7 +1810,6 @@ void Grid2d::box_drop_grid(int *box, int proclower, int procupper, if (proclower == procupper) { plist[np++] = proclower; - printf(" proc %d plist np %d plist %d\n",comm->me,np,plist[np-1]); return; } @@ -1815,13 +1821,9 @@ void Grid2d::box_drop_grid(int *box, int proclower, int procupper, // dim = 0,1,2 dimension of cut int procmid = proclower + (procupper - proclower) / 2 + 1; - - printf("G2D BoxDropGrid: proc %d proc lum: %d %d %d np %d\n",comm->me,proclower,procupper,procmid,np); - //printf(" dim %d cut %d\n",rcbinfo[procmid].dim,rcbinfo[procmid].cut); - int dim = rcbinfo[procmid].dim; int cut = rcbinfo[procmid].cut; - + if (box[2*dim] < cut) box_drop_grid(box,proclower,procmid-1,np,plist); if (box[2*dim+1] >= cut) box_drop_grid(box,procmid,procupper,np,plist); } diff --git a/src/grid2d.h b/src/grid2d.h index 8316f840be..9b8b3bb379 100644 --- a/src/grid2d.h +++ b/src/grid2d.h @@ -57,6 +57,9 @@ class Grid2d : protected Pointers { int me, nprocs; MPI_Comm gridcomm; // communicator for this class // usually world, but MSM calls with subset + int layout_grid; // how this grid instance is distributed across procs + // uses enum options for comm->layout + // load balancing can create a new Grid with new layout_grid // inputs from caller via constructor diff --git a/src/grid3d.cpp b/src/grid3d.cpp index f11e5d0513..e3f50a7b62 100644 --- a/src/grid3d.cpp +++ b/src/grid3d.cpp @@ -74,6 +74,11 @@ Grid3d::Grid3d(LAMMPS *lmp, MPI_Comm gcomm, int gnx, int gny, int gnz) : shift_atom_lo = shift_atom_hi = 0.0; zextra = 0; zfactor = 1.0; + + // layout_grid = how this grid instance is distributed across procs + // depends on comm->layout at time this Grid3d instance is created + + layout_grid = comm->layout; } /* ---------------------------------------------------------------------- @@ -122,6 +127,11 @@ Grid3d::Grid3d(LAMMPS *lmp, MPI_Comm gcomm, int gnx, int gny, int gnz, outzlo = ozlo; outzhi = ozhi; + // layout_grid = how this grid instance is distributed across procs + // depends on comm->layout at time this Grid3d instance is created + + layout_grid = comm->layout; + // additional intialization // other constructor invokes this from setup_grid() @@ -375,7 +385,7 @@ void Grid3d::setup_grid(int &ixlo, int &ixhi, int &iylo, int &iyhi, double fraclo,frachi; - if (comm->layout != Comm::LAYOUT_TILED) { + if (layout_grid != Comm::LAYOUT_TILED) { fraclo = comm->xsplit[comm->myloc[0]]; frachi = comm->xsplit[comm->myloc[0]+1]; partition_grid(nx,fraclo,frachi,shift_grid,0,inxlo,inxhi); @@ -579,7 +589,7 @@ void Grid3d::ghost_grid() // also ensure no other procs use ghost cells beyond +z limit if (zextra) { - if (comm->layout != Comm::LAYOUT_TILED) { + if (layout_grid != Comm::LAYOUT_TILED) { if (comm->myloc[2] == comm->procgrid[2]-1) inzhi = outzhi = nz - 1; } else { if (comm->mysplit[2][1] == 1.0) inzhi = outzhi = nz - 1; @@ -621,7 +631,7 @@ void Grid3d::extract_comm_info() // xyz split = copy of 1d vectors in Comm // grid2proc = copy of 3d array in Comm - if (comm->layout != Comm::LAYOUT_TILED) { + if (layout_grid != Comm::LAYOUT_TILED) { procxlo = comm->procneigh[0][0]; procxhi = comm->procneigh[0][1]; procylo = comm->procneigh[1][0]; @@ -649,7 +659,7 @@ void Grid3d::extract_comm_info() // RCBinfo.cut = this proc's inlo in that dim // Allgather creates the tree of dims and cuts - if (comm->layout == Comm::LAYOUT_TILED) { + if (layout_grid == Comm::LAYOUT_TILED) { rcbinfo = (RCBinfo *) memory->smalloc(nprocs*sizeof(RCBinfo),"grid3d:rcbinfo"); RCBinfo rcbone; @@ -680,7 +690,7 @@ void Grid3d::extract_comm_info() void Grid3d::setup_comm(int &nbuf1, int &nbuf2) { - if (comm->layout != Comm::LAYOUT_TILED) setup_comm_brick(nbuf1,nbuf2); + if (layout_grid != Comm::LAYOUT_TILED) setup_comm_brick(nbuf1,nbuf2); else setup_comm_tiled(nbuf1,nbuf2); } @@ -1207,7 +1217,7 @@ void Grid3d::setup_comm_tiled(int &nbuf1, int &nbuf2) int Grid3d::ghost_adjacent() { - if (comm->layout != Comm::LAYOUT_TILED) return ghost_adjacent_brick(); + if (layout_grid != Comm::LAYOUT_TILED) return ghost_adjacent_brick(); return ghost_adjacent_tiled(); } @@ -1255,7 +1265,7 @@ int Grid3d::ghost_adjacent_tiled() void Grid3d::forward_comm(int caller, void *ptr, int which, int nper, int nbyte, void *buf1, void *buf2, MPI_Datatype datatype) { - if (comm->layout != Comm::LAYOUT_TILED) { + if (layout_grid != Comm::LAYOUT_TILED) { if (caller == KSPACE) forward_comm_brick((KSpace *) ptr,which,nper,nbyte, buf1,buf2,datatype); @@ -1360,7 +1370,7 @@ forward_comm_tiled(T *ptr, int which, int nper, int nbyte, void Grid3d::reverse_comm(int caller, void *ptr, int which, int nper, int nbyte, void *buf1, void *buf2, MPI_Datatype datatype) { - if (comm->layout != Comm::LAYOUT_TILED) { + if (layout_grid != Comm::LAYOUT_TILED) { if (caller == KSPACE) reverse_comm_brick((KSpace *) ptr,which,nper,nbyte, buf1,buf2,datatype); @@ -1825,7 +1835,7 @@ int Grid3d::compute_overlap(int ghostflag, int *box, int *pbc, Overlap *&overlap return noverlap_list; } - if (comm->layout != Comm::LAYOUT_TILED) { + if (layout_grid != Comm::LAYOUT_TILED) { // find comm->procgrid indices in each dim for box bounds diff --git a/src/grid3d.h b/src/grid3d.h index 6a15c2c942..8a15b83d1f 100644 --- a/src/grid3d.h +++ b/src/grid3d.h @@ -59,6 +59,9 @@ class Grid3d : protected Pointers { int me, nprocs; MPI_Comm gridcomm; // communicator for this class // usually world, but MSM calls with subset + int layout_grid; // how this grid instance is distributed across procs + // uses enum options for comm->layout + // load balancing can create a new Grid with new layout_grid // input from caller From 7de2073e8ebd7d7c83fa54d558f5eb925f87b111 Mon Sep 17 00:00:00 2001 From: Steve Plimpton Date: Wed, 21 Aug 2024 12:46:45 -0600 Subject: [PATCH 419/499] better explanations of vector outputs for compute temp commands --- doc/src/compute_temp.rst | 33 ++++++++------- doc/src/compute_temp_asphere.rst | 25 ++++++++--- doc/src/compute_temp_body.rst | 29 +++++++------ doc/src/compute_temp_chunk.rst | 28 +++++++------ doc/src/compute_temp_com.rst | 31 ++++++++------ doc/src/compute_temp_cs.rst | 51 ++++++++++++----------- doc/src/compute_temp_deform.rst | 30 ++++++++------ doc/src/compute_temp_deform_eff.rst | 33 ++++++++------- doc/src/compute_temp_partial.rst | 28 +++++++------ doc/src/compute_temp_profile.rst | 64 +++++++++++++++++------------ doc/src/compute_temp_ramp.rst | 36 +++++++++------- doc/src/compute_temp_region.rst | 44 +++++++++++--------- doc/src/compute_temp_region_eff.rst | 29 ++++++------- doc/src/compute_temp_rotate.rst | 30 ++++++++------ doc/src/compute_temp_sphere.rst | 24 ++++++++--- doc/src/compute_viscosity_cos.rst | 37 +++++++++-------- 16 files changed, 322 insertions(+), 230 deletions(-) diff --git a/doc/src/compute_temp.rst b/doc/src/compute_temp.rst index e081280496..4c7a46b822 100644 --- a/doc/src/compute_temp.rst +++ b/doc/src/compute_temp.rst @@ -48,14 +48,18 @@ the group, :math:`N_\mathrm{fix DOFs}` is the number of degrees of freedom removed by fix commands (see below), :math:`k_B` is the Boltzmann constant, and :math:`T` is the resulting computed temperature. -A kinetic energy tensor, stored as a six-element vector, is also -calculated by this compute for use in the computation of a pressure -tensor. The formula for the components of the tensor is the same as the -above expression for :math:`E_\mathrm{kin}`, except that :math:`v_i^2` is -replaced by :math:`v_{i,x} v_{i,y}` for the :math:`xy` component, and so on. -The six components of the vector are ordered :math:`xx`, :math:`yy`, -:math:`zz`, :math:`xy`, :math:`xz`, :math:`yz`. - +A symmetric tensor, stored as a six-element vector, is also calculated +by this compute for use in the computation of a pressure tensor by the +:doc:`compute pressue ` command. The formula for +the components of the tensor is the same as the above expression for +:math:`E_\mathrm{kin}`, except that the 1/2 factor is NOT included and +the :math:`v_i^2` is replaced by :math:`v_{i,x} v_{i,y}` for the +:math:`xy` component, and so on. Note that because it lacks the 1/2 +factor, these tensor components are twice those of the traditional +kinetic energy tensor. The six components of the vector are ordered +:math:`xx`, :math:`yy`, :math:`zz`, :math:`xy`, :math:`xz`, +:math:`yz`. + The number of atoms contributing to the temperature is assumed to be constant for the duration of the run; use the *dynamic* option of the :doc:`compute_modify ` command if this is not the case. @@ -94,16 +98,17 @@ Output info """"""""""" This compute calculates a global scalar (the temperature) and a global -vector of length six (KE tensor), which can be accessed by indices -1--6. These values can be used by any command that uses global scalar -or vector values from a compute as input. See the :doc:`Howto output -` page for an overview of LAMMPS output options. +vector of length six (symmetric tensor), which can be accessed by +indices 1--6. These values can be used by any command that uses +global scalar or vector values from a compute as input. See the +:doc:`Howto output ` page for an overview of LAMMPS +output options. The scalar value calculated by this compute is "intensive". The vector values are "extensive". -The scalar value will be in temperature :doc:`units `. The -vector values will be in energy :doc:`units `. +The scalar value is in temperature :doc:`units `. The vector +values are in energy :doc:`units `. Restrictions """""""""""" diff --git a/doc/src/compute_temp_asphere.rst b/doc/src/compute_temp_asphere.rst index 5741db76aa..c9b1e51532 100644 --- a/doc/src/compute_temp_asphere.rst +++ b/doc/src/compute_temp_asphere.rst @@ -90,6 +90,19 @@ for the :math:`xy` component, and the appropriate elements of the moment of inertia tensor are used. The six components of the vector are ordered :math:`xx`, :math:`yy`, :math:`zz`, :math:`xy`, :math:`xz`, :math:`yz`. +A symmetric tensor, stored as a six-element vector, is also calculated +by this compute for use in the computation of a pressure tensor by the +:doc:`compute pressue ` command. The formula for +the components of the tensor is the same as the above expression for +:math:`E_\mathrm{kin}`, except that the 1/2 factor is NOT included and +the :math:`v_i^2` and :math:`\omega^2` are replaced by :math:`v_x v_y` +and :math:`\omega_x \omega_y` for the :math:`xy` component, and so on. +And the appropriate elements of the moment of inertia tensor are used. +Note that because it lacks the 1/2 factor, these tensor components are +twice those of the traditional kinetic energy tensor. The six +components of the vector are ordered :math:`xx`, :math:`yy`, +:math:`zz`, :math:`xy`, :math:`xz`, :math:`yz`. + The number of atoms contributing to the temperature is assumed to be constant for the duration of the run; use the *dynamic/dof* option of the :doc:`compute_modify ` command if this is not the @@ -131,17 +144,17 @@ Output info """"""""""" This compute calculates a global scalar (the temperature) and a global -vector of length 6 (KE tensor), which can be accessed by indices 1--6. -These values can be used by any command that uses global scalar or -vector values from a compute as input. -See the :doc:`Howto output ` page for an overview of LAMMPS +vector of length 6 (symmertic tensor), which can be accessed by +indices 1--6. These values can be used by any command that uses +global scalar or vector values from a compute as input. See the +:doc:`Howto output ` page for an overview of LAMMPS output options. The scalar value calculated by this compute is "intensive". The vector values are "extensive". -The scalar value will be in temperature :doc:`units `. The -vector values will be in energy :doc:`units `. +The scalar value is in temperature :doc:`units `. The vector +values are in energy :doc:`units `. Restrictions """""""""""" diff --git a/doc/src/compute_temp_body.rst b/doc/src/compute_temp_body.rst index f29ca5c39b..ef536c1af7 100644 --- a/doc/src/compute_temp_body.rst +++ b/doc/src/compute_temp_body.rst @@ -62,12 +62,17 @@ kinetic energy is computed as :math:`\frac12 I \omega^2`, where :math:`I` is the moment of inertia tensor for the aspherical particle and :math:`\omega` is its angular velocity, which is computed from its angular momentum. -A kinetic energy tensor, stored as a 6-element vector, is also calculated by -this compute. The formula for the components of the tensor is the same as the -above formula, except that :math:`v^2` and :math:`\omega^2` are -replaced by :math:`v_x v_y` and :math:`\omega_x \omega_y` for the -math:`xy` component, and the appropriate elements of the inertia tensor are -used. The six components of the vector are ordered :math:`xx`, :math:`yy`, +A symmetric tensor, stored as a six-element vector, is also calculated +by this compute for use in the computation of a pressure tensor by the +:doc:`compute pressue ` command. The formula for +the components of the tensor is the same as the above expression for +:math:`E_\mathrm{kin}`, except that the 1/2 factor is NOT included and +the :math:`v_i^2` and :math:`\omega^2` are replaced by :math:`v_x v_y` +and :math:`\omega_x \omega_y` for the :math:`xy` component, and so on. +And the appropriate elements of the moment of inertia tensor are used. +Note that because it lacks the 1/2 factor, these tensor components are +twice those of the traditional kinetic energy tensor. The six +components of the vector are ordered :math:`xx`, :math:`yy`, :math:`zz`, :math:`xy`, :math:`xz`, :math:`yz`. The number of atoms contributing to the temperature is assumed to be @@ -111,17 +116,17 @@ Output info """"""""""" This compute calculates a global scalar (the temperature) and a global -vector of length 6 (KE tensor), which can be accessed by indices 1--6. -These values can be used by any command that uses global scalar or -vector values from a compute as input. -See the :doc:`Howto output ` page for an overview of LAMMPS +vector of length 6 (symmetric tensor), which can be accessed by +indices 1--6. These values can be used by any command that uses +global scalar or vector values from a compute as input. See the +:doc:`Howto output ` page for an overview of LAMMPS output options. The scalar value calculated by this compute is "intensive". The vector values are "extensive". -The scalar value will be in temperature :doc:`units `. -The vector values will be in energy :doc:`units `. +The scalar value is in temperature :doc:`units `. The vector +values are in energy :doc:`units `. Restrictions """""""""""" diff --git a/doc/src/compute_temp_chunk.rst b/doc/src/compute_temp_chunk.rst index c92b4e36e9..33eab04343 100644 --- a/doc/src/compute_temp_chunk.rst +++ b/doc/src/compute_temp_chunk.rst @@ -85,12 +85,14 @@ By default, *adof* = 2 or 3 = dimensionality of system, as set via the :doc:`dimension ` command, and *cdof* = 0.0. This gives the usual formula for temperature. -A kinetic energy tensor, stored as a six-element vector, is also -calculated by this compute for use in the computation of a pressure -tensor. The formula for the components of the tensor is the same as -the above formula, except that :math:`v^2` is replaced by -:math:`v_x v_y` for the :math:`xy` component, and so on. -The six components of the vector are ordered :math:`xx`, :math:`yy`, +A symmetric tensor, stored as a six-element vector, is also calculated +by this compute. The formula for the components of the tensor is the +same as the above expression for :math:`E_\mathrm{kin}`, except that +the 1/2 factor is NOT included and the :math:`v_i^2` is replaced by +:math:`v_{i,x} v_{i,y}` for the :math:`xy` component, and so on. Note +that because it lacks the 1/2 factor, these tensor components are +twice those of the traditional kinetic energy tensor. The six +components of the vector are ordered :math:`xx`, :math:`yy`, :math:`zz`, :math:`xy`, :math:`xz`, :math:`yz`. Note that the number of atoms contributing to the temperature is @@ -227,10 +229,10 @@ Output info """"""""""" This compute calculates a global scalar (the temperature) and a global -vector of length 6 (KE tensor), which can be accessed by indices 1--6. -These values can be used by any command that uses global scalar or -vector values from a compute as input. -See the :doc:`Howto output ` page for an overview of LAMMPS +vector of length 6 (symmetric tensor), which can be accessed by +indices 1--6. These values can be used by any command that uses +global scalar or vector values from a compute as input. See the +:doc:`Howto output ` page for an overview of LAMMPS output options. This compute also optionally calculates a global array, if one or more @@ -245,9 +247,9 @@ page for an overview of LAMMPS output options. The scalar value calculated by this compute is "intensive". The vector values are "extensive". The array values are "intensive". -The scalar value will be in temperature :doc:`units `. The -vector values will be in energy :doc:`units `. The array values -will be in temperature :doc:`units ` for the *temp* value, and in +The scalar value is in temperature :doc:`units `. The vector +values are in energy :doc:`units `. The array values will be +in temperature :doc:`units ` for the *temp* value, and in energy :doc:`units ` for the *kecom* and *internal* values. Restrictions diff --git a/doc/src/compute_temp_com.rst b/doc/src/compute_temp_com.rst index d54fa7dfa6..e94c911dfa 100644 --- a/doc/src/compute_temp_com.rst +++ b/doc/src/compute_temp_com.rst @@ -44,12 +44,17 @@ where KE is the total kinetic energy of the group of atoms (sum of simulation, :math:`N` is number of atoms in the group, :math:`k_B` is the Boltzmann constant, and :math:`T` is the absolute temperature. -A kinetic energy tensor, stored as a six-element vector, is also -calculated by this compute for use in the computation of a pressure -tensor. The formula for the components of the tensor is the same as -the above formula, except that :math:`v^2` is replaced by :math:`v_x v_y` -for the :math:`xy` component, and so on. The six components of the vector are -ordered :math:`xx`, :math:`yy`, :math:`zz`, :math:`xy`, :math:`xz`, :math:`yz`. +A symmetric tensor, stored as a six-element vector, is also calculated +by this compute for use in the computation of a pressure tensor by the +:doc:`compute pressue ` command. The formula for +the components of the tensor is the same as the above expression for +:math:`E_\mathrm{kin}`, except that the 1/2 factor is NOT included and +the :math:`v_i^2` is replaced by :math:`v_{i,x} v_{i,y}` for the +:math:`xy` component, and so on. Note that because it lacks the 1/2 +factor, these tensor components are twice those of the traditional +kinetic energy tensor. The six components of the vector are ordered +:math:`xx`, :math:`yy`, :math:`zz`, :math:`xy`, :math:`xz`, +:math:`yz`. The number of atoms contributing to the temperature is assumed to be constant for the duration of the run; use the *dynamic* option of the @@ -81,17 +86,17 @@ Output info """"""""""" This compute calculates a global scalar (the temperature) and a global -vector of length 6 (KE tensor), which can be accessed by indices 1--6. -These values can be used by any command that uses global scalar or -vector values from a compute as input. See the -:doc:`Howto output ` page for an overview of LAMMPS output -options. +vector of length 6 (symmetric tensor), which can be accessed by +indices 1--6. These values can be used by any command that uses +global scalar or vector values from a compute as input. See the +:doc:`Howto output ` page for an overview of LAMMPS +output options. The scalar value calculated by this compute is "intensive". The vector values are "extensive". -The scalar value will be in temperature :doc:`units `. -The vector values will be in energy :doc:`units `. +The scalar value is in temperature :doc:`units `. The vector +values is in energy :doc:`units `. Restrictions """""""""""" diff --git a/doc/src/compute_temp_cs.rst b/doc/src/compute_temp_cs.rst index a33fbf7ffb..0620fea9b7 100644 --- a/doc/src/compute_temp_cs.rst +++ b/doc/src/compute_temp_cs.rst @@ -67,26 +67,31 @@ the velocity of each core or shell atom used in the KE calculation is the velocity of the center-of-mass (COM) of the core/shell pair the atom is part of. -A kinetic energy tensor, stored as a six-element vector, is also calculated by -this compute for use in the computation of a pressure tensor. The formula for -the components of the tensor is the same as the above formula, except that -:math:`v^2` is replaced by :math:`v_x v_y` for the :math:`xy` component, and so -on. The six components of the vector are ordered :math:`xx`, :math:`yy`, -:math:`zz`, :math:`xy`, :math:`xz`, :math:`yz`. In contrast to the temperature, -the velocity of each core or shell atom is taken individually. +A symmetric tensor, stored as a six-element vector, is also calculated +by this compute for use in the computation of a pressure tensor by the +:doc:`compute pressue ` command. The formula for +the components of the tensor is the same as the above expression for +:math:`E_\mathrm{kin}`, except that the 1/2 factor is NOT included and +the :math:`v_i^2` is replaced by :math:`v_{i,x} v_{i,y}` for the +:math:`xy` component, and so on. Note that because it lacks the 1/2 +factor, these tensor components are twice those of the traditional +kinetic energy tensor. The six components of the vector are ordered +:math:`xx`, :math:`yy`, :math:`zz`, :math:`xy`, :math:`xz`, +:math:`yz`. The change this fix makes to core/shell atom velocities is essentially -computing the temperature after a "bias" has been removed from the velocity of -the atoms. This "bias" is the velocity of the atom relative to the -center-of-mass velocity of the core/shell pair. If this compute is used with a -fix command that performs thermostatting then this bias will be subtracted from -each atom, thermostatting of the remaining center-of-mass velocity will be -performed, and the bias will be added back in. This means the thermostatting -will effectively be performed on the core/shell pairs, instead of on the -individual core and shell atoms. Thermostatting fixes that work in this way -include :doc:`fix nvt `, :doc:`fix temp/rescale `, -:doc:`fix temp/berendsen `, and -:doc:`fix langevin `. +computing the temperature after a "bias" has been removed from the +velocity of the atoms. This "bias" is the velocity of the atom +relative to the center-of-mass velocity of the core/shell pair. If +this compute is used with a fix command that performs thermostatting +then this bias will be subtracted from each atom, thermostatting of +the remaining center-of-mass velocity will be performed, and the bias +will be added back in. This means the thermostatting will effectively +be performed on the core/shell pairs, instead of on the individual +core and shell atoms. Thermostatting fixes that work in this way +include :doc:`fix nvt `, :doc:`fix temp/rescale +`, :doc:`fix temp/berendsen `, +and :doc:`fix langevin `. The internal energy of core/shell pairs can be calculated by the :doc:`compute temp/chunk ` command, if chunks are defined @@ -97,15 +102,15 @@ Output info """"""""""" This compute calculates a global scalar (the temperature) and a global -vector of length 6 (KE tensor), which can be accessed by indices 1--6. -These values can be used by any command that uses global scalar or -vector values from a compute as input. +vector of length 6 (symmertric tensor), which can be accessed by +indices 1--6. These values can be used by any command that uses +global scalar or vector values from a compute as input. The scalar value calculated by this compute is "intensive". The vector values are "extensive". -The scalar value will be in temperature :doc:`units `. The -vector values will be in energy :doc:`units `. +The scalar value is in temperature :doc:`units `. The vector +values are in energy :doc:`units `. Restrictions """""""""""" diff --git a/doc/src/compute_temp_deform.rst b/doc/src/compute_temp_deform.rst index adf76564a8..1c8c2da096 100644 --- a/doc/src/compute_temp_deform.rst +++ b/doc/src/compute_temp_deform.rst @@ -73,12 +73,16 @@ simulation, :math:`N` is the number of atoms in the group, :math:`k_B` is the Boltzmann constant, and :math:`T` is the temperature. Note that :math:`v` in the kinetic energy formula is the atom's velocity. -A kinetic energy tensor, stored as a six-element vector, is also -calculated by this compute for use in the computation of a pressure -tensor. The formula for the components of the tensor is the same as -the above formula, except that :math:`v^2` is replaced by :math:`v_x v_y` for -the :math:`xy` component, and so on. The six components of the vector are -ordered :math:`xx`, :math:`yy`, :math:`zz`, :math:`xy`, :math:`xz`, +A symmetric tensor, stored as a six-element vector, is also calculated +by this compute for use in the computation of a pressure tensor by the +:doc:`compute pressue ` command. The formula for +the components of the tensor is the same as the above expression for +:math:`E_\mathrm{kin}`, except that the 1/2 factor is NOT included and +the :math:`v_i^2` is replaced by :math:`v_{i,x} v_{i,y}` for the +:math:`xy` component, and so on. Note that because it lacks the 1/2 +factor, these tensor components are twice those of the traditional +kinetic energy tensor. The six components of the vector are ordered +:math:`xx`, :math:`yy`, :math:`zz`, :math:`xy`, :math:`xz`, :math:`yz`. The number of atoms contributing to the temperature is assumed to be @@ -128,17 +132,17 @@ Output info """"""""""" This compute calculates a global scalar (the temperature) and a global -vector of length 6 (KE tensor), which can be accessed by indices 1--6. -These values can be used by any command that uses global scalar or -vector values from a compute as input. See the -:doc:`Howto output ` page for an overview of LAMMPS output -options. +vector of length 6 (symmetric tensor), which can be accessed by +indices 1--6. These values can be used by any command that uses +global scalar or vector values from a compute as input. See the +:doc:`Howto output ` page for an overview of LAMMPS +output options. The scalar value calculated by this compute is "intensive". The vector values are "extensive". -The scalar value will be in temperature :doc:`units `. -The vector values will be in energy :doc:`units `. +The scalar value is in temperature :doc:`units `. The vector +values are in energy :doc:`units `. Restrictions """""""""""" diff --git a/doc/src/compute_temp_deform_eff.rst b/doc/src/compute_temp_deform_eff.rst index 83535f4727..3c22ad8045 100644 --- a/doc/src/compute_temp_deform_eff.rst +++ b/doc/src/compute_temp_deform_eff.rst @@ -29,17 +29,20 @@ model, after subtracting out a streaming velocity induced by the simulation box changing size and/or shape, for example in a non-equilibrium MD (NEMD) simulation. The size/shape change is induced by use of the :doc:`fix deform ` command. A -compute of this style is created by the -:doc:`fix nvt/sllod/eff ` command to compute the thermal -temperature of atoms for thermostatting purposes. A compute of this -style can also be used by any command that computes a temperature -(e.g., :doc:`thermo_modify `, :doc:`fix npt/eff `). +compute of this style is created by the :doc:`fix nvt/sllod/eff +` command to compute the thermal temperature of +atoms for thermostatting purposes. A compute of this style can also +be used by any command that computes a temperature (e.g., +:doc:`thermo_modify `, :doc:`fix npt/eff +`). The calculation performed by this compute is exactly like that described by the :doc:`compute temp/deform ` -command, except that the formula for the temperature includes the -radial electron velocity contributions, as discussed by the :doc:`compute temp/eff ` command. Note that only the -translational degrees of freedom for each nuclei or electron are +command, except that the formulas for the temperature (scalar) and +diagonal components of the symmetric tensor (vector) include the +radial electron velocity contributions, as discussed by the +:doc:`compute temp/eff ` command. Note that only +the translational degrees of freedom for each nuclei or electron are affected by the streaming velocity adjustment. The radial velocity component of the electrons is not affected. @@ -47,17 +50,17 @@ Output info """"""""""" This compute calculates a global scalar (the temperature) and a global -vector of length 6 (KE tensor), which can be accessed by indices 1--6. -These values can be used by any command that uses global scalar or -vector values from a compute as input. See the -:doc:`Howto output ` page for an overview of LAMMPS output -options. +vector of length 6 (symmetric tensor), which can be accessed by +indices 1--6. These values can be used by any command that uses +global scalar or vector values from a compute as input. See the +:doc:`Howto output ` page for an overview of LAMMPS +output options. The scalar value calculated by this compute is "intensive". The vector values are "extensive". -The scalar value will be in temperature :doc:`units `. The -vector values will be in energy :doc:`units `. +The scalar value is in temperature :doc:`units `. The vector +values are in energy :doc:`units `. Restrictions """""""""""" diff --git a/doc/src/compute_temp_partial.rst b/doc/src/compute_temp_partial.rst index d5628e0d60..d98558c159 100644 --- a/doc/src/compute_temp_partial.rst +++ b/doc/src/compute_temp_partial.rst @@ -44,12 +44,16 @@ constant, and :math:`T` = temperature. The calculation of KE excludes the is 0. The dim parameter is adjusted to give the correct number of degrees of freedom. -A kinetic energy tensor, stored as a six-element vector, is also -calculated by this compute for use in the calculation of a pressure -tensor. The formula for the components of the tensor is the same as -the above formula, except that :math:`v^2` is replaced by :math:`v_x v_y` for -the :math:`xy` component, and so on. The six components of the vector are -ordered :math:`xx`, :math:`yy`, :math:`zz`, :math:`xy`, :math:`xz`, +A symmetric tensor, stored as a six-element vector, is also calculated +by this compute for use in the computation of a pressure tensor by the +:doc:`compute pressue ` command. The formula for +the components of the tensor is the same as the above expression for +:math:`E_\mathrm{kin}`, except that the 1/2 factor is NOT included and +the :math:`v_i^2` is replaced by :math:`v_{i,x} v_{i,y}` for the +:math:`xy` component, and so on. Note that because it lacks the 1/2 +factor, these tensor components are twice those of the traditional +kinetic energy tensor. The six components of the vector are ordered +:math:`xx`, :math:`yy`, :math:`zz`, :math:`xy`, :math:`xz`, :math:`yz`. The number of atoms contributing to the temperature is assumed to be @@ -88,17 +92,17 @@ Output info """"""""""" This compute calculates a global scalar (the temperature) and a global -vector of length 6 (KE tensor), which can be accessed by indices 1--6. -These values can be used by any command that uses global scalar or -vector values from a compute as input. -See the :doc:`Howto output ` page for an overview of LAMMPS +vector of length 6 (symmetric tensor), which can be accessed by +indices 1--6. These values can be used by any command that uses +global scalar or vector values from a compute as input. See the +:doc:`Howto output ` page for an overview of LAMMPS output options. The scalar value calculated by this compute is "intensive". The vector values are "extensive". -The scalar value will be in temperature :doc:`units `. The -vector values will be in energy :doc:`units `. +The scalar value is in temperature :doc:`units `. The vector +values are in energy :doc:`units `. Restrictions """""""""""" diff --git a/doc/src/compute_temp_profile.rst b/doc/src/compute_temp_profile.rst index 566d8cf3fc..47725cdcbc 100644 --- a/doc/src/compute_temp_profile.rst +++ b/doc/src/compute_temp_profile.rst @@ -97,21 +97,27 @@ center-of-mass velocity across the group in directions where streaming velocity is *not* subtracted. This can be altered using the *extra* option of the :doc:`compute_modify ` command. -If the *out* keyword is used with a *tensor* value, which is the default, -a kinetic energy tensor, stored as a six-element vector, is also calculated by -this compute for use in the computation of a pressure tensor. The formula for -the components of the tensor is the same as the above formula, except that -:math:`v^2` is replaced by :math:`v_x v_y` for the :math:`xy` component, and -so on. The six components of the vector are ordered :math:`xx`, :math:`yy`, +If the *out* keyword is used with a *tensor* value, which is the +default, then a symmetric tensor, stored as a six-element vector, is +also calculated by this compute for use in the computation of a +pressure tensor by the :doc:`compute pressue ` +command. The formula for the components of the tensor is the same as +the above expression for :math:`E_\mathrm{kin}`, except that the 1/2 +factor is NOT included and the :math:`v_i^2` is replaced by +:math:`v_{i,x} v_{i,y}` for the :math:`xy` component, and so on. Note +that because it lacks the 1/2 factor, these tensor components are +twice those of the traditional kinetic energy tensor. The six +components of the vector are ordered :math:`xx`, :math:`yy`, :math:`zz`, :math:`xy`, :math:`xz`, :math:`yz`. -If the *out* keyword is used with a *bin* value, the count of atoms and -computed temperature for each bin are stored for output, as an array of values, -as described below. The temperature of each bin is calculated as described -above, where the bias velocity is subtracted and only the remaining thermal -velocity of atoms in the bin contributes to the temperature. See the note -below for how the temperature is normalized by the degrees-of-freedom of atoms -in the bin. +If the *out* keyword is used with a *bin* value, the count of atoms +and computed temperature for each bin are stored for output, as an +array of values, as described below. The temperature of each bin is +calculated as described above, where the bias velocity is subtracted +and only the remaining thermal velocity of atoms in the bin +contributes to the temperature. See the note below for how the +temperature is normalized by the degrees-of-freedom of atoms in the +bin. The number of atoms contributing to the temperature is assumed to be constant for the duration of the run; use the *dynamic* option of the @@ -166,16 +172,17 @@ Output info This compute calculates a global scalar (the temperature). Depending on the setting of the *out* keyword, it also calculates a global vector or array. For *out* = *tensor*, it calculates a vector of -length 6 (KE tensor), which can be accessed by indices 1--6. For *out* -= *bin* it calculates a global array which has 2 columns and :math:`N` rows, -where :math:`N` is the number of bins. The first column contains the number -of atoms in that bin. The second contains the temperature of that -bin, calculated as described above. The ordering of rows in the array -is as follows. Bins in :math:`x` vary fastest, then :math:`y`, then -:math:`z`. Thus for a :math:`10\times 10\times 10` 3d array of bins, there -will be 1000 rows. The bin with indices :math:`(i_x,i_y,i_z) = (2,3,4)` would -map to row :math:`M = 10^2(i_z-1) + 10(i_y-1) + i_x = 322`, where the rows are -numbered from 1 to 1000 and the bin indices are numbered from 1 to 10 in each +length 6 (symmetric tensor), which can be accessed by indices 1--6. +For *out* = *bin* it calculates a global array which has 2 columns and +:math:`N` rows, where :math:`N` is the number of bins. The first +column contains the number of atoms in that bin. The second contains +the temperature of that bin, calculated as described above. The +ordering of rows in the array is as follows. Bins in :math:`x` vary +fastest, then :math:`y`, then :math:`z`. Thus for a :math:`10\times +10\times 10` 3d array of bins, there will be 1000 rows. The bin with +indices :math:`(i_x,i_y,i_z) = (2,3,4)` would map to row :math:`M = +10^2(i_z-1) + 10(i_y-1) + i_x = 322`, where the rows are numbered from +1 to 1000 and the bin indices are numbered from 1 to 10 in each dimension. These values can be used by any command that uses global scalar or @@ -186,9 +193,9 @@ options. The scalar value calculated by this compute is "intensive". The vector values are "extensive". The array values are "intensive". -The scalar value will be in temperature :doc:`units `. The -vector values will be in energy :doc:`units `. The first column -of array values are counts; the values in the second column will be in +The scalar value us in temperature :doc:`units `. The vector +values are in energy :doc:`units `. The first column of array +values are counts; the values in the second column will be in temperature :doc:`units `. Restrictions @@ -203,7 +210,10 @@ will be for most thermostats. Related commands """""""""""""""" -:doc:`compute temp `, :doc:`compute temp/ramp `, :doc:`compute temp/deform `, :doc:`compute pressure ` +:doc:`compute temp `, :doc:`compute temp/ramp + `, :doc:`compute temp/deform + `, :doc:`compute pressure + ` Default """"""" diff --git a/doc/src/compute_temp_ramp.rst b/doc/src/compute_temp_ramp.rst index 2e170316fb..d89a98fbea 100644 --- a/doc/src/compute_temp_ramp.rst +++ b/doc/src/compute_temp_ramp.rst @@ -63,12 +63,17 @@ command (e.g., :math:`\AA` for units = real or metal). A velocity in lattice spacings per unit time). The :doc:`lattice ` command must have been previously used to define the lattice spacing. -A kinetic energy tensor, stored as a six-element vector, is also calculated by -this compute for use in the computation of a pressure tensor. The formula for -the components of the tensor is the same as the above formula, except that -:math:`v^2` is replaced by :math:`v_x v_y` for the :math:`xy` component, and -so on. The six components of the vector are ordered :math:`xx`, :math:`yy`, -:math:`zz`, :math:`xy`, :math:`xz`, :math:`yz`. +A symmetric tensor, stored as a six-element vector, is also calculated +by this compute for use in the computation of a pressure tensor by the +:doc:`compute pressue ` command. The formula for +the components of the tensor is the same as the above expression for +:math:`E_\mathrm{kin}`, except that the 1/2 factor is NOT included and +the :math:`v_i^2` is replaced by :math:`v_{i,x} v_{i,y}` for the +:math:`xy` component, and so on. Note that because it lacks the 1/2 +factor, these tensor components are twice those of the traditional +kinetic energy tensor. The six components of the vector are ordered +:math:`xx`, :math:`yy`, :math:`zz`, :math:`xy`, :math:`xz`, +:math:`yz`. The number of atoms contributing to the temperature is assumed to be constant for the duration of the run; use the *dynamic* option of the @@ -100,17 +105,17 @@ Output info """"""""""" This compute calculates a global scalar (the temperature) and a global -vector of length 6 (KE tensor), which can be accessed by indices 1--6. -These values can be used by any command that uses global scalar or -vector values from a compute as input. See the -:doc:`Howto output ` page for an overview of LAMMPS output -options. +vector of length 6 (symmetric tensor), which can be accessed by +indices 1--6. These values can be used by any command that uses +global scalar or vector values from a compute as input. See the +:doc:`Howto output ` page for an overview of LAMMPS +output options. The scalar value calculated by this compute is "intensive". The vector values are "extensive". -The scalar value will be in temperature :doc:`units `. The -vector values will be in energy :doc:`units `. +The scalar value is in temperature :doc:`units `. The vector +values are in energy :doc:`units `. Restrictions """""""""""" @@ -119,7 +124,10 @@ Restrictions Related commands """""""""""""""" -:doc:`compute temp `, :doc:`compute temp/profie `, :doc:`compute temp/deform `, :doc:`compute pressure ` +:doc:`compute temp `, :doc:`compute temp/profie + `, :doc:`compute temp/deform + `, :doc:`compute pressure + ` Default """"""" diff --git a/doc/src/compute_temp_region.rst b/doc/src/compute_temp_region.rst index 77954e8898..d2fc8a1633 100644 --- a/doc/src/compute_temp_region.rst +++ b/doc/src/compute_temp_region.rst @@ -49,12 +49,17 @@ where KE = is the total kinetic energy of the group of atoms (sum of :math:`N` is the number of atoms in both the group and region, :math:`k_B` is the Boltzmann constant, and :math:`T` temperature. -A kinetic energy tensor, stored as a six-element vector, is also -calculated by this compute for use in the computation of a pressure -tensor. The formula for the components of the tensor is the same as -the above formula, except that :math:`v^2` is replaced by :math:`v_x v_y` -for the :math:`xy` component, and so on. The six components of the vector are -ordered :math:`xx`, :math:`yy`, :math:`zz`, :math:`xy`, :math:`xz`, :math:`yz`. +A symmetric tensor, stored as a six-element vector, is also calculated +by this compute for use in the computation of a pressure tensor by the +:doc:`compute pressue ` command. The formula for +the components of the tensor is the same as the above expression for +:math:`E_\mathrm{kin}`, except that the 1/2 factor is NOT included and +the :math:`v_i^2` is replaced by :math:`v_{i,x} v_{i,y}` for the +:math:`xy` component, and so on. Note that because it lacks the 1/2 +factor, these tensor components are twice those of the traditional +kinetic energy tensor. The six components of the vector are ordered +:math:`xx`, :math:`yy`, :math:`zz`, :math:`xy`, :math:`xz`, +:math:`yz`. The number of atoms contributing to the temperature is calculated each time the temperature is evaluated since it is assumed atoms can @@ -78,12 +83,13 @@ will operate only on atoms that are currently in the geometric region. Unlike other compute styles that calculate temperature, this compute does not subtract out degrees-of-freedom due to fixes that constrain -motion, such as :doc:`fix shake ` and :doc:`fix rigid `. This is because those degrees of freedom -(e.g., a constrained bond) could apply to sets of atoms that straddle -the region boundary, and hence the concept is somewhat ill-defined. -If needed the number of subtracted degrees of freedom can be set -explicitly using the *extra* option of the -:doc:`compute_modify ` command. +motion, such as :doc:`fix shake ` and :doc:`fix rigid +`. This is because those degrees of freedom (e.g., a +constrained bond) could apply to sets of atoms that straddle the +region boundary, and hence the concept is somewhat ill-defined. If +needed the number of subtracted degrees of freedom can be set +explicitly using the *extra* option of the :doc:`compute_modify +` command. See the :doc:`Howto thermostat ` page for a discussion of different ways to compute temperature and perform @@ -93,17 +99,17 @@ Output info """"""""""" This compute calculates a global scalar (the temperature) and a global -vector of length 6 (KE tensor), which can be accessed by indices 1--6. -These values can be used by any command that uses global scalar or -vector values from a compute as input. See the -:doc:`Howto output ` page for an overview of LAMMPS output -options. +vector of length 6 (symmetric tensor), which can be accessed by +indices 1--6. These values can be used by any command that uses +global scalar or vector values from a compute as input. See the +:doc:`Howto output ` page for an overview of LAMMPS +output options. The scalar value calculated by this compute is "intensive". The vector values are "extensive". -The scalar value will be in temperature :doc:`units `. -The vector values will be in energy :doc:`units `. +The scalar value is in temperature :doc:`units `. The vector +values are in energy :doc:`units `. Restrictions """""""""""" diff --git a/doc/src/compute_temp_region_eff.rst b/doc/src/compute_temp_region_eff.rst index b8cd73f4fd..12bc3f01a1 100644 --- a/doc/src/compute_temp_region_eff.rst +++ b/doc/src/compute_temp_region_eff.rst @@ -32,32 +32,33 @@ temperature (e.g., :doc:`thermo_modify `). The operation of this compute is exactly like that described by the :doc:`compute temp/region ` command, except that -the formula for the temperature itself includes the radial electron -velocity contributions, as discussed by the -:doc:`compute temp/eff ` command. +the formulas for the temperature (scalar) and diagonal components of +the symmetric tensor (vector) include the radial electron velocity +contributions, as discussed by the :doc:`compute temp/eff +` command. Output info -""""""""""" +"""""""""" This compute calculates a global scalar (the temperature) and a global -vector of length 6 (KE tensor), which can be accessed by indices 1--6. -These values can be used by any command that uses global scalar or -vector values from a compute as input. See the -:doc:`Howto output ` page for an overview of LAMMPS output -options. +vector of length 6 (symmetric tensor), which can be accessed by +indices 1--6. These values can be used by any command that uses +global scalar or vector values from a compute as input. See the +:doc:`Howto output ` page for an overview of LAMMPS +output options. The scalar value calculated by this compute is "intensive". The vector values are "extensive". -The scalar value will be in temperature :doc:`units `. The -vector values will be in energy :doc:`units `. +The scalar value is in temperature :doc:`units `. The vector +values are in energy :doc:`units `. Restrictions """""""""""" -This compute is part of the EFF package. It is only enabled if -LAMMPS was built with that package. -See the :doc:`Build package ` page for more info. +This compute is part of the EFF package. It is only enabled if LAMMPS +was built with that package. See the :doc:`Build package +` page for more info. Related commands """""""""""""""" diff --git a/doc/src/compute_temp_rotate.rst b/doc/src/compute_temp_rotate.rst index 7c445109a1..7fab9a1325 100644 --- a/doc/src/compute_temp_rotate.rst +++ b/doc/src/compute_temp_rotate.rst @@ -43,12 +43,17 @@ where KE is the total kinetic energy of the group of atoms (sum of :math:`N` is the number of atoms in the group, :math:`k_B` is the Boltzmann constant, and :math:`T` is the absolute temperature. -A kinetic energy tensor, stored as a six-element vector, is also calculated by -this compute for use in the computation of a pressure tensor. The formula for -the components of the tensor is the same as the above formula, except that -:math:`v^2` is replaced by :math:`v_x v_y` for the :math:`xy` component, and -so on. The six components of the vector are ordered :math:`xx`, :math:`yy`, -:math:`zz`, :math:`xy`, :math:`xz`, :math:`yz`. +A symmetric tensor, stored as a six-element vector, is also calculated +by this compute for use in the computation of a pressure tensor by the +:doc:`compute pressue ` command. The formula for +the components of the tensor is the same as the above expression for +:math:`E_\mathrm{kin}`, except that the 1/2 factor is NOT included and +the :math:`v_i^2` is replaced by :math:`v_{i,x} v_{i,y}` for the +:math:`xy` component, and so on. Note that because it lacks the 1/2 +factor, these tensor components are twice those of the traditional +kinetic energy tensor. The six components of the vector are ordered +:math:`xx`, :math:`yy`, :math:`zz`, :math:`xy`, :math:`xz`, +:math:`yz`. The number of atoms contributing to the temperature is assumed to be constant for the duration of the run; use the *dynamic* option of the @@ -80,17 +85,16 @@ Output info """"""""""" This compute calculates a global scalar (the temperature) and a global -vector of length 6 (KE tensor), which can be accessed by indices 1-6. -These values can be used by any command that uses global scalar or -vector values from a compute as input. See the -:doc:`Howto output ` page for an overview of LAMMPS output -options. +vector of length 6 (symmetric tensor), which can be accessed by +indices 1-6. These values can be used by any command that uses global +scalar or vector values from a compute as input. See the :doc:`Howto +output ` page for an overview of LAMMPS output options. The scalar value calculated by this compute is "intensive". The vector values are "extensive". -The scalar value will be in temperature :doc:`units `. The -vector values will be in energy :doc:`units `. +The scalar value is in temperature :doc:`units `. The vector +values are in energy :doc:`units `. Restrictions """""""""""" diff --git a/doc/src/compute_temp_sphere.rst b/doc/src/compute_temp_sphere.rst index d1891f64bf..5499b3aae9 100644 --- a/doc/src/compute_temp_sphere.rst +++ b/doc/src/compute_temp_sphere.rst @@ -77,6 +77,18 @@ tensor is the same as the above formulas, except that :math:`v^2` and vector are ordered :math:`xx`, :math:`yy`, :math:`zz`, :math:`xy`, :math:`xz`, :math:`yz`. +A symmetric tensor, stored as a six-element vector, is also calculated +by this compute for use in the computation of a pressure tensor by the +:doc:`compute pressue ` command. The formula for +the components of the tensor is the same as the above expression for +:math:`E_\mathrm{kin}`, except that the 1/2 factor is NOT included and +the :math:`v_i^2` and :math:`\omega^2` are replaced by :math:`v_x v_y` +and :math:`\omega_x \omega_y` for the :math:`xy` component, and so on. +Note that because it lacks the 1/2 factor, these tensor components are +twice those of the traditional kinetic energy tensor. The six +components of the vector are ordered :math:`xx`, :math:`yy`, +:math:`zz`, :math:`xy`, :math:`xz`, :math:`yz`. + The number of atoms contributing to the temperature is assumed to be constant for the duration of the run; use the *dynamic* option of the :doc:`compute_modify ` command if this is not the case. @@ -117,17 +129,17 @@ Output info """"""""""" This compute calculates a global scalar (the temperature) and a global -vector of length 6 (KE tensor), which can be accessed by indices 1--6. -These values can be used by any command that uses global scalar or -vector values from a compute as input. -See the :doc:`Howto output ` page for an overview of LAMMPS +vector of length 6 (symmetric tensor), which can be accessed by +indices 1--6. These values can be used by any command that uses +global scalar or vector values from a compute as input. See the +:doc:`Howto output ` page for an overview of LAMMPS output options. The scalar value calculated by this compute is "intensive". The vector values are "extensive". -The scalar value will be in temperature :doc:`units `. The -vector values will be in energy :doc:`units `. +The scalar value is in temperature :doc:`units `. The vector +values are in energy :doc:`units `. Restrictions """""""""""" diff --git a/doc/src/compute_viscosity_cos.rst b/doc/src/compute_viscosity_cos.rst index 87cfec56cf..bfc0c03d79 100644 --- a/doc/src/compute_viscosity_cos.rst +++ b/doc/src/compute_viscosity_cos.rst @@ -86,12 +86,17 @@ where KE is the total kinetic energy of the group of atoms (sum of :math:`N` is the number of atoms in the group, :math:`k_B` is the Boltzmann constant, and :math:`T` is the absolute temperature. -A kinetic energy tensor, stored as a six-element vector, is also -calculated by this compute for use in the computation of a pressure -tensor. The formula for the components of the tensor is the same as -the above formula, except that :math:`v^2` is replaced by :math:`v_x v_y` for -the :math:`xy` component, and so on. The six components of the vector are -ordered :math:`xx`, :math:`yy`, :math:`zz`, :math:`xy`, :math:`xz`, :math:`yz`. +A symmetric tensor, stored as a six-element vector, is also calculated +by this compute for use in the computation of a pressure tensor by the +:doc:`compute pressue ` command. The formula for +the components of the tensor is the same as the above expression for +:math:`E_\mathrm{kin}`, except that the 1/2 factor is NOT included and +the :math:`v_i^2` is replaced by :math:`v_{i,x} v_{i,y}` for the +:math:`xy` component, and so on. Note that because it lacks the 1/2 +factor, these tensor components are twice those of the traditional +kinetic energy tensor. The six components of the vector are ordered +:math:`xx`, :math:`yy`, :math:`zz`, :math:`xy`, :math:`xz`, +:math:`yz`. The number of atoms contributing to the temperature is assumed to be constant for the duration of the run; use the *dynamic* option of the @@ -126,21 +131,21 @@ Output info """"""""""" This compute calculates a global scalar (the temperature) and a global -vector of length 7, which can be accessed by indices 1--7. -The first six elements of the vector are the KE tensor, -and the seventh is the cosine-shaped velocity amplitude :math:`V`, -which can be used to calculate the reciprocal viscosity, as shown in the example. -These values can be used by any command that uses global scalar or -vector values from a compute as input. -See the :doc:`Howto output ` page for an overview of LAMMPS output options. +vector of length 7, which can be accessed by indices 1--7. The first +six elements of the vector are those of the symmetric tensor discussed +above. The seventh is the cosine-shaped velocity amplitude :math:`V`, +which can be used to calculate the reciprocal viscosity, as shown in +the example. These values can be used by any command that uses global +scalar or vector values from a compute as input. See the :doc:`Howto +output ` page for an overview of LAMMPS output options. The scalar value calculated by this compute is "intensive". The first six elements of vector values are "extensive", and the seventh element of vector values is "intensive". -The scalar value will be in temperature :doc:`units `. -The first six elements of vector values will be in energy :doc:`units `. -The seventh element of vector value will be in velocity :doc:`units `. +The scalar value is in temperature :doc:`units `. The first +six elements of vector values are in energy :doc:`units `. The +seventh element of vector value us in velocity :doc:`units `. Restrictions """""""""""" From 32a6db151f29d4f439313fba20dfa24712a83294 Mon Sep 17 00:00:00 2001 From: Steve Plimpton Date: Wed, 21 Aug 2024 13:07:51 -0600 Subject: [PATCH 420/499] clarify compute pressure doc page as well --- doc/src/compute_pressure.rst | 32 +++++++++++++++++++------------- 1 file changed, 19 insertions(+), 13 deletions(-) diff --git a/doc/src/compute_pressure.rst b/doc/src/compute_pressure.rst index 03dfbb841b..2b75721890 100644 --- a/doc/src/compute_pressure.rst +++ b/doc/src/compute_pressure.rst @@ -59,11 +59,12 @@ may also contribute to the virial term. A symmetric pressure tensor, stored as a 6-element vector, is also calculated by this compute. The six components of the vector are -ordered :math:`xx,` :math:`yy,` :math:`zz,` :math:`xy,` :math:`xz,` :math:`yz.` -The equation for the :math:`(I,J)` components (where :math:`I` and :math:`J` -are :math:`x`, :math:`y`, or :math:`z`) is similar to the above formula, -except that the first term uses components of the kinetic energy tensor and the -second term uses components of the virial tensor: +ordered :math:`xx,` :math:`yy,` :math:`zz,` :math:`xy,` :math:`xz,` +:math:`yz.` The equation for the :math:`(I,J)` components (where +:math:`I` and :math:`J` are :math:`x`, :math:`y`, or :math:`z`) is +similar to the above formula, except that the first term uses +components derived from the kinetic energy tensor and the second term +uses components of the virial tensor: .. math:: @@ -86,9 +87,15 @@ system, including for many-body potentials and accounting for the effects of periodic boundary conditions are discussed in :ref:`(Thompson) `. -The temperature and kinetic energy tensor is not calculated by this +The temperature and kinetic energy tensor are not calculated by this compute, but rather by the temperature compute specified with the -command. If the kinetic energy is not included in the pressure, than +command. See the doc pages for individual compute temp variants for +an explation of how they calculate temperature and a symmetric tensor +(6-element vector) whose components are twice that of the traditional +KE tensor. That tensor is what appears in the pressure tensor formula +above. + +If the kinetic energy is not included in the pressure, than the temperature compute is not used and can be specified as NULL. Normally the temperature compute used by compute pressure should calculate the temperature of all atoms for consistency with the virial @@ -98,14 +105,13 @@ term, but any compute style that calculates temperature can be used Note that if desired the specified temperature compute can be one that subtracts off a bias to calculate a temperature using only the thermal velocity of the atoms (e.g., by subtracting a background streaming -velocity). -See the doc pages for individual :doc:`compute commands ` to determine -which ones include a bias. +velocity). See the doc pages for individual :doc:`compute commands +` to determine which ones include a bias. Also note that the :math:`N` in the first formula above is really -degrees-of-freedom divided by :math:`d` = dimensionality, where the DOF value -is calculated by the temperature compute. -See the various :doc:`compute temperature ` styles for details. +degrees-of-freedom divided by :math:`d` = dimensionality, where the +DOF value is calculated by the temperature compute. See the various +:doc:`compute temperature ` styles for details. A compute of this style with the ID of thermo_press is created when LAMMPS starts up, as if this command were in the input script: From 7eb105adbe4f43a214e4b260d5fa8ff35a70564f Mon Sep 17 00:00:00 2001 From: Steve Plimpton Date: Wed, 21 Aug 2024 13:09:00 -0600 Subject: [PATCH 421/499] tweak --- doc/src/compute_pressure.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/doc/src/compute_pressure.rst b/doc/src/compute_pressure.rst index 2b75721890..980a8f6481 100644 --- a/doc/src/compute_pressure.rst +++ b/doc/src/compute_pressure.rst @@ -63,7 +63,7 @@ ordered :math:`xx,` :math:`yy,` :math:`zz,` :math:`xy,` :math:`xz,` :math:`yz.` The equation for the :math:`(I,J)` components (where :math:`I` and :math:`J` are :math:`x`, :math:`y`, or :math:`z`) is similar to the above formula, except that the first term uses -components derived from the kinetic energy tensor and the second term +components related to the kinetic energy tensor and the second term uses components of the virial tensor: .. math:: From aca36d1e6ad1241a9b17175ce16dce1587d3729a Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 21 Aug 2024 15:17:28 -0400 Subject: [PATCH 422/499] apply clang-format --- src/compute_property_grid.cpp | 76 ++++++++++++++++++++++------------- src/fix_ave_grid.h | 24 +++++------ 2 files changed, 59 insertions(+), 41 deletions(-) diff --git a/src/compute_property_grid.cpp b/src/compute_property_grid.cpp index 7624a3b4a9..730923c3b2 100644 --- a/src/compute_property_grid.cpp +++ b/src/compute_property_grid.cpp @@ -255,8 +255,8 @@ void ComputePropertyGrid::allocate_grid() } else { grid3d = new Grid3d(lmp, world, nxgrid, nygrid, nzgrid); - grid3d->setup_grid(nxlo_in, nxhi_in, nylo_in, nyhi_in, nzlo_in, nzhi_in, - nxlo_out, nxhi_out, nylo_out, nyhi_out, nzlo_out, nzhi_out); + grid3d->setup_grid(nxlo_in, nxhi_in, nylo_in, nyhi_in, nzlo_in, nzhi_in, nxlo_out, nxhi_out, + nylo_out, nyhi_out, nzlo_out, nzhi_out); if (nvalues == 1) memory->create3d_offset(vec3d, nzlo_out, nzhi_out, nylo_out, nyhi_out, nxlo_out, nxhi_out, "property/grid:vec3d"); @@ -342,13 +342,11 @@ void ComputePropertyGrid::pack_proc(int n) if (nvalues == 1) { for (int iz = nzlo_in; iz <= nzhi_in; iz++) for (int iy = nylo_in; iy <= nyhi_in; iy++) - for (int ix = nxlo_in; ix <= nxhi_in; ix++) - vec3d[iz][iy][ix] = me; + for (int ix = nxlo_in; ix <= nxhi_in; ix++) vec3d[iz][iy][ix] = me; } else { for (int iz = nzlo_in; iz <= nzhi_in; iz++) for (int iy = nylo_in; iy <= nyhi_in; iy++) - for (int ix = nxlo_in; ix <= nxhi_in; ix++) - array3d[iz][iy][ix][n] = me; + for (int ix = nxlo_in; ix <= nxhi_in; ix++) array3d[iz][iy][ix][n] = me; } } } @@ -452,7 +450,7 @@ template void ComputePropertyGrid::pack_coords(int } } - // only for coords which are triclinic AND unscaled + // only for coords which are triclinic AND unscaled } else { @@ -462,11 +460,15 @@ template void ComputePropertyGrid::pack_coords(int if (nvalues == 1) { for (int iy = nylo_in; iy <= nyhi_in; iy++) { - if (POS == LOW) lamda[1] = iy * dy; - else lamda[1] = (iy + 0.5) * dy; + if (POS == LOW) + lamda[1] = iy * dy; + else + lamda[1] = (iy + 0.5) * dy; for (int ix = nxlo_in; ix <= nxhi_in; ix++) { - if (POS == LOW) lamda[0] = ix * dx; - else lamda[0] = (ix + 0.5) * dx; + if (POS == LOW) + lamda[0] = ix * dx; + else + lamda[0] = (ix + 0.5) * dx; domain->lamda2x(lamda, xone); if (IDIM == 0) vec2d[iy][ix] = xone[0]; if (IDIM == 1) vec2d[iy][ix] = xone[1]; @@ -475,11 +477,15 @@ template void ComputePropertyGrid::pack_coords(int } else { for (int iy = nylo_in; iy <= nyhi_in; iy++) { - if (POS == LOW) lamda[1] = iy * dy; - else lamda[1] = (iy + 0.5) * dy; + if (POS == LOW) + lamda[1] = iy * dy; + else + lamda[1] = (iy + 0.5) * dy; for (int ix = nxlo_in; ix <= nxhi_in; ix++) { - if (POS == LOW) lamda[0] = ix * dx; - else lamda[0] = (ix + 0.5) * dx; + if (POS == LOW) + lamda[0] = ix * dx; + else + lamda[0] = (ix + 0.5) * dx; domain->lamda2x(lamda, xone); if (IDIM == 0) array2d[iy][ix][n] = xone[0]; if (IDIM == 1) array2d[iy][ix][n] = xone[1]; @@ -488,7 +494,7 @@ template void ComputePropertyGrid::pack_coords(int } } - // 3d grid + // 3d grid } else if (dimension == 3) { @@ -542,7 +548,7 @@ template void ComputePropertyGrid::pack_coords(int } } - // only for coords which are triclinic AND unscaled + // only for coords which are triclinic AND unscaled } else { @@ -552,14 +558,20 @@ template void ComputePropertyGrid::pack_coords(int if (nvalues == 1) { for (int iz = nzlo_in; iz <= nzhi_in; iz++) { - if (POS == LOW) lamda[2] = iz * dz; - else lamda[2] = (iz + 0.5) * dz; + if (POS == LOW) + lamda[2] = iz * dz; + else + lamda[2] = (iz + 0.5) * dz; for (int iy = nylo_in; iy <= nyhi_in; iy++) { - if (POS == LOW) lamda[1] = iy * dy; - else lamda[1] = (iy + 0.5) * dy; + if (POS == LOW) + lamda[1] = iy * dy; + else + lamda[1] = (iy + 0.5) * dy; for (int ix = nxlo_in; ix <= nxhi_in; ix++) { - if (POS == LOW) lamda[0] = ix * dx; - else lamda[0] = (ix + 0.5) * dx; + if (POS == LOW) + lamda[0] = ix * dx; + else + lamda[0] = (ix + 0.5) * dx; domain->lamda2x(lamda, xone); if (IDIM == 0) vec3d[iz][iy][ix] = xone[0]; if (IDIM == 1) vec3d[iz][iy][ix] = xone[1]; @@ -570,14 +582,20 @@ template void ComputePropertyGrid::pack_coords(int } else { for (int iz = nzlo_in; iz <= nzhi_in; iz++) { - if (POS == LOW) lamda[2] = iz * dz; - else lamda[2] = (iz + 0.5) * dz; + if (POS == LOW) + lamda[2] = iz * dz; + else + lamda[2] = (iz + 0.5) * dz; for (int iy = nylo_in; iy <= nyhi_in; iy++) { - if (POS == LOW) lamda[1] = iy * dy; - else lamda[1] = (iy + 0.5) * dy; + if (POS == LOW) + lamda[1] = iy * dy; + else + lamda[1] = (iy + 0.5) * dy; for (int ix = nxlo_in; ix <= nxhi_in; ix++) { - if (POS == LOW) lamda[0] = ix * dx; - else lamda[0] = (ix + 0.5) * dx; + if (POS == LOW) + lamda[0] = ix * dx; + else + lamda[0] = (ix + 0.5) * dx; domain->lamda2x(lamda, xone); if (IDIM == 0) array3d[iz][iy][ix][n] = xone[0]; if (IDIM == 1) array3d[iz][iy][ix][n] = xone[1]; diff --git a/src/fix_ave_grid.h b/src/fix_ave_grid.h index 39a38089e8..23c6ccc253 100644 --- a/src/fix_ave_grid.h +++ b/src/fix_ave_grid.h @@ -48,7 +48,7 @@ class FixAveGrid : public Fix { double memory_usage() override; private: - int nxgrid,nygrid,nzgrid; + int nxgrid, nygrid, nzgrid; int nvalues; int nrepeat, irepeat; bigint nvalid, nvalid_last; @@ -57,14 +57,14 @@ class FixAveGrid : public Fix { double maxdist; int running_count; - int window_count,window_oldest,window_newest; + int window_count, window_oldest, window_newest; int biasflag; char *id_bias; class Compute *tbias; // ptr to additional bias compute - double adof,cdof; + double adof, cdof; - int dimension,triclinic; + int dimension, triclinic; int *which, *argindex; char **ids; @@ -75,26 +75,26 @@ class FixAveGrid : public Fix { int ngrid_buf1, ngrid_buf2; double *grid_buf1, *grid_buf2; - int nxlo_in,nxhi_in,nylo_in,nyhi_in,nzlo_in,nzhi_in; - int nxlo_out,nxhi_out,nylo_out,nyhi_out,nzlo_out,nzhi_out; + int nxlo_in, nxhi_in, nylo_in, nyhi_in, nzlo_in, nzhi_in; + int nxlo_out, nxhi_out, nylo_out, nyhi_out, nzlo_out, nzhi_out; int ngridout; struct GridData { - double **vec2d,***vec3d; - double ***array2d,****array3d; - double **count2d,***count3d; + double **vec2d, ***vec3d; + double ***array2d, ****array3d; + double **count2d, ***count3d; }; GridData *grid_output; - GridData *grid_sample,*grid_nfreq,*grid_running; + GridData *grid_sample, *grid_nfreq, *grid_running; GridData **grid_window; // old grid data for remap operation class Grid2d *grid2d_previous; class Grid3d *grid3d_previous; - int nxlo_out_previous,nylo_out_previous,nzlo_out_previous; - GridData *grid_sample_previous,*grid_nfreq_previous,*grid_running_previous; + int nxlo_out_previous, nylo_out_previous, nzlo_out_previous; + GridData *grid_sample_previous, *grid_nfreq_previous, *grid_running_previous; GridData **grid_window_previous; int **bin; From 466927b0dfce8b06b5c97d7b02c7824376d6056a Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 21 Aug 2024 16:45:28 -0400 Subject: [PATCH 423/499] update code owners list --- .github/CODEOWNERS | 18 +++++++++++------- 1 file changed, 11 insertions(+), 7 deletions(-) diff --git a/.github/CODEOWNERS b/.github/CODEOWNERS index d1617cbb25..1a7a35e61f 100644 --- a/.github/CODEOWNERS +++ b/.github/CODEOWNERS @@ -66,6 +66,9 @@ src/MANYBODY/pair_vashishta_table.* @andeplane src/MANYBODY/pair_atm.* @sergeylishchuk src/MANYBODY/pair_nb3b_screened.* @flodesani src/REPLICA/*_grem.* @dstelter92 +src/EXTRA-COMMAND/geturl.* @akohlmey +src/EXTRA-COMMAND/group_ndx.* @akohlmey +src/EXTRA-COMMAND/ndx_group.* @akohlmey src/EXTRA-COMPUTE/compute_stress_mop*.* @RomainVermorel src/EXTRA-COMPUTE/compute_born_matrix.* @Bibobu @athomps src/EXTRA-FIX/fix_deform_pressure.* @jtclemm @@ -96,9 +99,10 @@ src/fix.* @sjplimp src/force.* @sjplimp src/group.* @sjplimp src/improper.* @sjplimp +src/info.* @akohlmey src/kspace.* @sjplimp src/lmptyp.h @sjplimp -src/library.* @sjplimp +src/library.* @sjplimp @akohlmey src/main.cpp @sjplimp src/min_*.* @sjplimp src/memory.* @sjplimp @@ -106,12 +110,12 @@ src/modify.* @sjplimp @stanmoore1 src/molecule.* @sjplimp src/my_page.h @sjplimp src/my_pool_chunk.h @sjplimp -src/npair*.* @sjplimp -src/ntopo*.* @sjplimp -src/nstencil*.* @sjplimp -src/neighbor.* @sjplimp -src/nbin*.* @sjplimp -src/neigh_*.* @sjplimp +src/npair*.* @sjplimp @jtclemm +src/ntopo*.* @sjplimp @jtclemm +src/nstencil*.* @sjplimp @jtclemm +src/neighbor.* @sjplimp @jtclemm +src/nbin*.* @sjplimp @jtclemm +src/neigh_*.* @sjplimp @jtclemm src/output.* @sjplimp src/pair.* @sjplimp src/rcb.* @sjplimp From 9b46cd9a3a43f8ef610b80fa19d4d21b27e31b97 Mon Sep 17 00:00:00 2001 From: Steve Plimpton Date: Wed, 21 Aug 2024 15:23:27 -0600 Subject: [PATCH 424/499] add error checks to verlet/split --- src/REPLICA/verlet_split.cpp | 24 ++++++++++++++++-------- src/REPLICA/verlet_split.h | 3 ++- src/atom.cpp | 2 +- 3 files changed, 19 insertions(+), 10 deletions(-) diff --git a/src/REPLICA/verlet_split.cpp b/src/REPLICA/verlet_split.cpp index f23076abe5..fce2268c5d 100644 --- a/src/REPLICA/verlet_split.cpp +++ b/src/REPLICA/verlet_split.cpp @@ -221,14 +221,22 @@ void VerletSplit::init() if (!force->kspace && comm->me == 0) error->warning(FLERR,"A KSpace style must be defined with verlet/split"); - if (force->kspace_match("/tip4p",0)) tip4p_flag = 1; - else tip4p_flag = 0; + // error for as-yet unsupported verlet/split KSpace options - // currently TIP4P does not work with verlet/split, so generate error - // see Axel email on this, also other TIP4P notes below + int errflag = 0; + if (!atom->q_flag) errflag = 1; + if (force->kspace->tip4pflag) errflag = 1; + if (force->kspace->dipoleflag) errflag = 1; + if (force->kspace->spinflag) errflag = 1; - if (tip4p_flag) error->all(FLERR,"Verlet/split does not yet support TIP4P"); + if (errflag) error->all(FLERR,"Verlet/split cannot (yet) be used with this KSpace method"); + // partial support for TIP4P, see where this flag is used below + + tip4pflag = force->kspace->tip4pflag; + + // invoke parent Verlet init + Verlet::init(); } @@ -402,7 +410,7 @@ void VerletSplit::run(int n) // TIP4P PPPM puts forces on ghost atoms, so must reverse_comm() - if (tip4p_flag && force->newton) { + if (tip4pflag && force->newton) { comm->reverse_comm(); timer->stamp(Timer::COMM); } @@ -485,7 +493,7 @@ void VerletSplit::rk_setup() // could do this by calling r2k_comm() here and not again from run() // except that forward_comm() in r2k_comm() is wrong - if (tip4p_flag) { + if (tip4pflag) { //r2k_comm(); MPI_Gatherv(atom->type,n,MPI_INT,atom->type,qsize,qdisp,MPI_INT,0,block); MPI_Gatherv(atom->tag,n,MPI_LMP_TAGINT, @@ -543,7 +551,7 @@ void VerletSplit::r2k_comm() // for TIP4P, Kspace partition needs to update its ghost atoms - if (tip4p_flag && !master) { + if (tip4pflag && !master) { timer->stamp(); comm->forward_comm(); timer->stamp(Timer::COMM); diff --git a/src/REPLICA/verlet_split.h b/src/REPLICA/verlet_split.h index 6bffac1d38..10835e0792 100644 --- a/src/REPLICA/verlet_split.h +++ b/src/REPLICA/verlet_split.h @@ -40,7 +40,8 @@ class VerletSplit : public Verlet { int ratio; // ratio of Rspace procs to Kspace procs int *qsize, *qdisp, *xsize, *xdisp; // MPI gather/scatter params for block comm MPI_Comm block; // communicator within one block - int tip4p_flag; // 1 if PPPM/tip4p so do extra comm + + int tip4pflag; // 1 if Kspace method sets tip4pflag double **f_kspace; // copy of Kspace forces on Rspace procs int maxatom; diff --git a/src/atom.cpp b/src/atom.cpp index 249651259e..52cc2c9bc9 100644 --- a/src/atom.cpp +++ b/src/atom.cpp @@ -3090,7 +3090,7 @@ void *Atom::extract(const char *name) return (void *) eff_plastic_strain_rate; if (strcmp(name, "damage") == 0) return (void *) damage; - // DPD-REACT pakage + // DPD-REACT package if (strcmp(name,"dpdTheta") == 0) return (void *) dpdTheta; From c8b485a2dff6ca639fedc639be481a74b8fd45da Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 21 Aug 2024 17:48:01 -0400 Subject: [PATCH 425/499] improve error message --- doc/src/run_style.rst | 3 ++- src/REPLICA/verlet_split.cpp | 3 ++- 2 files changed, 4 insertions(+), 2 deletions(-) diff --git a/doc/src/run_style.rst b/doc/src/run_style.rst index c06cef4296..d6a4676857 100644 --- a/doc/src/run_style.rst +++ b/doc/src/run_style.rst @@ -332,7 +332,8 @@ only if the OPENMP package was included. See the :doc:`Build package ` page for more info. Run style *verlet/split* is not compatible with kspace styles from -the INTEL package and it is not compatible with any TIP4P styles. +the INTEL package and it is not compatible with any tip4p, dipole, +or spin kspace styles. Whenever using rRESPA, the user should experiment with trade-offs in speed and accuracy for their system, and verify that they are diff --git a/src/REPLICA/verlet_split.cpp b/src/REPLICA/verlet_split.cpp index fce2268c5d..b270ad445d 100644 --- a/src/REPLICA/verlet_split.cpp +++ b/src/REPLICA/verlet_split.cpp @@ -229,7 +229,8 @@ void VerletSplit::init() if (force->kspace->dipoleflag) errflag = 1; if (force->kspace->spinflag) errflag = 1; - if (errflag) error->all(FLERR,"Verlet/split cannot (yet) be used with this KSpace method"); + if (errflag) + error->all(FLERR,"Verlet/split cannot (yet) be used with kpace style {}", force->kspace_style); // partial support for TIP4P, see where this flag is used below From 827bc6361b3e71b155d32da703bf01f708220552 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 21 Aug 2024 20:18:28 -0400 Subject: [PATCH 426/499] fix spelling and formatting issues --- doc/src/compute_pressure.rst | 29 +++++---- doc/src/compute_temp_asphere.rst | 54 ++++++++--------- doc/src/compute_temp_cs.rst | 93 ++++++++++++++--------------- doc/src/compute_temp_profile.rst | 8 +-- doc/src/compute_temp_ramp.rst | 8 +-- doc/src/compute_temp_region_eff.rst | 2 +- 6 files changed, 96 insertions(+), 98 deletions(-) diff --git a/doc/src/compute_pressure.rst b/doc/src/compute_pressure.rst index 980a8f6481..439f701bd4 100644 --- a/doc/src/compute_pressure.rst +++ b/doc/src/compute_pressure.rst @@ -76,8 +76,8 @@ calculated. This includes a kinetic energy (temperature) term and the virial as the sum of pair, bond, angle, dihedral, improper, kspace (long-range), and fix contributions to the force on each atom. If any extra keywords are listed, then only those components are summed to -compute temperature or ke and/or the virial. The *virial* keyword -means include all terms except the kinetic energy *ke*\ . +compute temperature or ke and/or the virial. The *virial* keyword means +include all terms except the kinetic energy *ke*\ . The *pair/hybrid* keyword means to only include contribution from a sub-style in a *hybrid* or *hybrid/overlay* pair style. @@ -89,18 +89,18 @@ effects of periodic boundary conditions are discussed in The temperature and kinetic energy tensor are not calculated by this compute, but rather by the temperature compute specified with the -command. See the doc pages for individual compute temp variants for -an explation of how they calculate temperature and a symmetric tensor -(6-element vector) whose components are twice that of the traditional -KE tensor. That tensor is what appears in the pressure tensor formula +command. See the doc pages for individual compute temp variants for an +explanation of how they calculate temperature and a symmetric tensor +(6-element vector) whose components are twice that of the traditional KE +tensor. That tensor is what appears in the pressure tensor formula above. -If the kinetic energy is not included in the pressure, than -the temperature compute is not used and can be specified as NULL. -Normally the temperature compute used by compute pressure should -calculate the temperature of all atoms for consistency with the virial -term, but any compute style that calculates temperature can be used -(e.g., one that excludes frozen atoms or other degrees of freedom). +If the kinetic energy is not included in the pressure, than the +temperature compute is not used and can be specified as NULL. Normally +the temperature compute used by compute pressure should calculate the +temperature of all atoms for consistency with the virial term, but any +compute style that calculates temperature can be used (e.g., one that +excludes frozen atoms or other degrees of freedom). Note that if desired the specified temperature compute can be one that subtracts off a bias to calculate a temperature using only the thermal @@ -142,9 +142,8 @@ The ordering of values in the symmetric pressure tensor is as follows: :math:`p_{xx},` :math:`p_{yy},` :math:`p_{zz},` :math:`p_{xy},` :math:`p_{xz},` :math:`p_{yz}.` -The scalar and vector values calculated by this compute are -"intensive". The scalar and vector values will be in pressure -:doc:`units `. +The scalar and vector values calculated by this compute are "intensive". +The scalar and vector values will be in pressure :doc:`units `. Restrictions """""""""""" diff --git a/doc/src/compute_temp_asphere.rst b/doc/src/compute_temp_asphere.rst index c9b1e51532..d2af4278ad 100644 --- a/doc/src/compute_temp_asphere.rst +++ b/doc/src/compute_temp_asphere.rst @@ -41,8 +41,8 @@ translational and rotational kinetic energy. This differs from the usual :doc:`compute temp ` command, which assumes point particles with only translational kinetic energy. -Only finite-size particles (aspherical or spherical) can be included -in the group. For 3d finite-size particles, each has six degrees of +Only finite-size particles (aspherical or spherical) can be included in +the group. For 3d finite-size particles, each has six degrees of freedom (three translational, three rotational). For 2d finite-size particles, each has three degrees of freedom (two translational, one rotational). @@ -70,38 +70,39 @@ axis. It will also be the case for biaxial ellipsoids when exactly two of the semiaxes have the same length and the corresponding relative well depths are equal. -The translational kinetic energy is computed the same as is described -by the :doc:`compute temp ` command. The rotational -kinetic energy is computed as :math:`\frac12 I \omega^2`, where :math:`I` is -the inertia tensor for the aspherical particle and :math:`\omega` is its +The translational kinetic energy is computed the same as is described by +the :doc:`compute temp ` command. The rotational kinetic +energy is computed as :math:`\frac12 I \omega^2`, where :math:`I` is the +inertia tensor for the aspherical particle and :math:`\omega` is its angular velocity, which is computed from its angular momentum. .. note:: For :doc:`2d models `, particles are treated as - ellipsoids, not ellipses, meaning their moments of inertia will be the - same as in 3d. + ellipsoids, not ellipses, meaning their moments of inertia will be + the same as in 3d. A kinetic energy tensor, stored as a six-element vector, is also calculated by this compute. The formula for the components of the tensor is the same as the above formula, except that :math:`v^2` and -:math:`\omega^2` are replaced by :math:`v_x v_y` and :math:`\omega_x \omega_y` -for the :math:`xy` component, and the appropriate elements of the moment of -inertia tensor are used. The six components of the vector are ordered -:math:`xx`, :math:`yy`, :math:`zz`, :math:`xy`, :math:`xz`, :math:`yz`. +:math:`\omega^2` are replaced by :math:`v_x v_y` and :math:`\omega_x +\omega_y` for the :math:`xy` component, and the appropriate elements of +the moment of inertia tensor are used. The six components of the vector +are ordered :math:`xx`, :math:`yy`, :math:`zz`, :math:`xy`, :math:`xz`, +:math:`yz`. A symmetric tensor, stored as a six-element vector, is also calculated by this compute for use in the computation of a pressure tensor by the -:doc:`compute pressue ` command. The formula for -the components of the tensor is the same as the above expression for +:doc:`compute pressue ` command. The formula for the +components of the tensor is the same as the above expression for :math:`E_\mathrm{kin}`, except that the 1/2 factor is NOT included and the :math:`v_i^2` and :math:`\omega^2` are replaced by :math:`v_x v_y` and :math:`\omega_x \omega_y` for the :math:`xy` component, and so on. And the appropriate elements of the moment of inertia tensor are used. Note that because it lacks the 1/2 factor, these tensor components are twice those of the traditional kinetic energy tensor. The six -components of the vector are ordered :math:`xx`, :math:`yy`, -:math:`zz`, :math:`xy`, :math:`xz`, :math:`yz`. +components of the vector are ordered :math:`xx`, :math:`yy`, :math:`zz`, +:math:`xy`, :math:`xz`, :math:`yz`. The number of atoms contributing to the temperature is assumed to be constant for the duration of the run; use the *dynamic/dof* option of @@ -144,14 +145,13 @@ Output info """"""""""" This compute calculates a global scalar (the temperature) and a global -vector of length 6 (symmertic tensor), which can be accessed by -indices 1--6. These values can be used by any command that uses -global scalar or vector values from a compute as input. See the -:doc:`Howto output ` page for an overview of LAMMPS -output options. +vector of length 6 (symmetric tensor), which can be accessed by indices +1--6. These values can be used by any command that uses global scalar +or vector values from a compute as input. See the :doc:`Howto output +` page for an overview of LAMMPS output options. -The scalar value calculated by this compute is "intensive". The -vector values are "extensive". +The scalar value calculated by this compute is "intensive". The vector +values are "extensive". The scalar value is in temperature :doc:`units `. The vector values are in energy :doc:`units `. @@ -160,11 +160,11 @@ Restrictions """""""""""" This compute is part of the ASPHERE package. It is only enabled if -LAMMPS was built with that package. See the :doc:`Build package ` page for more info. +LAMMPS was built with that package. See the :doc:`Build package +` page for more info. -This compute requires that atoms store angular momentum and a -quaternion as defined by the :doc:`atom_style ellipsoid ` -command. +This compute requires that atoms store angular momentum and a quaternion +as defined by the :doc:`atom_style ellipsoid ` command. All particles in the group must be finite-size. They cannot be point particles, but they can be aspherical or spherical as defined by their diff --git a/doc/src/compute_temp_cs.rst b/doc/src/compute_temp_cs.rst index 0620fea9b7..4908b12797 100644 --- a/doc/src/compute_temp_cs.rst +++ b/doc/src/compute_temp_cs.rst @@ -31,27 +31,27 @@ on the center-of-mass velocity of atom pairs that are bonded to each other. This compute is designed to be used with the adiabatic core/shell model of :ref:`(Mitchell and Fincham) `. See the :doc:`Howto coreshell ` page for an overview of -the model as implemented in LAMMPS. Specifically, this compute -enables correct temperature calculation and thermostatting of -core/shell pairs where it is desirable for the internal degrees of -freedom of the core/shell pairs to not be influenced by a thermostat. -A compute of this style can be used by any command that computes a -temperature via :doc:`fix_modify ` -(e.g., :doc:`fix temp/rescale `, :doc:`fix npt `). +the model as implemented in LAMMPS. Specifically, this compute enables +correct temperature calculation and thermostatting of core/shell pairs +where it is desirable for the internal degrees of freedom of the +core/shell pairs to not be influenced by a thermostat. A compute of +this style can be used by any command that computes a temperature via +:doc:`fix_modify ` (e.g., :doc:`fix temp/rescale +`, :doc:`fix npt `). -Note that this compute does not require all ions to be polarized, -hence defined as core/shell pairs. One can mix core/shell pairs and -ions without a satellite particle if desired. The compute will -consider the non-polarized ions according to the physical system. +Note that this compute does not require all ions to be polarized, hence +defined as core/shell pairs. One can mix core/shell pairs and ions +without a satellite particle if desired. The compute will consider the +non-polarized ions according to the physical system. For this compute, core and shell particles are specified by two -respective group IDs, which can be defined using the -:doc:`group ` command. The number of atoms in the two groups -must be the same and there should be one bond defined between a pair -of atoms in the two groups. Non-polarized ions which might also be -included in the treated system should not be included into either of -these groups, they are taken into account by the *group-ID* (second -argument) of the compute. +respective group IDs, which can be defined using the :doc:`group +` command. The number of atoms in the two groups must be the +same and there should be one bond defined between a pair of atoms in the +two groups. Non-polarized ions which might also be included in the +treated system should not be included into either of these groups, they +are taken into account by the *group-ID* (second argument) of the +compute. The temperature is calculated by the formula @@ -60,54 +60,53 @@ The temperature is calculated by the formula \text{KE} = \frac{\text{dim}}{2} N k_B T, where KE is the total kinetic energy of the group of atoms (sum of -:math:`\frac12 m v^2`), dim = 2 or 3 is the dimensionality of the simulation, -:math:`N` is the number of atoms in the group, :math:`k_B` is the Boltzmann -constant, and :math:`T` is the absolute temperature. Note that -the velocity of each core or shell atom used in the KE calculation is -the velocity of the center-of-mass (COM) of the core/shell pair the -atom is part of. +:math:`\frac12 m v^2`), dim = 2 or 3 is the dimensionality of the +simulation, :math:`N` is the number of atoms in the group, :math:`k_B` +is the Boltzmann constant, and :math:`T` is the absolute temperature. +Note that the velocity of each core or shell atom used in the KE +calculation is the velocity of the center-of-mass (COM) of the +core/shell pair the atom is part of. A symmetric tensor, stored as a six-element vector, is also calculated by this compute for use in the computation of a pressure tensor by the -:doc:`compute pressue ` command. The formula for -the components of the tensor is the same as the above expression for +:doc:`compute pressue ` command. The formula for the +components of the tensor is the same as the above expression for :math:`E_\mathrm{kin}`, except that the 1/2 factor is NOT included and the :math:`v_i^2` is replaced by :math:`v_{i,x} v_{i,y}` for the :math:`xy` component, and so on. Note that because it lacks the 1/2 factor, these tensor components are twice those of the traditional kinetic energy tensor. The six components of the vector are ordered -:math:`xx`, :math:`yy`, :math:`zz`, :math:`xy`, :math:`xz`, -:math:`yz`. +:math:`xx`, :math:`yy`, :math:`zz`, :math:`xy`, :math:`xz`, :math:`yz`. The change this fix makes to core/shell atom velocities is essentially computing the temperature after a "bias" has been removed from the -velocity of the atoms. This "bias" is the velocity of the atom -relative to the center-of-mass velocity of the core/shell pair. If -this compute is used with a fix command that performs thermostatting -then this bias will be subtracted from each atom, thermostatting of -the remaining center-of-mass velocity will be performed, and the bias -will be added back in. This means the thermostatting will effectively -be performed on the core/shell pairs, instead of on the individual -core and shell atoms. Thermostatting fixes that work in this way -include :doc:`fix nvt `, :doc:`fix temp/rescale -`, :doc:`fix temp/berendsen `, -and :doc:`fix langevin `. +velocity of the atoms. This "bias" is the velocity of the atom relative +to the center-of-mass velocity of the core/shell pair. If this compute +is used with a fix command that performs thermostatting then this bias +will be subtracted from each atom, thermostatting of the remaining +center-of-mass velocity will be performed, and the bias will be added +back in. This means the thermostatting will effectively be performed on +the core/shell pairs, instead of on the individual core and shell atoms. +Thermostatting fixes that work in this way include :doc:`fix nvt +`, :doc:`fix temp/rescale `, :doc:`fix +temp/berendsen `, and :doc:`fix langevin +`. The internal energy of core/shell pairs can be calculated by the -:doc:`compute temp/chunk ` command, if chunks are defined -as core/shell pairs. See the :doc:`Howto coreshell ` doc -page for more discussion on how to do this. +:doc:`compute temp/chunk ` command, if chunks are +defined as core/shell pairs. See the :doc:`Howto coreshell +` doc page for more discussion on how to do this. Output info """"""""""" This compute calculates a global scalar (the temperature) and a global -vector of length 6 (symmertric tensor), which can be accessed by -indices 1--6. These values can be used by any command that uses -global scalar or vector values from a compute as input. +vector of length 6 (symmetric tensor), which can be accessed by indices +1--6. These values can be used by any command that uses global scalar +or vector values from a compute as input. -The scalar value calculated by this compute is "intensive". The -vector values are "extensive". +The scalar value calculated by this compute is "intensive". The vector +values are "extensive". The scalar value is in temperature :doc:`units `. The vector values are in energy :doc:`units `. diff --git a/doc/src/compute_temp_profile.rst b/doc/src/compute_temp_profile.rst index 47725cdcbc..9f6bbfc89c 100644 --- a/doc/src/compute_temp_profile.rst +++ b/doc/src/compute_temp_profile.rst @@ -210,10 +210,10 @@ will be for most thermostats. Related commands """""""""""""""" -:doc:`compute temp `, :doc:`compute temp/ramp - `, :doc:`compute temp/deform - `, :doc:`compute pressure - ` +:doc:`compute temp `, +:doc:`compute temp/ramp `, +:doc:`compute temp/deform `, +:doc:`compute pressure ` Default """"""" diff --git a/doc/src/compute_temp_ramp.rst b/doc/src/compute_temp_ramp.rst index d89a98fbea..643ca9d1dd 100644 --- a/doc/src/compute_temp_ramp.rst +++ b/doc/src/compute_temp_ramp.rst @@ -124,10 +124,10 @@ Restrictions Related commands """""""""""""""" -:doc:`compute temp `, :doc:`compute temp/profie - `, :doc:`compute temp/deform - `, :doc:`compute pressure - ` +:doc:`compute temp `, +:doc:`compute temp/profile `, +:doc:`compute temp/deform `, +:doc:`compute pressure ` Default """"""" diff --git a/doc/src/compute_temp_region_eff.rst b/doc/src/compute_temp_region_eff.rst index 12bc3f01a1..4193a0a7ec 100644 --- a/doc/src/compute_temp_region_eff.rst +++ b/doc/src/compute_temp_region_eff.rst @@ -38,7 +38,7 @@ contributions, as discussed by the :doc:`compute temp/eff ` command. Output info -"""""""""" +""""""""""" This compute calculates a global scalar (the temperature) and a global vector of length 6 (symmetric tensor), which can be accessed by From 79fd3852398c3f6d6c5eb737dd0125fa736f248b Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 21 Aug 2024 20:22:01 -0400 Subject: [PATCH 427/499] whitespace --- src/REPLICA/verlet_split.cpp | 2 +- src/REPLICA/verlet_split.h | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/src/REPLICA/verlet_split.cpp b/src/REPLICA/verlet_split.cpp index b270ad445d..acc776efc3 100644 --- a/src/REPLICA/verlet_split.cpp +++ b/src/REPLICA/verlet_split.cpp @@ -237,7 +237,7 @@ void VerletSplit::init() tip4pflag = force->kspace->tip4pflag; // invoke parent Verlet init - + Verlet::init(); } diff --git a/src/REPLICA/verlet_split.h b/src/REPLICA/verlet_split.h index 10835e0792..3528a1fe5f 100644 --- a/src/REPLICA/verlet_split.h +++ b/src/REPLICA/verlet_split.h @@ -40,7 +40,7 @@ class VerletSplit : public Verlet { int ratio; // ratio of Rspace procs to Kspace procs int *qsize, *qdisp, *xsize, *xdisp; // MPI gather/scatter params for block comm MPI_Comm block; // communicator within one block - + int tip4pflag; // 1 if Kspace method sets tip4pflag double **f_kspace; // copy of Kspace forces on Rspace procs From 9cd83a951370283555aabdf8c4c913c2ad0509d3 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 21 Aug 2024 22:29:54 -0400 Subject: [PATCH 428/499] remove dead code --- src/LATBOLTZ/fix_lb_fluid.cpp | 2 -- 1 file changed, 2 deletions(-) diff --git a/src/LATBOLTZ/fix_lb_fluid.cpp b/src/LATBOLTZ/fix_lb_fluid.cpp index 7b6e8cf22b..773f60cf0e 100644 --- a/src/LATBOLTZ/fix_lb_fluid.cpp +++ b/src/LATBOLTZ/fix_lb_fluid.cpp @@ -2416,7 +2416,6 @@ void FixLbFluid::dump(const bigint step) // Transpose local arrays to fortran-order for paraview output std::vector density_2_fort(size2); std::vector velocity_2_fort(size2 * 3); - int indexc = 0; for (int i = 0; i < subNbx + 3; i++) for (int j = 0; j < subNby + 3; j++) for (int k = 0; k < subNbz + 3; k++) { @@ -2424,7 +2423,6 @@ void FixLbFluid::dump(const bigint step) velocity_2_fort[0 + 3 * (i + (subNbx + 3) * (j + (subNby + 3) * k))] = u_lb[i][j][k][0]; velocity_2_fort[1 + 3 * (i + (subNbx + 3) * (j + (subNby + 3) * k))] = u_lb[i][j][k][1]; velocity_2_fort[2 + 3 * (i + (subNbx + 3) * (j + (subNby + 3) * k))] = u_lb[i][j][k][2]; - indexc++; } MPI_File_write_all(dump_file_handle_raw, &density_2_fort[0], 1, fluid_density_2_mpitype, From 446b9ed7b370408c8cf5ca9639d18f4a4dccd539 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 21 Aug 2024 22:32:29 -0400 Subject: [PATCH 429/499] make compatible with -DLAMMPS_BIGBIG --- src/MDI/fix_mdi_qm.cpp | 2 +- src/MDI/fix_mdi_qmmm.cpp | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/src/MDI/fix_mdi_qm.cpp b/src/MDI/fix_mdi_qm.cpp index 46071c5c90..e508315161 100644 --- a/src/MDI/fix_mdi_qm.cpp +++ b/src/MDI/fix_mdi_qm.cpp @@ -1114,7 +1114,7 @@ void FixMDIQM::unit_conversions() int compare_IDs(const int i, const int j, void *ptr) { - tagint *ids = (int *) ptr; + tagint *ids = (tagint *) ptr; if (ids[i] < ids[j]) return -1; if (ids[i] > ids[j]) return 1; return 0; diff --git a/src/MDI/fix_mdi_qmmm.cpp b/src/MDI/fix_mdi_qmmm.cpp index d45290811f..dc5653bfce 100644 --- a/src/MDI/fix_mdi_qmmm.cpp +++ b/src/MDI/fix_mdi_qmmm.cpp @@ -1962,7 +1962,7 @@ void FixMDIQMMM::unit_conversions() int compare_IDs(const int i, const int j, void *ptr) { - tagint *ids = (int *) ptr; + tagint *ids = (tagint *) ptr; if (ids[i] < ids[j]) return -1; if (ids[i] > ids[j]) return 1; return 0; From 4d6b998a7593fd2b5c4282cdeb130ad6dac485ba Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 22 Aug 2024 00:00:27 -0400 Subject: [PATCH 430/499] flang may be called flang-new --- cmake/presets/clang.cmake | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/cmake/presets/clang.cmake b/cmake/presets/clang.cmake index fce451d803..f55c5be44a 100644 --- a/cmake/presets/clang.cmake +++ b/cmake/presets/clang.cmake @@ -1,10 +1,10 @@ # preset that will enable clang/clang++ with support for MPI and OpenMP (on Linux boxes) # prefer flang over gfortran, if available -find_program(CLANG_FORTRAN NAMES flang gfortran f95) +find_program(CLANG_FORTRAN NAMES flang-new flang gfortran f95) set(ENV{OMPI_FC} ${CLANG_FORTRAN}) get_filename_component(_tmp_fc ${CLANG_FORTRAN} NAME) -if (_tmp_fc STREQUAL "flang") +if ((_tmp_fc STREQUAL "flang") OR (_tmp_fc STREQUAL "flang-new")) set(FC_STD_VERSION "-std=f2018") set(BUILD_MPI OFF) else() From 4a291f8bedd79cb8e4f1c6e93f1313cbd542fcc7 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 22 Aug 2024 00:59:06 -0400 Subject: [PATCH 431/499] spelling --- doc/src/Intro_authors.rst | 4 ++-- doc/utils/sphinx-config/false_positives.txt | 3 +++ 2 files changed, 5 insertions(+), 2 deletions(-) diff --git a/doc/src/Intro_authors.rst b/doc/src/Intro_authors.rst index cc8bbb7ca7..78c8506421 100644 --- a/doc/src/Intro_authors.rst +++ b/doc/src/Intro_authors.rst @@ -51,7 +51,7 @@ lammps.org". General questions about LAMMPS should be posted in the * - `Jacob R. Gissinger `_ - Stevens Institute of Technology - jgissing at stevens.edu - - reactive molecular dynamics, macromolecular systems, type labels + - reactive molecular dynamics, macro-molecular systems, type labels * - James Goff - SNL - jmgoff at sandia.gov @@ -59,7 +59,7 @@ lammps.org". General questions about LAMMPS should be posted in the * - Megan McCarthy - SNL - megmcca at sandia.gov - - alloys, microstucture, machine learned potentials + - alloys, micro-structure, machine learned potentials * - Stan Moore - SNL - stamoor at sandia.gov diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index f1d9c0b748..ae4b52efee 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -407,6 +407,7 @@ Bybee bz Cadarache cadetblue +Caen Cagin calc calibrationfunctions @@ -1705,6 +1706,7 @@ jec Jeffers jewett Jewett +jgissing ji Jiang Jiao @@ -3550,6 +3552,7 @@ Steinhauser Stepaniants stepwise Stesmans +stevens stiffnesses Stillinger stk From f24b7c02edb0a6f51a7a9c97b018897d72388136 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 22 Aug 2024 01:23:09 -0400 Subject: [PATCH 432/499] add label for plots selection --- tools/lammps-gui/chartviewer.cpp | 1 + 1 file changed, 1 insertion(+) diff --git a/tools/lammps-gui/chartviewer.cpp b/tools/lammps-gui/chartviewer.cpp index 8d5c3f3d56..71ba07de4c 100644 --- a/tools/lammps-gui/chartviewer.cpp +++ b/tools/lammps-gui/chartviewer.cpp @@ -82,6 +82,7 @@ ChartWindow::ChartWindow(const QString &_filename, QWidget *parent) : top->addWidget(menu); top->addSpacerItem(new QSpacerItem(1, 1, QSizePolicy::Expanding, QSizePolicy::Minimum)); top->addWidget(dummy); + top->addWidget(new QLabel("Plot:")); top->addWidget(smooth); top->addWidget(new QLabel(" Smooth:")); top->addWidget(window); From 5f58650d2c3129f2f35ac1a68f9c6304aab5b2c4 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 22 Aug 2024 01:23:34 -0400 Subject: [PATCH 433/499] update LAMMPS-GUI documentation for recent changes --- doc/src/Howto_lammps_gui.rst | 162 +++++++++++++---------- doc/src/JPG/lammps-gui-chart.png | Bin 89581 -> 108113 bytes doc/src/JPG/lammps-gui-prefs-accel.png | Bin 33733 -> 32436 bytes doc/src/JPG/lammps-gui-prefs-editor.png | Bin 41615 -> 39899 bytes doc/src/JPG/lammps-gui-prefs-general.png | Bin 61270 -> 60580 bytes doc/src/JPG/lammps-gui-prefs-image.png | Bin 47477 -> 44816 bytes 6 files changed, 91 insertions(+), 71 deletions(-) diff --git a/doc/src/Howto_lammps_gui.rst b/doc/src/Howto_lammps_gui.rst index dc7d02425e..09ec0470a0 100644 --- a/doc/src/Howto_lammps_gui.rst +++ b/doc/src/Howto_lammps_gui.rst @@ -156,7 +156,7 @@ and then starts with an empty buffer in the *Editor* window. If arguments are given LAMMPS will use first command line argument as the file name for the *Editor* buffer and reads its contents into the buffer, if the file exists. All further arguments are ignored. Files can also be opened via -the ``File`` menu, the `Ctrl-O` (`Command-O` on macOS) keyboard shortcut +the *File* menu, the `Ctrl-O` (`Command-O` on macOS) keyboard shortcut or by drag-and-drop of a file from a graphical file manager into the editor window. If a file extension (e.g. ``.lmp``) has been registered with the graphical environment to launch LAMMPS-GUI, an existing input file can @@ -174,7 +174,7 @@ Running LAMMPS ^^^^^^^^^^^^^^ From within the LAMMPS-GUI main window LAMMPS can be started either from -the ``Run`` menu using the ``Run LAMMPS from Editor Buffer`` entry, by +the *Run* menu using the *Run LAMMPS from Editor Buffer* entry, by the keyboard shortcut `Ctrl-Enter` (`Command-Enter` on macOS), or by clicking on the green "Run" button in the status bar. All of these operations causes LAMMPS to process the entire input script in the @@ -189,7 +189,7 @@ using the contents of the input buffer for the run (via the interface), and **not** the original file it was read from. Thus, if there are unsaved changes in the buffer, they *will* be used. As an alternative, it is also possible to run LAMMPS by reading the contents -of a file from the ``Run LAMMPS from File`` menu entry or with +of a file from the *Run LAMMPS from File* menu entry or with `Ctrl-Shift-Enter`. This option may be required in some rare cases where the input uses some functionality that is not compatible with running LAMMPS from a string buffer. For consistency, any unsaved @@ -203,7 +203,7 @@ before LAMMPS can be run from a file. While LAMMPS is running, the contents of the status bar change. On the left side there is a text indicating that LAMMPS is running, which also indicates the number of active threads, when thread-parallel -acceleration was selected in the ``Preferences`` dialog. On the right +acceleration was selected in the *Preferences* dialog. On the right side, a progress bar is shown that displays the estimated progress for the current :doc:`run ` or :doc:`minimize ` command. @@ -230,8 +230,8 @@ Up to three additional windows may open during a run: More information on those windows and how to adjust their behavior and contents is given below. -An active LAMMPS run can be stopped cleanly by using either the ``Stop -LAMMPS`` entry in the ``Run`` menu, the keyboard shortcut `Ctrl-/` +An active LAMMPS run can be stopped cleanly by using either the *Stop +LAMMPS* entry in the *Run* menu, the keyboard shortcut `Ctrl-/` (`Command-/` on macOS), or by clicking on the red button in the status bar. This will cause the running LAMMPS process to complete the current timestep (or iteration for energy minimization) and then complete the @@ -261,7 +261,7 @@ The runs are counted and the run number for the current run is displayed in the window title. It is possible to change the behavior of LAMMPS-GUI in the preferences dialog to create a *new* *Output* window for every run or to not show the current *Output* window. It is also -possible to show or hide the *current* *Output* window from the ``View`` +possible to show or hide the *current* *Output* window from the *View* menu. The text in the *Output* window is read-only and cannot be modified, but @@ -298,18 +298,36 @@ plot of thermodynamic output of the LAMMPS calculation as shown below. The drop down menu on the top right allows selection of different properties that are computed and written to thermo output. Only one -property can be shown at a time. The plots are updated with new data as -the run progresses, so they can be used to visually monitor the -evolution of available properties. The window title shows the current -run number that this chart window corresponds to. Same as for the -*Output* window, the chart window is replaced on each new run, but the -behavior can be changed in the preferences dialog. +property can be shown at a time. The plots are updated regularly with +new data as the run progresses, so they can be used to visually monitor +the evolution of available properties. The update interval can be set +in the *Preferences* dialog. By default, the raw data for the selected +property is plotted as a blue graph. As soon as there are a sufficient +number of data points, there will be a second graph shown in red with a +smoothed version of the data. From the drop down menu on the top left, +you can select whether to plot only the raw data, only the smoothed +data or both. The smoothing uses a `Savitzky-Golay convolution filter +`_ The +window width (left) and order (right) parameters can be set in the boxes +next to the drop down menu. Default settings are 10 and 4 which means +that the smoothing window includes 10 points each to the left and the +right of the current data point and a fourth order polynomial is fit to +the data in the window. + +You can use the mouse to zoom into the graph (hold the left button and +drag to mark an area) or zoom out (right click) and you can reset the +view with a click to the "lens" button next to the data drop down menu. + +The window title shows the current run number that this chart window +corresponds to. Same as for the *Output* window, the chart window is +replaced on each new run, but the behavior can be changed in the +*Preferences* dialog. .. versionadded:: 1.6 Support for YAML export added -From the ``File`` menu on the top left, it is possible to save an image +From the *File* menu on the top left, it is possible to save an image of the currently displayed plot or export the data in either plain text columns (for use by plotting tools like `gnuplot `_ or `grace @@ -362,7 +380,7 @@ Variable Info During a run, it may be of interest to monitor the value of input script variables, for example to monitor the progress of loops. This can be -done by enabling the "Variables Window" in the ``View`` menu or by using +done by enabling the "Variables Window" in the *View* menu or by using the `Ctrl-Shift-W` keyboard shortcut. This shows info similar to the :doc:`info variables ` command in a separate window as shown below. @@ -375,7 +393,7 @@ Like for the *Output* and *Charts* windows, its content is continuously updated during a run. It will show "(none)" if there are no variables defined. Note that it is also possible to *set* :doc:`index style variables `, that would normally be set via command line -flags, via the "Set Variables..." dialog from the ``Run`` menu. +flags, via the "Set Variables..." dialog from the *Run* menu. LAMMPS-GUI automatically defines the variable "gui_run" to the current value of the run counter. That way it is possible to automatically record a separate log for each run attempt by using the command @@ -392,7 +410,7 @@ at the beginning of an input file. That would record logs to files Snapshot Image Viewer --------------------- -By selecting the ``Create Image`` entry in the ``Run`` menu, or by +By selecting the *Create Image* entry in the *Run* menu, or by hitting the `Ctrl-I` (`Command-I` on macOS) keyboard shortcut, or by clicking on the "palette" button in the status bar of the *Editor* window, LAMMPS-GUI sends a custom :doc:`write_dump image ` @@ -429,7 +447,7 @@ diameters are all the same. Buttons for toggling shininess and re-centering were added. The default image size, some default image quality settings, the view -style and some colors can be changed in the ``Preferences`` dialog +style and some colors can be changed in the *Preferences* dialog window. From the image viewer window further adjustments can be made: actual image size, high-quality (SSAO) rendering, anti-aliasing, view style, display of box or axes, zoom factor. The view of the system can @@ -441,14 +459,14 @@ display updated. The small palette icon on the top left is colored while LAMMPS is running to render the new image; it is grayed out when LAMMPS is finished. When there are many atoms to render and high quality images with anti-aliasing are requested, re-rendering may take -several seconds. From the ``File`` menu of the image window, the +several seconds. From the *File* menu of the image window, the current image can be saved to a file (keyboard shortcut `Ctrl-S`) or copied to the clipboard (keyboard shortcut `Ctrl-C`) for pasting the image into another application. .. versionadded:: 1.6 -From the ``File`` menu it is also possible to copy the current +From the *File* menu it is also possible to copy the current :doc:`dump image ` and :doc:`dump_modify ` commands to the clipboard so they can be pasted into a LAMMPS input file so that the visualization settings of the snapshot image can be repeated @@ -469,7 +487,7 @@ save or not save the buffer contents to a file. .. versionadded:: 1.6 The editor has an auto-save mode that can be enabled or disabled in the -``Preferences`` dialog. In auto-save mode, the editor buffer is +*Preferences* dialog. In auto-save mode, the editor buffer is automatically saved before running LAMMPS or before exiting LAMMPS-GUI. Context Specific Word Completion @@ -486,7 +504,7 @@ a word have been typed. The word can then be completed through selecting an entry by scrolling up and down with the cursor keys and selecting with the 'Enter' key or by clicking on the entry with the mouse. The automatic completion -pop-up can be disabled in the ``Preferences`` dialog, but the completion +pop-up can be disabled in the *Preferences* dialog, but the completion can still be requested manually by either hitting the 'Shift-TAB' key or by right-clicking with the mouse and selecting the option from the context menu. Most of the completion information is retrieved from the @@ -504,7 +522,7 @@ whitespace padding to commands, type specifiers, IDs and names. This reformatting is performed manually by hitting the 'Tab' key. It is also possible to have this done automatically when hitting the 'Enter' key to start a new line. This feature can be turned on or off in the -``Preferences`` dialog for ``Editor Settings`` with the +*Preferences* dialog for *Editor Settings* with the "Reformat with 'Enter'" checkbox. The amount of padding for multiple categories can be adjusted in the same dialog. @@ -566,56 +584,55 @@ for confirmation before continuing, since large restart files may require large amounts of RAM since the entire system must be read into RAM. Thus restart file for large simulations that have been run on an HPC cluster may overload a laptop or local -workstation. The ``Show Details...`` button will display a rough +workstation. The *Show Details...* button will display a rough estimate of the additional memory required. Menu ---- -The menu bar has entries ``File``, ``Edit``, ``Run``, ``View``, and -``About``. Instead of using the mouse to click on them, the individual +The menu bar has entries *File*, *Edit*, *Run*, *View*, and +*About*. Instead of using the mouse to click on them, the individual menus can also be activated by hitting the `Alt` key together with the corresponding underlined letter, that is `Alt-F` activates the -``File`` menu. For the corresponding activated sub-menus, the key +*File* menu. For the corresponding activated sub-menus, the key corresponding the underlined letters can be used to select entries instead of using the mouse. File ^^^^ -The ``File`` menu offers the usual options: +The *File* menu offers the usual options: -- ``New`` clears the current buffer and resets the file name to ``*unknown*`` -- ``Open`` opens a dialog to select a new file for editing in the *Editor* -- ``View`` opens a dialog to select a file for viewing in a *separate* window (read-only) with support for on-the-fly decompression as explained above. -- ``Inspect restart`` opens a dialog to select a file. If that file is a :doc:`LAMMPS restart ` three windows with :ref:`information about the file are opened `. -- ``Save`` saves the current file; if the file name is ``*unknown*`` +- *New* clears the current buffer and resets the file name to ``*unknown*`` +- *Open* opens a dialog to select a new file for editing in the *Editor* +- *View* opens a dialog to select a file for viewing in a *separate* window (read-only) with support for on-the-fly decompression as explained above. +- *Inspect restart* opens a dialog to select a file. If that file is a :doc:`LAMMPS restart ` three windows with :ref:`information about the file are opened `. +- *Save* saves the current file; if the file name is ``*unknown*`` a dialog will open to select a new file name -- ``Save As`` opens a dialog to select and new file name (and folder, if +- *Save As* opens a dialog to select and new file name (and folder, if desired) and saves the buffer to it. Writing the buffer to a different folder will also switch the current working directory to that folder. -- ``Quit`` exits LAMMPS-GUI. If there are unsaved changes, a dialog will +- *Quit* exits LAMMPS-GUI. If there are unsaved changes, a dialog will appear to either cancel the operation, or to save, or to not save the modified buffer. -In addition, up to 5 recent file names will be listed after the ``Open`` +In addition, up to 5 recent file names will be listed after the *Open* entry that allows re-opening recently opened files. This list is stored when quitting and recovered when starting again. Edit ^^^^ -The ``Edit`` menu offers the usual editor functions like ``Undo``, -``Redo``, ``Cut``, ``Copy``, ``Paste``. It can also open a -``Preferences`` dialog (keyboard shortcut `Ctrl-P`) and allows deletion -of all stored preferences and settings, so they are reset to their -default values. +The *Edit* menu offers the usual editor functions like *Undo*, *Redo*, +*Cut*, *Copy*, *Paste*. It can also open a *Preferences* dialog +(keyboard shortcut `Ctrl-P`) and allows deleting all stored preferences +and settings, so they are reset to their default values. Run ^^^ -The ``Run`` menu has options to start and stop a LAMMPS process. Rather +The *Run* menu has options to start and stop a LAMMPS process. Rather than calling the LAMMPS executable as a separate executable, the LAMMPS-GUI is linked to the LAMMPS library and thus can run LAMMPS internally through the :ref:`LAMMPS C-library interface ` @@ -635,11 +652,11 @@ from a string buffer. The LAMMPS calculations are run in a concurrent thread so that the GUI can stay responsive and be updated during the run. The GUI can retrieve data from the running LAMMPS instance and tell it to stop at the next -timestep. The ``Stop LAMMPS`` entry will do this by calling the +timestep. The *Stop LAMMPS* entry will do this by calling the :cpp:func:`lammps_force_timeout` library function, which is equivalent to a :doc:`timer timeout 0 ` command. -The ``Set Variables...`` entry opens a dialog box where +The *Set Variables...* entry opens a dialog box where :doc:`index style variables ` can be set. Those variables are passed to the LAMMPS instance when it is created and are thus set *before* a run is started. @@ -648,23 +665,23 @@ set *before* a run is started. :align: center :scale: 75% -The ``Set Variables`` dialog will be pre-populated with entries that +The *Set Variables* dialog will be pre-populated with entries that are set as index variables in the input and any variables that are used but not defined, if the built-in parser can detect them. New -rows for additional variables can be added through the ``Add Row`` -button and existing rows can be deleted by clicking on the ``X`` icons +rows for additional variables can be added through the *Add Row* +button and existing rows can be deleted by clicking on the *X* icons on the right. -The ``Create Image`` entry will send a :doc:`dump image ` +The *Create Image* entry will send a :doc:`dump image ` command to the LAMMPS instance, read the resulting file, and show it -in an ``Image Viewer`` window. +in an *Image Viewer* window. -The ``View in OVITO`` entry will launch `OVITO `_ +The *View in OVITO* entry will launch `OVITO `_ with a :doc:`data file ` containing the current state of the system. This option is only available if LAMMPS-GUI can find the OVITO executable in the system path. -The ``View in VMD`` entry will launch VMD with a :doc:`data file +The *View in VMD* entry will launch VMD with a :doc:`data file ` containing the current state of the system. This option is only available if LAMMPS-GUI can find the VMD executable in the system path. @@ -672,24 +689,24 @@ system path. View ^^^^ -The ``View`` menu offers to show or hide additional windows with log +The *View* menu offers to show or hide additional windows with log output, charts, slide show, variables, or snapshot images. The default settings for their visibility can be changed in the -``Preferences dialog``. +*Preferences* dialog. About ^^^^^ -The ``About`` menu finally offers a couple of dialog windows and an +The *About* menu finally offers a couple of dialog windows and an option to launch the LAMMPS online documentation in a web browser. The -``About LAMMPS-GUI`` entry displays a dialog with a summary of the +*About LAMMPS-GUI* entry displays a dialog with a summary of the configuration settings of the LAMMPS library in use and the version -number of LAMMPS-GUI itself. The ``Quick Help`` displays a dialog with -a minimal description of LAMMPS-GUI. The ``LAMMPS-GUI Howto`` entry +number of LAMMPS-GUI itself. The *Quick Help* displays a dialog with +a minimal description of LAMMPS-GUI. The *LAMMPS-GUI Howto* entry will open this documentation page from the online documentation in a web -browser window. The ``LAMMPS Manual`` entry will open the main page of +browser window. The *LAMMPS Manual* entry will open the main page of the LAMMPS online documentation in a web browser window. -The ``LAMMPS Tutorial`` entry will open the main page of the set of +The *LAMMPS Tutorial* entry will open the main page of the set of LAMMPS tutorials authored and maintained by Simon Gravelle at https://lammpstutorials.github.io/ in a web browser window. @@ -698,7 +715,7 @@ https://lammpstutorials.github.io/ in a web browser window. Preferences ----------- -The ``Preferences`` dialog allows customization of the behavior and +The *Preferences* dialog allows customization of the behavior and look of LAMMPS-GUI. The settings are grouped and each group is displayed within a tab. @@ -745,7 +762,7 @@ General Settings: otherwise each command will create a new image window. - *Path to LAMMPS Shared Library File:* this option is only visible when LAMMPS-GUI was compiled to load the LAMMPS library at run time - instead of being linked to it directly. With the ``Browse..`` button + instead of being linked to it directly. With the *Browse..* button or by changing the text, a different shared library file with a different compilation of LAMMPS with different settings or from a different version can be loaded. After this setting was changed, @@ -755,16 +772,19 @@ General Settings: log) of the application can be set. - *Select Text Font:* Opens a font selection dialog where the type and size for the text editor and log font of the application can be set. -- *GUI update interval:* Allows to set the time interval between GUI and - data updates during a LAMMPS run in milliseconds. The default is to - update the GUI every 10 milliseconds. This is good for many cases. - Set this to 100 milliseconds or more if LAMMPS-GUI consumes too many - resources during a run. For LAMMPS runs that run *very* fast (for - example in tutorial examples), however, data may be missed and through - lowering this interval, this can be corrected. However, this will - make the GUI use more resources, which may be a problem on some - computers with slower CPUs and a small number of CPU cores. This +- *Data update interval:* Allows to set the time interval between data + updates during a LAMMPS run in milliseconds. The default is to update + the data (for charts and output window) every 10 milliseconds. This + is good for many cases. Set this to 100 milliseconds or more if + LAMMPS-GUI consumes too many resources during a run. For LAMMPS runs + that run *very* fast (for example in tutorial examples), however, data + may be missed and through lowering this interval, this can be + corrected. However, this will make the GUI use more resources. This setting may be changed to a value between 1 and 1000 milliseconds. +- *Charts update interval:* Allows to set the time interval between redrawing + the plots in the *Charts* window in milliseconds. The default is to + redraw the plots every 500 milliseconds. This is just for the drawing, + data collection is managed with the previous setting. Accelerators: ^^^^^^^^^^^^^ @@ -780,7 +800,7 @@ Snapshot Image: ^^^^^^^^^^^^^^^ This tab allows setting defaults for the snapshot images displayed in -the ``Image Viewer`` window, such as its dimensions and the zoom factor +the *Image Viewer* window, such as its dimensions and the zoom factor applied. The *Antialias* switch will render images with twice the number of pixels for width and height and then smoothly scale the image back to the requested size. 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